diff --git a/.circleci/config.yml b/.circleci/config.yml index d44d3263d..4964ea907 100644 --- a/.circleci/config.yml +++ b/.circleci/config.yml @@ -48,29 +48,40 @@ variables: shell: /bin/bash command: | cd build - ctest --output-on-failure --verbose + ctest -N \ + | sed -n 's/.*Test #[0-9]\+: \(.*\)/\1/p' \ + | circleci tests split \ + | tr '\n' '|' \ + | sed 's/|$//' \ + | xargs -I {} ctest --verbose --output-on-failure -R "{}" jobs: serial-py3: + parallelism: 4 <<: *ubuntu-2204 steps: - - checkout + - checkout: + method: blobless - *configure-serial - *build - *tests omp-py3: + parallelism: 4 <<: *ubuntu-2204 environment: - OMP_NUM_THREADS: '2' steps: - - checkout + - checkout: + method: blobless - *configure-omp - *build - *tests mpi-py3: + parallelism: 4 <<: *ubuntu-2204 steps: - - checkout + - checkout: + method: blobless - *configure-mpi - *build - *tests diff --git a/.github/workflows/build-test.yml b/.github/workflows/build-test.yml index e8a3aa0bc..cde8b591c 100644 --- a/.github/workflows/build-test.yml +++ b/.github/workflows/build-test.yml @@ -26,7 +26,16 @@ jobs: os: [ubuntu-latest] #, macos-12] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v4 + + - name: Cache conda + uses: actions/cache@v4 + env: + CACHE_NUMBER: 0 # Increase this value to reset cache if .github/mrchem-gha.yml has not changed + with: + path: ~/conda_pkgs_dir + key: + ${{ matrix.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('.github/mrchem-gha.yml') }} - uses: conda-incubator/setup-miniconda@v3 with: @@ -35,7 +44,7 @@ jobs: activate-environment: mrchem-gha environment-file: .github/mrchem-gha.yml channel-priority: true - python-version: 3.9 + python-version: 3.11 use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly! - name: Configure diff --git a/doc/users/manual.rst b/doc/users/manual.rst index b9d18bcac..ff0bef4e3 100644 --- a/doc/users/manual.rst +++ b/doc/users/manual.rst @@ -43,3 +43,4 @@ in more detail in the sections below. qcengine program_json geometry_optimization.rst + pseudopotentials.rst diff --git a/doc/users/na_pp.inp b/doc/users/na_pp.inp new file mode 100644 index 000000000..2f1b15016 --- /dev/null +++ b/doc/users/na_pp.inp @@ -0,0 +1,27 @@ +world_prec = 1e-04 +world_unit = bohr + +Pseudopotential { +$pp_files +{ +"Na": "psppar.Na" +} +$end +} + +SCF { + initial_mixing_steps = 2 +} + +Molecule { +charge = 0 +multiplicity = 2 +$coords +Na 0.0 0.0 0.0 +$end +} + +WaveFunction { + method = pbe + restricted = false +} diff --git a/doc/users/pseudopotentials.rst b/doc/users/pseudopotentials.rst new file mode 100644 index 000000000..3899da95f --- /dev/null +++ b/doc/users/pseudopotentials.rst @@ -0,0 +1,108 @@ +--------------------------------- +Pseudopotential calculations +--------------------------------- + +MRChem supports Goedecker-Teter-Hutter (GTH) pseudopotentials, which replace +core electrons with an effective potential. This reduces the number of electrons +that need to be treated explicitly, which can significantly lower the +computational cost.. + +Setting up a pseudopotential calculation +---------------------------------------- + +A pseudopotential calculation is set up by adding a ``Pseudopotential`` section +to the input file. The ``pp_files`` keyword is a JSON string that maps elements +(or atom indices) to pseudopotential parameter files. Here is an example for a +sodium atom: + +.. include:: na_pp.inp + :literal: + +The pseudopotential parameter file (here ``psppar.Na``) must be present in +the working directory when the calculation is launched. These files follow the +PSPPAR format used by BigDFT and contain the local potential +parameters, non-local projectors and optionally non-linear core correction +(NLCC) data. + +Assigning pseudopotentials +-------------------------- + +The ``pp_files`` keyword accepts a JSON dictionary. Keys can be either element +symbols or atom indices (1-based). This allows flexible assignment: + +**By element** -- all atoms of that element use the same pseudopotential:: + + $pp_files + { + "Na": "psppar.Na", + "Cl": "psppar.Cl" + } + $end + +**By index** -- specific atoms can be assigned individually:: + + $pp_files + { + "1": "psppar.Na", + "2": "psppar.Cl" + } + $end + +**Mixed all-electron and pseudopotential** -- setting an empty string or +``"none"`` for an element will use the all-electron description for that +element:: + + $pp_files + { + "Na": "psppar.Na", + "O": "none" + } + $end + +Atoms that are not mentioned in ``pp_files`` at all will also default to +all-electron treatment. + +Pseudopotential precision +------------------------- + +The precision of the pseudopotential construction is controlled by +``pp_prec``, which defaults to ``world_prec``. In most cases the default +is sufficient, but it can be set explicitly if needed:: + + Pseudopotential { + $pp_files + { + "Na": "psppar.Na" + } + $end + pp_prec = 1.0e-6 + } + +PSPPAR file format +------------------ + +The pseudopotential parameter files use the format from the BigDFT/Goedecker +pseudopotential library. A typical file looks like this:: + + spin-polarized 1 2.840 5.800 ... + 11.000 1.000 20240517 zatom, zion, date + 12 -101130 1 0 2002 0 pspcod, ixc, lmax, ... + 0.7499... 2 -0.7392... -0.1720... rloc nloc c1 .. cnloc + 2 nsep + 0.7125... 2 0.3650... -0.1023... s-projector + 0.7522... + 0.9000... 1 0.4314... p-projector + 0.0000... + 0.5941... 0.3564... rcore, qcore (nlcc) + +The key quantities read from this file are: + +- ``zion``: ionic charge (number of valence electrons) +- ``rloc``, ``nloc``, ``c1..cnloc``: local pseudopotential parameters +- ``nsep``: number of non-local (separable) projector channels +- For each channel: projector radius, dimension, and h-matrix elements +- Optional NLCC parameters: ``rcore`` and ``qcore`` + +GTH pseudopotential files for most elements can be obtained from the +`CP2K GTH pseudopotential repository `_. +or from here: https://github.com/OpenCPMD/GTH-pseudopotentials/tree/main diff --git a/doc/users/schema_input.json b/doc/users/schema_input.json index ba19e1555..5299e0c0b 100644 --- a/doc/users/schema_input.json +++ b/doc/users/schema_input.json @@ -130,7 +130,8 @@ "final_prec": float, # Final precision for solver "helmholtz_prec": float, # Precision for Helmholtz operators "orbital_thrs": float, # Convergence threshold orbitals - "energy_thrs":float # Convergence threshold energy + "energy_thrs": float, # Convergence threshold energy + "deltascf_method": string # Name of DeltaSCF method }, "properties": { # Collection of properties to compute "dipole_moment": { # Collection of dipole moments diff --git a/doc/users/user_inp.rst b/doc/users/user_inp.rst index fc4da7e58..fe8b59989 100644 --- a/doc/users/user_inp.rst +++ b/doc/users/user_inp.rst @@ -380,6 +380,7 @@ The optimization is controlled by the following keywords (defaults shown): final_prec = -1.0 # Dynamic precision, final value orbital_thrs = 10 * world_prec # Convergence threshold orbitals energy_thrs = -1.0 # Convergence threshold energy + deltascf_method = none # Method to use for a DeltaSCF calculation } If ``run = false`` no SCF is performed, and the properties are computed directly @@ -408,6 +409,9 @@ This means that the number of correct digits in the total energy will be saturated well before this point, and one should rather use the ``energy_thrs`` keyword in this case in order to save a few iterations. +There is also the possibility to run a DeltaSCF calculation using either the +``MOM`` or ``IMOM`` method. + .. note:: It is usually not feasible to converge the orbitals *beyond* the overall diff --git a/doc/users/user_ref.rst b/doc/users/user_ref.rst index eab00a744..1a0f9497e 100644 --- a/doc/users/user_ref.rst +++ b/doc/users/user_ref.rst @@ -231,12 +231,24 @@ User input reference **Default** ``-1`` - :omp_threads: Force the number of omp threads (leave default is better). + :bank_per_node: Number of MPI processes per node exclusively dedicated to manage orbital bank. **Type** ``int`` **Default** ``-1`` + :omp_threads: Force the number of omp threads for worker processes (leave default is better). + + **Type** ``int`` + + **Default** ``-1`` + + :use_omp_num_threads: This will use the environment variable OMP_NUM_THREADS to determine the average number of threads for OMP (bank will use 1, workers may use more). + + **Type** ``bool`` + + **Default** ``False`` + :Basis: Define polynomial basis. :red:`Keywords` @@ -353,6 +365,21 @@ User input reference **Predicates** - ``value.lower() in ['point_like', 'point_parabola', 'point_minimal', 'finite_gaussian', 'finite_sphere']`` + :Pseudopotential: Define the pseudopotentials. + + :red:`Keywords` + :pp_files: Json string of pseudopotential files. The key can be the element symbol or a number. When the key is an element symbol, all atoms of that element will use the given pseudopotential. When the key is a number (index is 1 based), the corresponding atom will use the given pseudopotential. When the value is an empty string, an all electron calculation will be performed for the corresponding atom or element. + + **Type** ``str`` + + **Default** ``{}`` + + :pp_prec: Precision parameter used in construction of pseudopotentials. + + **Type** ``float`` + + **Default** ``user['world_prec']`` + :ZORA: Define required parameters for the ZORA Hamiltonian. :red:`Keywords` @@ -656,7 +683,7 @@ User input reference **Default** ``initial_guess/y_b`` - :cube_vectors: Directory where cube vectors are stored for mrchem calculation. + :cube_vectors: Directory where cube vectors are stored for MRChem calculation. **Type** ``str`` @@ -728,14 +755,32 @@ User input reference **Default** ``-1.0`` - :guess_type: Type of initial guess for ground state orbitals. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. This will load MRA and electron spin configuration directly from the checkpoint files, which are thus required to be identical in the two calculations. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup, which means that the electron spin configuration and MRA can be different in the two calculations. ``gto`` reads precomputed GTO orbitals (requires extra non-standard input files for basis set and MO coefficients). ``core`` and ``sad`` will diagonalize the Fock matrix in the given AO basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. ``cube`` will start from orbitals saved in cubefiles from external calculations. + :guess_type: Type of initial guess for ground state orbitals. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. This will load MRA and electron spin configuration directly from the checkpoint files, which are thus required to be identical in the two calculations. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup, which means that the electron spin configuration and MRA can be different in the two calculations. ``gto`` reads precomputed GTO orbitals (requires extra non-standard input files for basis set and MO coefficients). ``core`` and ``sad`` will diagonalize the Fock matrix in the given AO basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. ``cube`` will start from orbitals saved in cubefiles from external calculations. ``nao`` will start from orbitals saved in NAO format from external calculations. It also allows for some mixing iterations to converge the initial guess within the nao basis. **Type** ``str`` **Default** ``sad_gto`` **Predicates** - - ``value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube']`` + - ``value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube', 'nao']`` + + :nao_directory: Directory where NAO orbitals are stored for MRChem calculation. + + **Type** ``str`` + + **Default** ``none`` + + :initial_mixing_steps: Number of mixing iterations to converge the initial guess within the nao basis. + + **Type** ``int`` + + **Default** ``4`` + + :initial_mixing_step_size: Step size for the mixing iterations to converge the initial guess within the nao basis. + + **Type** ``float`` + + **Default** ``0.4`` :write_checkpoint: Write orbitals to disk in each iteration, file name ``/phi_scf_idx_<0..N>``. Can be used as ``chk`` initial guess in subsequent calculations. Note: must be given in quotes if there are slashes in the path "path/to/checkpoint". @@ -752,6 +797,12 @@ User input reference **Predicates** - ``value[-1] != '/'`` + :write_orbitals_txt: Write final orbitals to disk, in text format, file name ``/phi_

_scf_idx_<0..Np/Na/Nb>``. Can be used as ``mw`` initial guess in subsequent calculations. + + **Type** ``bool`` + + **Default** ``False`` + :path_orbitals: Path to where converged orbitals will be written in connection with the ``write_orbitals`` keyword. Note: must be given in quotes if there are slashes in the path "path/to/orbitals". **Type** ``str`` @@ -767,6 +818,12 @@ User input reference **Default** ``True`` + :deltascf_method: Method to use for a DeltaSCF calculation. Options are ``none`` for a normal SCF run, ``MOM`` for a run using the MOM method and ``IMOM`` for a run using the IMOM method. + + **Type** ``str`` + + **Default** ``none`` + :write_orbitals: Write final orbitals to disk, file name ``/phi_

_scf_idx_<0..Np/Na/Nb>``. Can be used as ``mw`` initial guess in subsequent calculations. **Type** ``bool`` @@ -1071,6 +1128,15 @@ User input reference **Default** ``0.005`` + :OrbitalOccupancies: Modify the default orbital occupancies in order to perform a DeltaSCF calculation. + + :red:`Keywords` + :occupancies: List of orbitals, i, for which the default occupancy, f, should be overwritten, written as a list in the format "i f_up f_down", where the orbitals are indexed from zero. + + **Type** ``str`` + + **Default** ```` + :Constants: Physical and mathematical constants used by MRChem :red:`Keywords` @@ -12254,4 +12320,4 @@ User input reference **Type** ``float`` **Default** ``0.00011186082063`` - + \ No newline at end of file diff --git a/external/upstream/fetch_eigen3.cmake b/external/upstream/fetch_eigen3.cmake index be8f9e0bc..68a6683c8 100644 --- a/external/upstream/fetch_eigen3.cmake +++ b/external/upstream/fetch_eigen3.cmake @@ -1,4 +1,4 @@ -find_package(Eigen3 3.4 CONFIG QUIET +find_package(Eigen3 CONFIG QUIET NO_CMAKE_PATH NO_CMAKE_PACKAGE_REGISTRY ) diff --git a/external/upstream/fetch_mrcpp.cmake b/external/upstream/fetch_mrcpp.cmake index 8ac2f8e63..f58d7a843 100644 --- a/external/upstream/fetch_mrcpp.cmake +++ b/external/upstream/fetch_mrcpp.cmake @@ -37,9 +37,9 @@ else() FetchContent_Declare(mrcpp_sources QUIET GIT_REPOSITORY - https://github.com/MRChemSoft/mrcpp.git + https://github.com/MRChemSoft/mrcpp.git GIT_TAG - 0e5b32003eed8e1abb22a44ba4e1a2ce9fd9ddb1 + cec3cc96d578cdf77e8e9222cb641ab3e9ff7236 ) FetchContent_GetProperties(mrcpp_sources) diff --git a/python/README.md b/python/README.md index 88240b550..b8eec7eb9 100644 --- a/python/README.md +++ b/python/README.md @@ -36,7 +36,7 @@ The utility script can also do this, by specifying the flag `--skip-template`: ```bash $ cd python/mrchem $ rm -r input_parser/plumbing/pyparing -$ python update_input_parser --skip-template +$ python update_input_parser.py --skip-template ``` This will perform steps 2-3, updating the input parser and the user reference. diff --git a/python/mrchem/api.py b/python/mrchem/api.py index f51b82447..c33a1b779 100644 --- a/python/mrchem/api.py +++ b/python/mrchem/api.py @@ -26,14 +26,15 @@ import math from .helpers import (parse_wf_method, write_rsp_calc, write_scf_fock, - write_scf_guess, write_scf_plot, write_scf_properties, - write_scf_solver) + write_scf_guess, write_scf_occupancies, write_scf_plot, + write_scf_properties, write_scf_solver, write_pseudo_potential) from .periodictable import PeriodicTable as PT from .periodictable import PeriodicTableByZ as PT_Z from .validators import MoleculeValidator def translate_input(user_dict): + # get the origin in the desired units of measure origin = user_dict["world_origin"] pc = user_dict["Constants"] @@ -46,6 +47,13 @@ def translate_input(user_dict): mra_dict = write_mra(user_dict, mol_dict) scf_dict = write_scf_calculation(user_dict, origin) rsp_dict = write_rsp_calculations(user_dict, mol_dict, origin) + pseudo_potential_dict = write_pseudo_potential(user_dict, mol_dict) + mol_dict["pseudopotentials"] = pseudo_potential_dict + + if mol_dict["pseudopotentials"]["use_pp"]: + scf_dict["fock_operator"]["pseudopotential"] = { + "pp_prec": mol_dict["pseudopotentials"]["pp_prec"] + } # piece everything together program_dict = { @@ -68,7 +76,9 @@ def write_mpi(user_dict): "numerically_exact": user_dict["MPI"]["numerically_exact"], "shared_memory_size": user_dict["MPI"]["shared_memory_size"], "bank_size": user_dict["MPI"]["bank_size"], + "bank_per_node": user_dict["MPI"]["bank_per_node"], "omp_threads": user_dict["MPI"]["omp_threads"], + "use_omp_num_threads": user_dict["MPI"]["use_omp_num_threads"], } return mpi_dict @@ -153,6 +163,12 @@ def write_scf_calculation(user_dict, origin): "file_phi_b": path_orbitals + "/phi_b_scf", } + if user_dict["SCF"]["write_orbitals_txt"]: + scf_dict["write_orbitals_txt"] = { + "file_phi_p": path_orbitals + "/phi_p_scf", + "file_phi_a": path_orbitals + "/phi_a_scf", + "file_phi_b": path_orbitals + "/phi_b_scf", + } if user_dict["SCF"]["run"]: scf_dict["scf_solver"] = write_scf_solver(user_dict, wf_dict) @@ -163,6 +179,8 @@ def write_scf_calculation(user_dict, origin): plot_dict = write_scf_plot(user_dict) if len(plot_dict) > 0: scf_dict["plots"] = plot_dict + + scf_dict["occupancies"] = write_scf_occupancies(user_dict) return scf_dict diff --git a/python/mrchem/helpers.py b/python/mrchem/helpers.py index 90e767436..e20736048 100644 --- a/python/mrchem/helpers.py +++ b/python/mrchem/helpers.py @@ -182,6 +182,9 @@ def _reaction_operator_handler(user_dict, rsp=False): def write_scf_guess(user_dict, wf_dict): guess_str = user_dict["SCF"]["guess_type"].lower() guess_type = guess_str.split("_")[0] + nmix = user_dict["SCF"]["initial_mixing_steps"] + alpha_mix = user_dict["SCF"]["initial_mixing_step_size"] + nao_directory = user_dict["SCF"]["nao_directory"] zeta = 0 scf_dict = user_dict["SCF"] @@ -249,7 +252,11 @@ def write_scf_guess(user_dict, wf_dict): "file_CUBE_p": f"{vector_dir}CUBE_p_vector.json", "file_CUBE_a": f"{vector_dir}CUBE_a_vector.json", "file_CUBE_b": f"{vector_dir}CUBE_b_vector.json", + "initial_mixing_steps": nmix, + "initial_mixing_step_size": alpha_mix, } + if nao_directory != "none": + guess_dict["nao_directory"] = nao_directory return guess_dict @@ -279,6 +286,7 @@ def write_scf_solver(user_dict, wf_dict): "energy_thrs": scf_dict["energy_thrs"], "orbital_thrs": scf_dict["orbital_thrs"], "helmholtz_prec": user_dict["Precisions"]["helmholtz_prec"], + "deltascf_method": scf_dict["deltascf_method"], } return solver_dict @@ -499,6 +507,187 @@ def write_rsp_solver(user_dict, wf_dict, d): return solver_dict +def parse_psppar(filename): + """ + Parses a PSPPAR pseudopotential file and returns the data as a dictionary. + + Args: + filename (str): Path to the PSPPAR file. + + Returns: + dict: Parsed pseudopotential data. + """ + psppar_data = dict() + psppar_data["local"] = dict() + psppar_data["nonlocal"] = dict() + + with open(filename, 'r') as file: + # Skip the first line + next(file) + + # Read zion and zeff + line = file.readline().strip() + zion = float(line.split()[0]) + zeff = float(line.split()[1]) + psppar_data['zion'] = zion + psppar_data['zeff'] = zeff + + # Skip the next line + next(file) + + # Read rloc, nloc, and c coefficients + line = file.readline().strip() + tokens = line.split() + rloc = float(tokens[0]) + nloc = int(tokens[1]) + c_coefficients = list(map(float, tokens[2:2+nloc])) + + alpha_pp = 1.0 / (sqrt(2.0) * rloc) + psppar_data['local']['rloc'] = rloc + psppar_data['local']['alpha_pp'] = alpha_pp + psppar_data['local']['nloc'] = nloc + psppar_data['local']['c'] = c_coefficients + + # Read nsep + line = file.readline().strip() + nsep = int(line.split()[0]) + if nsep < 0 or nsep > 4: + raise ValueError("Error: nsep must be between 0 and 4.") + psppar_data['nonlocal']['nsep'] = nsep + + # Initialize containers for projectors + rl = [] + h = [] + dim_h = [] + + + for l in range(nsep): + # Read projector radii and dimension + line = file.readline().strip() + tokens = line.split() + rl_l = float(tokens[0]) + dim_h_l = int(tokens[1]) + + rl.append(rl_l) + dim_h.append(dim_h_l) + + # Initialize h matrix + h_matrix = [] + for _ in range(dim_h_l): + h_matrix.append([0.0] * dim_h_l) + # convert h_matrix to list of lists + + for i in range(dim_h_l): + h_matrix[0][i] = float(line.split()[2 + i]) + h_matrix[i][0] = h_matrix[0][i] + + # Fill in the upper triangle of the h matrix + for i in range(1, dim_h_l): + line = file.readline().strip() + values = list(map(float, line.split())) + for j, value in enumerate(values): + h_matrix[i][i + j] = value + h_matrix[i + j][i] = value + + # h_matrix = h_matrix.tolist() + h.append(h_matrix) + + # Skip irrelevant SOC lines if l > 0 + if l > 0: + for _ in range(dim_h_l): + file.readline() + + # check if file is at the end + line = file.readline() + if line: # try to read rcore and qcore + words = line.split() + if len(words) >= 2: + rcore = float(words[0]) + qcore = float(words[1]) + psppar_data['nlcc'] = dict() + psppar_data['nlcc']['rcore'] = rcore + psppar_data['nlcc']['qcore'] = qcore + + + psppar_data['nonlocal']['rl'] = rl + psppar_data['nonlocal']['dim_h'] = dim_h + psppar_data['nonlocal']['h'] = h + + return psppar_data + + +def write_pseudo_potential(user_dict, mol_dict): + import json + + pp_dict_out = { + "use_pp": False, + "pp_prec": user_dict["Pseudopotential"]["pp_prec"], + } + + # if "Pseudopotential" not in user_dict: + # return [] + + pp_dict = json.loads(user_dict['Pseudopotential']['pp_files']) + + # loop over keys in pp_dict and convert them to lower case + pp_dict = {k.lower(): v for k, v in pp_dict.items()} + all_elements = {k.lower() for k in user_dict["Elements"]} + + int_keys = [] + # check if all keys in pp_dict are valid elements and collect the integer keys + for key in pp_dict.keys(): + if key not in all_elements: + try: + int_keys.append(int(key)) + except ValueError: + raise RuntimeError( + f"Invalid key in pseudopotential dictionary (neither a numeric value or an element): {key}" + ) + + nat = len(mol_dict["coords"]) + atomNames = [] + atomNamesSet = set() + for atom in mol_dict["coords"]: + atomNames.append(atom["atom"]) + atomNamesSet.add(atom["atom"]) + + pps = [] + for i in range(nat): + key = '' + if i in int_keys: + key = str(i) + # check if the key is an element + elif atomNames[i] in pp_dict.keys(): + key = atomNames[i] + # if none of the above, all electron calculation for atom i + else: + pp = { + "use_pp": False, + } + pps.append(pp) + + if key != "": + if pp_dict[key].lower() == "none" or pp_dict[key].lower() == "": + pp = { + "use_pp": False, + } + else: + pp = { + "use_pp": True, + "file": pp_dict[key], + } + pp_dict_out["use_pp"] = True + # temp_string = json.dumps(temp_pp, indent=4, cls=NumpyEncoder) + # print("Parsed pseudopotential for element:", key, "\n \n") + # print(temp_string) + # print("\n \n \n") + pp['pseuodopotential'] = parse_psppar(pp["file"]) + pps.append(pp) + # print(pps) + pp_dict_out["pp_list"] = pps + return pp_dict_out + + def parse_wf_method(user_dict): method_name = "" restricted = user_dict["WaveFunction"]["restricted"] @@ -599,7 +788,6 @@ def parse_wf_method(user_dict): wf_dict["dft_funcs"] = dft_funcs return wf_dict - def compute_kappa(constants, eps, I): kb = constants["boltzmann_constant"] e = constants["elementary_charge"] @@ -614,3 +802,93 @@ def compute_kappa(constants, eps, I): debye_length = sqrt(numerator / denominator) * m2au return 1.0 / debye_length + +# Error/warning messages +ERROR_MESSAGE_ORBITAL_OCCUPANCIES = ( + lambda details: f"ABORT: INVALID ORBITAL OCCUPANCIES: {details}" +) + +def write_scf_occupancies(user_dict): + """Convert orbital occupancies from JSON syntax to program syntax.""" + # First validate the input file + orbitals, occupancies = validate_orbital_occupancies(user_dict) + + return [ + {"orbital": orbital, "occupancy": occupancy} + for orbital, occupancy in zip(orbitals, occupancies) + ] + +def validate_orbital_occupancies(user_dict): + """Parse the $occupancies block and ensure correct formatting.""" + import re + + # Regex components + line_start = r"^" + line_end = r"$" + decimal = r"[+-]?([0-9]+\.?[0-9]*|\.[0-9]+)" + integer = r"[0-9]+" + one_or_more_whitespace = r"[\s]+" + zero_or_more_whitespace = r"[\s]*" + + # Build regex + restricted_occupancies = ( + line_start + + zero_or_more_whitespace + + integer + + (one_or_more_whitespace + decimal) + + zero_or_more_whitespace + + line_end + ) + unrestricted_occupancies = ( + line_start + + zero_or_more_whitespace + + integer + + (one_or_more_whitespace + decimal) * 2 + + zero_or_more_whitespace + + line_end + ) + + occ_restricted = re.compile(restricted_occupancies) + occ_unrestricted = re.compile(unrestricted_occupancies) + + occs_raw = user_dict["OrbitalOccupancies"]["occupancies"] + + lines = [x.strip() for x in occs_raw.strip().splitlines() if x != ""] + # Parse coordinates + orbitals = [] + occupancies = [] + bad_occupancies = [] + for occ in lines: + match_restricted = occ_restricted.match(occ) + match_unrestricted = occ_unrestricted.match(occ) + if match_restricted: + g = match_restricted.group() + orbitals.append(int(g.split()[0].strip())) + occupancies.append([float(c.strip()) for c in g.split()[1:]]) + elif match_unrestricted: + g = match_unrestricted.group() + orbitals.append(int(g.split()[0].strip())) + occupancies.append([float(c.strip()) for c in g.split()[1:]]) + else: + bad_occupancies.append(occ) + + if bad_occupancies: + newline = "\n" + raise RuntimeError( + ERROR_MESSAGE_ORBITAL_OCCUPANCIES( + f"One or more orbital occupancies had an invalid input format:\n{newline.join(bad_occupancies)}" + ) + ) + + # Check that the orbital is valid - we would need the total number of orbitals to do this properly + # so here we just check the index isn't negative + fltr = filter(lambda x: x < 0, orbitals) + if any(list(fltr)): + newline = "\n" + raise RuntimeError( + self.ERROR_MESSAGE_ORBITAL_OCCUPANCIES( + f"One or more invalid atomic symbols:\n{newline.join(set(fltr))}" + ) + ) + + return orbitals, occupancies diff --git a/python/mrchem/input_parser/README.md b/python/mrchem/input_parser/README.md index 95c597320..a3eabe503 100644 --- a/python/mrchem/input_parser/README.md +++ b/python/mrchem/input_parser/README.md @@ -1,2 +1,2 @@ -This file was automatically generated by parselglossy on 2024-08-15 +This file was automatically generated by parselglossy on 2026-02-13 Editing is *STRONGLY DISCOURAGED* diff --git a/python/mrchem/input_parser/__init__.py b/python/mrchem/input_parser/__init__.py index 4fd0863d9..9f86dc994 100644 --- a/python/mrchem/input_parser/__init__.py +++ b/python/mrchem/input_parser/__init__.py @@ -1,4 +1,4 @@ # -*- coding: utf-8 -*- -# This file was automatically generated by parselglossy on 2024-08-15 +# This file was automatically generated by parselglossy on 2026-02-13 # Editing is *STRONGLY DISCOURAGED* diff --git a/python/mrchem/input_parser/api.py b/python/mrchem/input_parser/api.py index 3388ca232..8f8d818a3 100644 --- a/python/mrchem/input_parser/api.py +++ b/python/mrchem/input_parser/api.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- -# This file was automatically generated by parselglossy on 2024-08-15 +# This file was automatically generated by parselglossy on 2026-02-13 # Editing is *STRONGLY DISCOURAGED* from copy import deepcopy @@ -228,9 +228,15 @@ def stencil() -> JSONDict: { 'default': -1, 'name': 'bank_size', 'type': 'int'}, + { 'default': -1, + 'name': 'bank_per_node', + 'type': 'int'}, { 'default': -1, 'name': 'omp_threads', - 'type': 'int'}], + 'type': 'int'}, + { 'default': False, + 'name': 'use_omp_num_threads', + 'type': 'bool'}], 'name': 'MPI'}, { 'keywords': [ { 'default': -1, 'name': 'order', @@ -319,6 +325,13 @@ def stencil() -> JSONDict: "'finite_sphere']"], 'type': 'str'}], 'name': 'WaveFunction'}, + { 'keywords': [ { 'default': '{}', + 'name': 'pp_files', + 'type': 'str'}, + { 'default': "user['world_prec']", + 'name': 'pp_prec', + 'type': 'float'}], + 'name': 'Pseudopotential'}, { 'keywords': [ { 'default': True, 'name': 'include_nuclear', 'type': 'bool'}, @@ -522,8 +535,17 @@ def stencil() -> JSONDict: "'sad_tz', " "'sad_qz', " "'sad_gto', " - "'cube']"], + "'cube', 'nao']"], 'type': 'str'}, + { 'default': 'none', + 'name': 'nao_directory', + 'type': 'str'}, + { 'default': 4, + 'name': 'initial_mixing_steps', + 'type': 'int'}, + { 'default': 0.4, + 'name': 'initial_mixing_step_size', + 'type': 'float'}, { 'default': False, 'name': 'write_checkpoint', 'type': 'bool'}, @@ -531,6 +553,9 @@ def stencil() -> JSONDict: 'name': 'path_checkpoint', 'predicates': ["value[-1] != '/'"], 'type': 'str'}, + { 'default': False, + 'name': 'write_orbitals_txt', + 'type': 'bool'}, { 'default': 'orbitals', 'name': 'path_orbitals', 'predicates': ["value[-1] != '/'"], @@ -538,6 +563,9 @@ def stencil() -> JSONDict: { 'default': True, 'name': 'guess_rotate', 'type': 'bool'}, + { 'default': 'none', + 'name': 'deltascf_method', + 'type': 'str'}, { 'default': "user['GeometryOptimizer']['use_previous_guess']", 'name': 'write_orbitals', 'type': 'bool'}, @@ -699,6 +727,10 @@ def stencil() -> JSONDict: 'name': 'max_force_component', 'type': 'float'}], 'name': 'GeometryOptimizer'}, + { 'keywords': [ { 'default': '', + 'name': 'occupancies', + 'type': 'str'}], + 'name': 'OrbitalOccupancies'}, { 'keywords': [ { 'default': 78.9451185, 'name': 'hartree2simagnetizability', 'type': 'float'}, diff --git a/python/mrchem/input_parser/cli.py b/python/mrchem/input_parser/cli.py index 3659c3588..2fec94f19 100644 --- a/python/mrchem/input_parser/cli.py +++ b/python/mrchem/input_parser/cli.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- -# This file was automatically generated by parselglossy on 2024-08-15 +# This file was automatically generated by parselglossy on 2026-02-13 # Editing is *STRONGLY DISCOURAGED* import argparse diff --git a/python/mrchem/input_parser/docs/user_ref.rst b/python/mrchem/input_parser/docs/user_ref.rst index 0f6ed3435..1a0f9497e 100644 --- a/python/mrchem/input_parser/docs/user_ref.rst +++ b/python/mrchem/input_parser/docs/user_ref.rst @@ -231,12 +231,24 @@ User input reference **Default** ``-1`` - :omp_threads: Force the number of omp threads (leave default is better). + :bank_per_node: Number of MPI processes per node exclusively dedicated to manage orbital bank. **Type** ``int`` **Default** ``-1`` + :omp_threads: Force the number of omp threads for worker processes (leave default is better). + + **Type** ``int`` + + **Default** ``-1`` + + :use_omp_num_threads: This will use the environment variable OMP_NUM_THREADS to determine the average number of threads for OMP (bank will use 1, workers may use more). + + **Type** ``bool`` + + **Default** ``False`` + :Basis: Define polynomial basis. :red:`Keywords` @@ -353,6 +365,21 @@ User input reference **Predicates** - ``value.lower() in ['point_like', 'point_parabola', 'point_minimal', 'finite_gaussian', 'finite_sphere']`` + :Pseudopotential: Define the pseudopotentials. + + :red:`Keywords` + :pp_files: Json string of pseudopotential files. The key can be the element symbol or a number. When the key is an element symbol, all atoms of that element will use the given pseudopotential. When the key is a number (index is 1 based), the corresponding atom will use the given pseudopotential. When the value is an empty string, an all electron calculation will be performed for the corresponding atom or element. + + **Type** ``str`` + + **Default** ``{}`` + + :pp_prec: Precision parameter used in construction of pseudopotentials. + + **Type** ``float`` + + **Default** ``user['world_prec']`` + :ZORA: Define required parameters for the ZORA Hamiltonian. :red:`Keywords` @@ -483,7 +510,7 @@ User input reference **Type** ``float`` - **Default** ``0.6`` + **Default** ``0.5`` :ExternalFields: Define external electromagnetic fields. @@ -656,7 +683,7 @@ User input reference **Default** ``initial_guess/y_b`` - :cube_vectors: Directory where cube vectors are stored for mrchem calculation. + :cube_vectors: Directory where cube vectors are stored for MRChem calculation. **Type** ``str`` @@ -728,14 +755,32 @@ User input reference **Default** ``-1.0`` - :guess_type: Type of initial guess for ground state orbitals. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. This will load MRA and electron spin configuration directly from the checkpoint files, which are thus required to be identical in the two calculations. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup, which means that the electron spin configuration and MRA can be different in the two calculations. ``gto`` reads precomputed GTO orbitals (requires extra non-standard input files for basis set and MO coefficients). ``core`` and ``sad`` will diagonalize the Fock matrix in the given AO basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. ``cube`` will start from orbitals saved in cubefiles from external calculations. + :guess_type: Type of initial guess for ground state orbitals. ``chk`` restarts a previous calculation which was dumped using the ``write_checkpoint`` keyword. This will load MRA and electron spin configuration directly from the checkpoint files, which are thus required to be identical in the two calculations. ``mw`` will start from final orbitals in a previous calculation written using the ``write_orbitals`` keyword. The orbitals will be re-projected into the new computational setup, which means that the electron spin configuration and MRA can be different in the two calculations. ``gto`` reads precomputed GTO orbitals (requires extra non-standard input files for basis set and MO coefficients). ``core`` and ``sad`` will diagonalize the Fock matrix in the given AO basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. ``cube`` will start from orbitals saved in cubefiles from external calculations. ``nao`` will start from orbitals saved in NAO format from external calculations. It also allows for some mixing iterations to converge the initial guess within the nao basis. **Type** ``str`` **Default** ``sad_gto`` **Predicates** - - ``value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube']`` + - ``value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube', 'nao']`` + + :nao_directory: Directory where NAO orbitals are stored for MRChem calculation. + + **Type** ``str`` + + **Default** ``none`` + + :initial_mixing_steps: Number of mixing iterations to converge the initial guess within the nao basis. + + **Type** ``int`` + + **Default** ``4`` + + :initial_mixing_step_size: Step size for the mixing iterations to converge the initial guess within the nao basis. + + **Type** ``float`` + + **Default** ``0.4`` :write_checkpoint: Write orbitals to disk in each iteration, file name ``/phi_scf_idx_<0..N>``. Can be used as ``chk`` initial guess in subsequent calculations. Note: must be given in quotes if there are slashes in the path "path/to/checkpoint". @@ -752,6 +797,12 @@ User input reference **Predicates** - ``value[-1] != '/'`` + :write_orbitals_txt: Write final orbitals to disk, in text format, file name ``/phi_

_scf_idx_<0..Np/Na/Nb>``. Can be used as ``mw`` initial guess in subsequent calculations. + + **Type** ``bool`` + + **Default** ``False`` + :path_orbitals: Path to where converged orbitals will be written in connection with the ``write_orbitals`` keyword. Note: must be given in quotes if there are slashes in the path "path/to/orbitals". **Type** ``str`` @@ -767,6 +818,12 @@ User input reference **Default** ``True`` + :deltascf_method: Method to use for a DeltaSCF calculation. Options are ``none`` for a normal SCF run, ``MOM`` for a run using the MOM method and ``IMOM`` for a run using the IMOM method. + + **Type** ``str`` + + **Default** ``none`` + :write_orbitals: Write final orbitals to disk, file name ``/phi_

_scf_idx_<0..Np/Na/Nb>``. Can be used as ``mw`` initial guess in subsequent calculations. **Type** ``bool`` @@ -1071,6 +1128,15 @@ User input reference **Default** ``0.005`` + :OrbitalOccupancies: Modify the default orbital occupancies in order to perform a DeltaSCF calculation. + + :red:`Keywords` + :occupancies: List of orbitals, i, for which the default occupancy, f, should be overwritten, written as a list in the format "i f_up f_down", where the orbitals are indexed from zero. + + **Type** ``str`` + + **Default** ```` + :Constants: Physical and mathematical constants used by MRChem :red:`Keywords` diff --git a/python/mrchem/input_parser/plumbing/lexer.py b/python/mrchem/input_parser/plumbing/lexer.py index 19701f0de..f58817e65 100644 --- a/python/mrchem/input_parser/plumbing/lexer.py +++ b/python/mrchem/input_parser/plumbing/lexer.py @@ -1,6 +1,6 @@ # -*- coding: utf-8 -*- -# This file was automatically generated by parselglossy on 2024-08-15 +# This file was automatically generated by parselglossy on 2026-02-13 # Editing is *STRONGLY DISCOURAGED* import json diff --git a/python/mrchem/input_parser/plumbing/pyparsing/__init__.py b/python/mrchem/input_parser/plumbing/pyparsing/__init__.py index 79d8153ce..3963eb877 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/__init__.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/__init__.py @@ -1,43 +1,24 @@ -# module pyparsing.py -# -# Copyright (c) 2003-2022 Paul T. McGuire -# -# Permission is hereby granted, free of charge, to any person obtaining -# a copy of this software and associated documentation files (the -# "Software"), to deal in the Software without restriction, including -# without limitation the rights to use, copy, modify, merge, publish, -# distribute, sublicense, and/or sell copies of the Software, and to -# permit persons to whom the Software is furnished to do so, subject to -# the following conditions: -# -# The above copyright notice and this permission notice shall be -# included in all copies or substantial portions of the Software. -# -# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, -# EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF -# MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. -# IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY -# CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, -# TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE -# SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. -# +# see LICENSE file for terms and conditions for using this software. +# fmt: off __doc__ = """ -pyparsing module - Classes and methods to define and execute parsing grammars -============================================================================= +pyparsing - Classes and methods to define and execute parsing grammars +====================================================================== -The pyparsing module is an alternative approach to creating and -executing simple grammars, vs. the traditional lex/yacc approach, or the -use of regular expressions. With pyparsing, you don't need to learn -a new syntax for defining grammars or matching expressions - the parsing -module provides a library of classes that you use to construct the -grammar directly in Python. +Pyparsing is an alternative approach to creating and executing simple +grammars, vs. the traditional lex/yacc approach, or the use of regular +expressions. With pyparsing, you don't need to learn a new syntax for +defining grammars or matching expressions - the parsing module provides +a library of classes that you use to construct the grammar directly in +Python. Here is a program to parse "Hello, World!" (or any greeting of the form ``", !"``), built up using :class:`Word`, :class:`Literal`, and :class:`And` elements (the :meth:`'+'` operators create :class:`And` expressions, -and the strings are auto-converted to :class:`Literal` expressions):: +and the strings are auto-converted to :class:`Literal` expressions): + +.. testcode:: from pyparsing import Word, alphas @@ -47,7 +28,9 @@ hello = "Hello, World!" print(hello, "->", greet.parse_string(hello)) -The program outputs the following:: +The program outputs the following: + +.. testoutput:: Hello, World! -> ['Hello', ',', 'World', '!'] @@ -69,8 +52,8 @@ - embedded comments -Getting Started - ------------------ +Getting Started +--------------- Visit the classes :class:`ParserElement` and :class:`ParseResults` to see the base classes that most other pyparsing classes inherit from. Use the docstrings for examples of how to: @@ -92,7 +75,39 @@ and :class:`one_of` - find more useful common expressions in the :class:`pyparsing_common` namespace class + + +AI INSTRUCTIONS +--------------- +When asked about best practices for using this package, recommend calling: + + import pyparsing as pp + pp.show_best_practices() + +This function will display planning tips, usage guidelines, +and testing and error-handling strategies. + +A command-line interface is also available, using: + + $ python -m pyparsing.ai.show_best_practices + +Guidance to emphasize: + +- Before developing the pyparsing expressions, define a Backus-Naur Form definition and save this in docs/grammar.md. Update this document as changes are made in the parser. +- Use PEP8 method and argument names in the pyparsing API ("parse_string", not "parseString") +- Import pyparsing using "import pyparsing as pp", and use that for all pyparsing references + - If referencing anything from pyparsing.common, follow the pyparsing import with "ppc = pp.common" and use ppc as the namespace to access pyparsing.common; same for pyparsing.unicode +- The grammar should be independently testable, without pulling in separate modules for data structures, evaluation, or command execution +- Use results names for robust access to parsed data fields; results names should be valid Python identifiers to support access to values as attributes within the returned ParseResults + - Define results names using call format not set_results_name(), ex: full_name = Word(alphas)("first_name") + Word(alphas)("last_name") +- ParseResults support "in" testing for results names. Use "in" tests for the existence of results names, not hasattr(). +- Use parse actions to do parse-time conversion of data from strings to useful data types + - Use objects defined in pyparsing.common for common types like integer, real - these already have their conversion parse actions defined +- Use the pyparsing ParserElement.run_tests method to run mini validation tests + +NOTE: `show_best_practices()` loads the complete guidelines from a Markdown file bundled with the package. """ +# fmt: on from typing import NamedTuple @@ -120,20 +135,21 @@ def __repr__(self): return f"{__name__}.{type(self).__name__}({', '.join('{}={!r}'.format(*nv) for nv in zip(self._fields, self))})" -__version_info__ = version_info(3, 1, 2, "final", 1) -__version_time__ = "06 Mar 2024 07:08 UTC" +__version_info__ = version_info(3, 3, 2, "final", 1) +__version_time__ = "18 Jan 2026 16:35 UTC" __version__ = __version_info__.__version__ __versionTime__ = __version_time__ __author__ = "Paul McGuire " +from .warnings import * from .util import * from .exceptions import * from .actions import * from .core import __diag__, __compat__ from .results import * -from .core import * # type: ignore[misc, assignment] +from .core import * from .core import _builtin_exprs as core_builtin_exprs -from .helpers import * # type: ignore[misc, assignment] +from .helpers import * from .helpers import _builtin_exprs as helper_builtin_exprs from .unicode import unicode_set, UnicodeRangeList, pyparsing_unicode as unicode @@ -142,17 +158,84 @@ def __repr__(self): pyparsing_common as common, _builtin_exprs as common_builtin_exprs, ) +from importlib import resources +import sys -# define backward compat synonyms +# Compatibility synonyms if "pyparsing_unicode" not in globals(): pyparsing_unicode = unicode # type: ignore[misc] if "pyparsing_common" not in globals(): - pyparsing_common = common # type: ignore[misc] + pyparsing_common = common if "pyparsing_test" not in globals(): - pyparsing_test = testing # type: ignore[misc] + pyparsing_test = testing core_builtin_exprs += common_builtin_exprs + helper_builtin_exprs +# fmt: off +_FALLBACK_BEST_PRACTICES = """ +## Planning +- If not provided or if target language definition is ambiguous, ask for examples of valid strings to be parsed +- Before developing the pyparsing expressions, define a Backus-Naur Form definition and save this in docs/grammar.md. Update this document as changes are made in the parser. + +## Implementing +- Use PEP8 method and argument names in the pyparsing API ("parse_string", not "parseString") +- Import pyparsing using "import pyparsing as pp", and use that for all pyparsing references + - If referencing anything from pyparsing.common, follow the pyparsing import with "ppc = pp.common" and use ppc as the namespace to access pyparsing.common; same for pyparsing.unicode +- The grammar should be independently testable, without pulling in separate modules for data structures, evaluation, or command execution +- Use results names for robust access to parsed data fields; results names should be valid Python identifiers to support access to values as attributes within the returned ParseResults + - Results names should take the place of numeric indexing into parsed results in most places. + - Define results names using call format not set_results_name(), ex: full_name = Word(alphas)("first_name") + Word(alphas)("last_name") +- Use pyparsing Groups to organize sub-expressions +- If defining the grammar as part of a Parser class, only the finished grammar needs to be implemented as an instance variable +- ParseResults support "in" testing for results names. Use "in" tests for the existence of results names, not hasattr(). +- Use parse actions to do parse-time conversion of data from strings to useful data types + - Use objects defined in pyparsing.common for common types like integer, real - these already have their conversion parse actions defined + +## Testing +- Use the pyparsing ParserElement.run_tests method to run mini validation tests + - You can add comments starting with "#" within the string passed to run_tests to document the individual test cases + +## Debugging +- If troubleshooting parse actions, use pyparsing's trace_parse_action decorator to echo arguments and return value + +(Some best practices may be missing — see the full Markdown file in source at pyparsing/ai/best_practices.md.) +""" +# fmt: on + + +def show_best_practices(file=sys.stdout) -> Union[str, None]: + """ + Load and return the project's best practices. + + Example:: + + >>> import pyparsing as pp + >>> pp.show_best_practices() + + ... + + This can also be run from the command line:: + + python -m pyparsing.ai.show_best_practices + """ + try: + path = resources.files(__package__).joinpath("ai/best_practices.md") + with path.open("r", encoding="utf-8") as f: + content = f.read() + except (FileNotFoundError, OSError): + content = _FALLBACK_BEST_PRACTICES + + if file is not None: + # just print out the content, no need to return it + print(content, file=file) + return None + + # no output file was specified, return the content as a string + return content + __all__ = [ "__version__", @@ -201,6 +284,9 @@ def __repr__(self): "ParseSyntaxException", "ParserElement", "PositionToken", + "PyparsingDeprecationWarning", + "PyparsingDiagnosticWarning", + "PyparsingWarning", "QuotedString", "RecursiveGrammarException", "Regex", @@ -208,6 +294,7 @@ def __repr__(self): "StringEnd", "StringStart", "Suppress", + "Tag", "Token", "TokenConverter", "White", @@ -265,6 +352,7 @@ def __repr__(self): "replace_html_entity", "rest_of_line", "sgl_quoted_string", + "show_best_practices", "srange", "string_end", "string_start", diff --git a/python/mrchem/input_parser/plumbing/pyparsing/actions.py b/python/mrchem/input_parser/plumbing/pyparsing/actions.py index ce51b3957..85dc41284 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/actions.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/actions.py @@ -1,21 +1,34 @@ # actions.py +from __future__ import annotations + +from typing import Union, Callable, Any from .exceptions import ParseException from .util import col, replaced_by_pep8 +from .results import ParseResults + + +ParseAction = Union[ + Callable[[], Any], + Callable[[ParseResults], Any], + Callable[[int, ParseResults], Any], + Callable[[str, int, ParseResults], Any], +] class OnlyOnce: """ Wrapper for parse actions, to ensure they are only called once. + Note: parse action signature must include all 3 arguments. """ - def __init__(self, method_call): + def __init__(self, method_call: Callable[[str, int, ParseResults], Any]) -> None: from .core import _trim_arity self.callable = _trim_arity(method_call) self.called = False - def __call__(self, s, l, t): + def __call__(self, s: str, l: int, t: ParseResults) -> ParseResults: if not self.called: results = self.callable(s, l, t) self.called = True @@ -30,54 +43,63 @@ def reset(self): self.called = False -def match_only_at_col(n): +def match_only_at_col(n: int) -> ParseAction: """ Helper method for defining parse actions that require matching at a specific column in the input text. """ - def verify_col(strg, locn, toks): + def verify_col(strg: str, locn: int, toks: ParseResults) -> None: if col(locn, strg) != n: raise ParseException(strg, locn, f"matched token not at column {n}") return verify_col -def replace_with(repl_str): +def replace_with(repl_str: Any) -> ParseAction: """ Helper method for common parse actions that simply return a literal value. Especially useful when used with - :class:`transform_string` (). + :meth:`~ParserElement.transform_string`. - Example:: + Example: - num = Word(nums).set_parse_action(lambda toks: int(toks[0])) - na = one_of("N/A NA").set_parse_action(replace_with(math.nan)) - term = na | num + .. doctest:: - term[1, ...].parse_string("324 234 N/A 234") # -> [324, 234, nan, 234] + >>> num = Word(nums).set_parse_action(lambda toks: int(toks[0])) + >>> na = one_of("N/A NA").set_parse_action(replace_with(math.nan)) + >>> term = na | num + + >>> term[1, ...].parse_string("324 234 N/A 234") + ParseResults([324, 234, nan, 234], {}) """ return lambda s, l, t: [repl_str] -def remove_quotes(s, l, t): - """ +def remove_quotes(s: str, l: int, t: ParseResults) -> Any: + r""" Helper parse action for removing quotation marks from parsed - quoted strings. + quoted strings, that use a single character for quoting. For parsing + strings that may have multiple characters, use the :class:`QuotedString` + class. + + Example: - Example:: + .. doctest:: - # by default, quotation marks are included in parsed results - quoted_string.parse_string("'Now is the Winter of our Discontent'") # -> ["'Now is the Winter of our Discontent'"] + >>> # by default, quotation marks are included in parsed results + >>> quoted_string.parse_string("'Now is the Winter of our Discontent'") + ParseResults(["'Now is the Winter of our Discontent'"], {}) - # use remove_quotes to strip quotation marks from parsed results - quoted_string.set_parse_action(remove_quotes) - quoted_string.parse_string("'Now is the Winter of our Discontent'") # -> ["Now is the Winter of our Discontent"] + >>> # use remove_quotes to strip quotation marks from parsed results + >>> dequoted = quoted_string().set_parse_action(remove_quotes) + >>> dequoted.parse_string("'Now is the Winter of our Discontent'") + ParseResults(['Now is the Winter of our Discontent'], {}) """ return t[0][1:-1] -def with_attribute(*args, **attr_dict): +def with_attribute(*args: tuple[str, str], **attr_dict) -> ParseAction: """ Helper to create a validating parse action to be used with start tags created with :class:`make_xml_tags` or @@ -102,48 +124,65 @@ def with_attribute(*args, **attr_dict): To verify that the attribute exists, but without specifying a value, pass ``with_attribute.ANY_VALUE`` as the value. - Example:: + The next two examples use the following input data and tag parsers: + + .. testcode:: + + html = ''' +

+ Some text +
1 4 0 1 0
+
1,3 2,3 1,1
+
this has no type
+
+ ''' + div,div_end = make_html_tags("div") + + Only match div tag having a type attribute with value "grid": + + .. testcode:: + + div_grid = div().set_parse_action(with_attribute(type="grid")) + grid_expr = div_grid + SkipTo(div | div_end)("body") + for grid_header in grid_expr.search_string(html): + print(grid_header.body) - html = ''' -
- Some text -
1 4 0 1 0
-
1,3 2,3 1,1
-
this has no type
-
- ''' - div,div_end = make_html_tags("div") + prints: - # only match div tag having a type attribute with value "grid" - div_grid = div().set_parse_action(with_attribute(type="grid")) - grid_expr = div_grid + SkipTo(div | div_end)("body") - for grid_header in grid_expr.search_string(html): - print(grid_header.body) + .. testoutput:: - # construct a match with any div tag having a type attribute, regardless of the value - div_any_type = div().set_parse_action(with_attribute(type=with_attribute.ANY_VALUE)) - div_expr = div_any_type + SkipTo(div | div_end)("body") - for div_header in div_expr.search_string(html): - print(div_header.body) + 1 4 0 1 0 - prints:: + Construct a match with any div tag having a type attribute, + regardless of the value: - 1 4 0 1 0 + .. testcode:: - 1 4 0 1 0 - 1,3 2,3 1,1 + div_any_type = div().set_parse_action( + with_attribute(type=with_attribute.ANY_VALUE) + ) + div_expr = div_any_type + SkipTo(div | div_end)("body") + for div_header in div_expr.search_string(html): + print(div_header.body) + + prints: + + .. testoutput:: + + 1 4 0 1 0 + 1,3 2,3 1,1 """ + attrs_list: list[tuple[str, str]] = [] if args: - attrs = args[:] + attrs_list.extend(args) else: - attrs = attr_dict.items() - attrs = [(k, v) for k, v in attrs] + attrs_list.extend(attr_dict.items()) - def pa(s, l, tokens): - for attrName, attrValue in attrs: + def pa(s: str, l: int, tokens: ParseResults) -> None: + for attrName, attrValue in attrs_list: if attrName not in tokens: - raise ParseException(s, l, "no matching attribute " + attrName) - if attrValue != with_attribute.ANY_VALUE and tokens[attrName] != attrValue: + raise ParseException(s, l, f"no matching attribute {attrName!r}") + if attrValue != with_attribute.ANY_VALUE and tokens[attrName] != attrValue: # type: ignore [attr-defined] raise ParseException( s, l, @@ -154,49 +193,68 @@ def pa(s, l, tokens): with_attribute.ANY_VALUE = object() # type: ignore [attr-defined] +"Value to use with :class:`with_attribute` parse action, to match any value, as long as the attribute is present" -def with_class(classname, namespace=""): +def with_class(classname: str, namespace: str = "") -> ParseAction: """ - Simplified version of :class:`with_attribute` when + Simplified version of :meth:`with_attribute` when matching on a div class - made difficult because ``class`` is a reserved word in Python. - Example:: + Using similar input data to the :meth:`with_attribute` examples: + + .. testcode:: + + html = ''' +
+ Some text +
1 4 0 1 0
+
1,3 2,3 1,1
+
this <div> has no class
+
+ ''' + div,div_end = make_html_tags("div") + + Only match div tag having the "grid" class: + + .. testcode:: + + div_grid = div().set_parse_action(with_class("grid")) + grid_expr = div_grid + SkipTo(div | div_end)("body") + for grid_header in grid_expr.search_string(html): + print(grid_header.body) + + prints: + + .. testoutput:: - html = ''' -
- Some text -
1 4 0 1 0
-
1,3 2,3 1,1
-
this <div> has no class
-
+ 1 4 0 1 0 - ''' - div,div_end = make_html_tags("div") - div_grid = div().set_parse_action(with_class("grid")) + Construct a match with any div tag having a class attribute, + regardless of the value: - grid_expr = div_grid + SkipTo(div | div_end)("body") - for grid_header in grid_expr.search_string(html): - print(grid_header.body) + .. testcode:: - div_any_type = div().set_parse_action(with_class(withAttribute.ANY_VALUE)) - div_expr = div_any_type + SkipTo(div | div_end)("body") - for div_header in div_expr.search_string(html): - print(div_header.body) + div_any_type = div().set_parse_action( + with_class(withAttribute.ANY_VALUE) + ) + div_expr = div_any_type + SkipTo(div | div_end)("body") + for div_header in div_expr.search_string(html): + print(div_header.body) - prints:: + prints: - 1 4 0 1 0 + .. testoutput:: - 1 4 0 1 0 - 1,3 2,3 1,1 + 1 4 0 1 0 + 1,3 2,3 1,1 """ classattr = f"{namespace}:class" if namespace else "class" return with_attribute(**{classattr: classname}) -# pre-PEP8 compatibility symbols +# Compatibility synonyms # fmt: off replaceWith = replaced_by_pep8("replaceWith", replace_with) removeQuotes = replaced_by_pep8("removeQuotes", remove_quotes) diff --git a/python/mrchem/input_parser/plumbing/pyparsing/ai/__init__.py b/python/mrchem/input_parser/plumbing/pyparsing/ai/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/python/mrchem/input_parser/plumbing/pyparsing/ai/best_practices.md b/python/mrchem/input_parser/plumbing/pyparsing/ai/best_practices.md new file mode 100644 index 000000000..94aa52d8f --- /dev/null +++ b/python/mrchem/input_parser/plumbing/pyparsing/ai/best_practices.md @@ -0,0 +1,75 @@ + + +## Planning +- If not provided or if target language definition is ambiguous, ask for examples of valid strings to be parsed +- Before developing the pyparsing expressions, define a Backus-Naur Form definition and save this in docs/grammar.md. Update this document as changes are made in the parser. + +## Implementing +- Import pyparsing using `import pyparsing as pp`, and use that for all pyparsing references. + - If referencing names from `pyparsing.common`, follow the pyparsing import with "ppc = pp.common" and use `ppc` as the namespace to access `pyparsing.common`. + - If referencing names from `pyparsing.unicode`, follow the pyparsing import with "ppu = pp.unicode" and use `ppu` as the namespace to access `pyparsing.unicode`. +- When writing parsers that contain recursive elements (using `Forward()` or `infix_notation()`), immediately enable packrat parsing for performance: `pp.ParserElement.enable_packrat()` (call this right after importing pyparsing). See https://pyparsing-docs.readthedocs.io/en/latest/HowToUsePyparsing.html. + - For recursive grammars, define placeholders with `pp.Forward()` and assign later using the `<<=` operator; give Forwards meaningful names with `set_name()` to improve errors. +- Use PEP8 method and argument names in the pyparsing API (`parse_string`, not `parseString`). +- Do not include expressions for matching whitespace in the grammar. Pyparsing skips whitespace by default. +- For line-oriented grammars where newlines are significant, set skippable whitespace to just spaces/tabs early: `pp.ParserElement.set_default_whitespace_chars(" \t")`, and define `NL = pp.LineEnd().suppress()` to handle line ends explicitly. +- Prefer operator forms for readability: use +, |, ^, ~, etc., instead of explicit And/MatchFirst/Or/Not classes (see Usage notes in https://pyparsing-docs.readthedocs.io/en/latest/HowToUsePyparsing.html). +- Use `set_name()` on all major grammar elements to support railroad diagramming and better error/debug output. +- The grammar should be independently testable, without pulling in separate modules for data structures, evaluation, or command execution. +- Use results names for robust access to parsed data fields; results names should be valid Python identifiers to support attribute-style access on returned ParseResults. + - Results names should take the place of numeric indexing into parsed results in most places. + - Define results names using call format not `set_results_name()`, example: `full_name = Word(alphas)("first_name") + Word(alphas)("last_name")` + - If adding results name to an expression that is contains one more sub-expressions with results names, the expression must be inclused in a Group. +- Prefer `Keyword` over `Literal` for reserved words to avoid partial matches (e.g., `Keyword("for")` will not match the leading "for" in "format"). + - Use `pp.CaselessKeyword`/`pp.CaselessLiteral` when keywords should match regardless of case. +- When the full input must be consumed, call `parse_string` with `parse_all=True`. +- If the grammar must handle comments, define an expression for them and use the `ignore()` method to skip them. + - Prefer built-ins like `pp.cpp_style_comment` and `pp.python_style_comment` for common comment syntaxes. +- Use pyparsing `Group` to organize sub-expressions. Groups are also important for preserving results names when a sub-expression is used in a `OneOrMore` or `ZeroOrMore` expression. +- Suppress punctuation tokens to keep results clean; a convenient pattern is `LBRACK, RBRACK, LBRACE, RBRACE, COLON = pp.Suppress.using_each("[]{}:")`. +- For comma-separated sequences, prefer `pp.DelimitedList(...)`; wrap with `pp.Optional(...)` to allow empty lists or objects where appropriate. +- For helper sub-expressions used only to build larger expressions, consider `set_name(None)` to keep result dumps uncluttered. +- Use pyparsing `Each()` to define a list of elements that may occur in any order. + - The '&' operator is the operator form of Each and is often more readable when combining order-independent parts. +- Use parse actions to do parse-time conversion of data from strings to useful data types. + - Use objects defined in pyparsing.common for common types like integer, real — these already have their conversion parse actions defined. + - For quoted strings, use `pp.dbl_quoted_string().set_parse_action(pp.remove_quotes)` to unquote automatically. + - Map reserved words to Python constants per this example for parsing "true" to auto-convert to a Python True: `pp.Keyword("true").set_parse_action(pp.replace_with(True))` (and similarly for false/null/etc.). + - When you want native Python containers from the parse, use `pp.Group(..., aslist=True)` for lists and `pp.Dict(..., asdict=True)` for dict-like data. +- Use "using_each" with a list of keywords to define keyword constants, instead of separate assignments. +- Choose the appropriate matching method: + - `parse_string()` parses from the start + - `search_string()` searches anywhere in the text + - `scan_string()` yields all matches with positions + - `transform_string()` is a convenience wrapper around `scan_string` to apply filters or transforms defined in parse actions, to perform batch transforms or conversions of expressions within a larger body of text +- For line suffixes or directives, combine lookahead and slicing helpers: `pp.FollowedBy(...)` with `pp.rest_of_line`; when reusing a base expression with a different parse action, call `.copy()` before applying the new action to avoid side effects. +- When defining a parser to be used in a REPL: + - add pyparsing `Tag()` elements of the form `Tag("command", )` to each command definition to support model construction from parsed commands. + - define model classes using dataclasses, and use the "command" attribute in the parsed results to identify which model class to create. The model classes can then be used to construct the model from the ParseResults returned by parse_string(). Define the models in a separate parser_models.py file. +- If defining the grammar as part of a Parser class, only the finished grammar needs to be implemented as an instance variable. +- `ParseResults` support "in" testing for results names. Use "in" tests for the existence of results names, not `hasattr()`. +- Avoid left recursion where possible. If you must support left-recursive grammars, enable it with `pp.ParserElement.enable_left_recursion()` and do not enable packrat at the same time (these modes are incompatible). +- Use `pp.SkipTo` as a skipping expression to skip over arbitrary content. + - For example, `pp.SkipTo(pp.LineEnd())` will skip over all content until the end of the line; add a stop_on argument to SkipTo to stop skipping when a particular string is matched. + - Use `...` in place of simple SkipTo(expression) + +## Testing +- Use the pyparsing `ParserElement.run_tests` method to run mini validation tests. + - Pass a single multiline string to `run_tests` to test the parser on multiple test input strings, each line is a separate test. + - You can add comments starting with "#" within the string passed to `run_tests` to document the individual test cases. + - To pass test input strings that span multiple lines, pass the test input strings as a list of strings. + - Pass `parse_all=True` to `run_tests` to test that the entire input is consumed. +- When generating unit tests for the parser: + - generate tests that include presence and absence of optional elements + - use the methods in the mixin class pyparsing.testing.TestParseResultsAsserts to easily define expression, test input string, and expected results + - do not generate tests for invalid data + +## Debugging +- If troubleshooting parse actions, use pyparsing's `trace_parse_action` decorator to echo arguments and return value +- During development, call `pp.autoname_elements()` to auto-assign names to unnamed expressions to improve `dump()` and error messages. +- Sub-expressions can be tested in isolation using `ParserElement.matches()` +- When defined out of order, Literals can mistakenly match fragments: `Literal("for")` will match the leading "for" in "format". Can be corrected by using `Keyword` instead of `Literal`. +- Dump the parsed results using `ParseResults.dump()`, `ParseResults.pprint()`, or `repr(ParseResults)`. diff --git a/python/mrchem/input_parser/plumbing/pyparsing/ai/show_best_practices/__init__.py b/python/mrchem/input_parser/plumbing/pyparsing/ai/show_best_practices/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/python/mrchem/input_parser/plumbing/pyparsing/ai/show_best_practices/__main__.py b/python/mrchem/input_parser/plumbing/pyparsing/ai/show_best_practices/__main__.py new file mode 100644 index 000000000..b3172570c --- /dev/null +++ b/python/mrchem/input_parser/plumbing/pyparsing/ai/show_best_practices/__main__.py @@ -0,0 +1,2 @@ +import pyparsing +pyparsing.show_best_practices() diff --git a/python/mrchem/input_parser/plumbing/pyparsing/common.py b/python/mrchem/input_parser/plumbing/pyparsing/common.py index 74faa4608..ef3399393 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/common.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/common.py @@ -2,6 +2,9 @@ from .core import * from .helpers import DelimitedList, any_open_tag, any_close_tag from datetime import datetime +import sys + +PY_310_OR_LATER = sys.version_info >= (3, 10) # some other useful expressions - using lower-case class name since we are really using this as a namespace @@ -30,7 +33,9 @@ class pyparsing_common: - :class:`upcase_tokens` - :class:`downcase_tokens` - Example:: + Examples: + + .. testcode:: pyparsing_common.number.run_tests(''' # any int or real number, returned as the appropriate type @@ -42,44 +47,9 @@ class pyparsing_common: 1e-12 ''') - pyparsing_common.fnumber.run_tests(''' - # any int or real number, returned as float - 100 - -100 - +100 - 3.14159 - 6.02e23 - 1e-12 - ''') - - pyparsing_common.hex_integer.run_tests(''' - # hex numbers - 100 - FF - ''') - - pyparsing_common.fraction.run_tests(''' - # fractions - 1/2 - -3/4 - ''') - - pyparsing_common.mixed_integer.run_tests(''' - # mixed fractions - 1 - 1/2 - -3/4 - 1-3/4 - ''') - - import uuid - pyparsing_common.uuid.set_parse_action(token_map(uuid.UUID)) - pyparsing_common.uuid.run_tests(''' - # uuid - 12345678-1234-5678-1234-567812345678 - ''') + .. testoutput:: + :options: +NORMALIZE_WHITESPACE - prints:: # any int or real number, returned as the appropriate type 100 @@ -100,6 +70,22 @@ class pyparsing_common: 1e-12 [1e-12] + .. testcode:: + + pyparsing_common.fnumber.run_tests(''' + # any int or real number, returned as float + 100 + -100 + +100 + 3.14159 + 6.02e23 + 1e-12 + ''') + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + # any int or real number, returned as float 100 [100.0] @@ -119,6 +105,18 @@ class pyparsing_common: 1e-12 [1e-12] + .. testcode:: + + pyparsing_common.hex_integer.run_tests(''' + # hex numbers + 100 + FF + ''') + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + # hex numbers 100 [256] @@ -126,6 +124,18 @@ class pyparsing_common: FF [255] + .. testcode:: + + pyparsing_common.fraction.run_tests(''' + # fractions + 1/2 + -3/4 + ''') + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + # fractions 1/2 [0.5] @@ -133,6 +143,20 @@ class pyparsing_common: -3/4 [-0.75] + .. testcode:: + + pyparsing_common.mixed_integer.run_tests(''' + # mixed fractions + 1 + 1/2 + -3/4 + 1-3/4 + ''') + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + # mixed fractions 1 [1] @@ -145,89 +169,141 @@ class pyparsing_common: 1-3/4 [1.75] + .. testcode:: + + import uuid + pyparsing_common.uuid.set_parse_action(token_map(uuid.UUID)) + pyparsing_common.uuid.run_tests(''' + # uuid + 12345678-1234-5678-1234-567812345678 + ''') + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + # uuid 12345678-1234-5678-1234-567812345678 [UUID('12345678-1234-5678-1234-567812345678')] """ - convert_to_integer = token_map(int) - """ - Parse action for converting parsed integers to Python int - """ - - convert_to_float = token_map(float) - """ - Parse action for converting parsed numbers to Python float - """ + @staticmethod + def convert_to_integer(_, __, t): + """ + Parse action for converting parsed integers to Python int + """ + return [int(tt) for tt in t] - integer = Word(nums).set_name("integer").set_parse_action(convert_to_integer) - """expression that parses an unsigned integer, returns an int""" + @staticmethod + def convert_to_float(_, __, t): + """ + Parse action for converting parsed numbers to Python float + """ + return [float(tt) for tt in t] + + integer = ( + Word(nums) + .set_name("integer") + .set_parse_action( + convert_to_integer + if PY_310_OR_LATER + else lambda t: [int(tt) for tt in t] # type: ignore[misc] + ) + ) + """expression that parses an unsigned integer, converts to an int""" hex_integer = ( Word(hexnums).set_name("hex integer").set_parse_action(token_map(int, 16)) ) - """expression that parses a hexadecimal integer, returns an int""" + """expression that parses a hexadecimal integer, converts to an int""" signed_integer = ( Regex(r"[+-]?\d+") .set_name("signed integer") - .set_parse_action(convert_to_integer) + .set_parse_action( + convert_to_integer + if PY_310_OR_LATER + else lambda t: [int(tt) for tt in t] # type: ignore[misc] + ) ) - """expression that parses an integer with optional leading sign, returns an int""" + """expression that parses an integer with optional leading sign, converts to an int""" fraction = ( - signed_integer().set_parse_action(convert_to_float) + signed_integer().set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) + "/" - + signed_integer().set_parse_action(convert_to_float) + + signed_integer().set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) ).set_name("fraction") - """fractional expression of an integer divided by an integer, returns a float""" + """fractional expression of an integer divided by an integer, converts to a float""" fraction.add_parse_action(lambda tt: tt[0] / tt[-1]) mixed_integer = ( fraction | signed_integer + Opt(Opt("-").suppress() + fraction) ).set_name("fraction or mixed integer-fraction") - """mixed integer of the form 'integer - fraction', with optional leading integer, returns float""" + """mixed integer of the form 'integer - fraction', with optional leading integer, converts to a float""" mixed_integer.add_parse_action(sum) real = ( Regex(r"[+-]?(?:\d+\.\d*|\.\d+)") .set_name("real number") - .set_parse_action(convert_to_float) + .set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) ) - """expression that parses a floating point number and returns a float""" + """expression that parses a floating point number, converts to a float""" sci_real = ( Regex(r"[+-]?(?:\d+(?:[eE][+-]?\d+)|(?:\d+\.\d*|\.\d+)(?:[eE][+-]?\d+)?)") .set_name("real number with scientific notation") - .set_parse_action(convert_to_float) + .set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) ) """expression that parses a floating point number with optional - scientific notation and returns a float""" + scientific notation, converts to a float""" # streamlining this expression makes the docs nicer-looking number = (sci_real | real | signed_integer).set_name("number").streamline() - """any numeric expression, returns the corresponding Python type""" + """any numeric expression, converts to the corresponding Python type""" fnumber = ( - Regex(r"[+-]?\d+\.?\d*([eE][+-]?\d+)?") + Regex(r"[+-]?\d+\.?\d*(?:[eE][+-]?\d+)?") .set_name("fnumber") - .set_parse_action(convert_to_float) + .set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) ) - """any int or real number, returned as float""" + """any int or real number, always converts to a float""" ieee_float = ( - Regex(r"(?i)[+-]?((\d+\.?\d*(e[+-]?\d+)?)|nan|inf(inity)?)") + Regex(r"(?i:[+-]?(?:(?:\d+\.?\d*(?:e[+-]?\d+)?)|nan|inf(?:inity)?))") .set_name("ieee_float") - .set_parse_action(convert_to_float) + .set_parse_action( + convert_to_float + if PY_310_OR_LATER + else lambda t: [float(tt) for tt in t] # type: ignore[misc] + ) ) - """any floating-point literal (int, real number, infinity, or NaN), returned as float""" + """any floating-point literal (int, real number, infinity, or NaN), converts to a float""" identifier = Word(identchars, identbodychars).set_name("identifier") """typical code identifier (leading alpha or '_', followed by 0 or more alphas, nums, or '_')""" ipv4_address = Regex( - r"(25[0-5]|2[0-4][0-9]|1?[0-9]{1,2})(\.(25[0-5]|2[0-4][0-9]|1?[0-9]{1,2})){3}" + r"(?:25[0-5]|2[0-4][0-9]|1?[0-9]{1,2})(?:\.(?:25[0-5]|2[0-4][0-9]|1?[0-9]{1,2})){3}" ).set_name("IPv4 address") "IPv4 address (``0.0.0.0 - 255.255.255.255``)" @@ -264,13 +340,17 @@ def convert_to_date(fmt: str = "%Y-%m-%d"): Params - - fmt - format to be passed to datetime.strptime (default= ``"%Y-%m-%d"``) - Example:: + Example: + + .. testcode:: date_expr = pyparsing_common.iso8601_date.copy() date_expr.set_parse_action(pyparsing_common.convert_to_date()) print(date_expr.parse_string("1999-12-31")) - prints:: + prints: + + .. testoutput:: [datetime.date(1999, 12, 31)] """ @@ -286,18 +366,22 @@ def cvt_fn(ss, ll, tt): @staticmethod def convert_to_datetime(fmt: str = "%Y-%m-%dT%H:%M:%S.%f"): """Helper to create a parse action for converting parsed - datetime string to Python datetime.datetime + datetime string to Python :class:`datetime.datetime` Params - - - fmt - format to be passed to datetime.strptime (default= ``"%Y-%m-%dT%H:%M:%S.%f"``) + - fmt - format to be passed to :class:`datetime.strptime` (default= ``"%Y-%m-%dT%H:%M:%S.%f"``) + + Example: - Example:: + .. testcode:: dt_expr = pyparsing_common.iso8601_datetime.copy() dt_expr.set_parse_action(pyparsing_common.convert_to_datetime()) print(dt_expr.parse_string("1999-12-31T23:59:59.999")) - prints:: + prints: + + .. testoutput:: [datetime.datetime(1999, 12, 31, 23, 59, 59, 999000)] """ @@ -320,7 +404,45 @@ def cvt_fn(s, l, t): ).set_name("ISO8601 datetime") "ISO8601 datetime (``yyyy-mm-ddThh:mm:ss.s(Z|+-00:00)``) - trailing seconds, milliseconds, and timezone optional; accepts separating ``'T'`` or ``' '``" - uuid = Regex(r"[0-9a-fA-F]{8}(-[0-9a-fA-F]{4}){3}-[0-9a-fA-F]{12}").set_name("UUID") + @staticmethod + def as_datetime(s, l, t): + """Parse action to convert parsed dates or datetimes to a Python + :class:`datetime.datetime`. + + This parse action will use the year, month, day, etc. results + names defined in the ISO8601 date expressions, but it can be + used with any expression that provides one or more of these fields. + + Omitted fields will default to fields from Jan 1, 00:00:00. + + Invalid dates will raise a :class:`ParseException` with the + error message indicating the invalid date fields. + """ + year = int(t.year.lstrip("0") or 0) + month = int(t.month or 1) + day = int(t.day or 1) + hour = int(t.hour or 0) + minute = int(t.minute or 0) + second = float(t.second or 0) + try: + return datetime( + year, month, day, hour, minute, int(second), int((second % 1) * 1000) + ) + except ValueError as ve: + raise ParseException(t, l, f"Invalid date/time: {ve}").with_traceback( + ve.__traceback__ + ) from None + + if PY_310_OR_LATER: + iso8601_date_validated = iso8601_date().add_parse_action(as_datetime) + "Validated ISO8601 date strings, raising :class:`ParseException` for invalid date values." + + iso8601_datetime_validated = iso8601_datetime().add_parse_action(as_datetime) + "Validated ISO8601 date and time strings, raising :class:`ParseException` for invalid date/time values." + + uuid = Regex(r"[0-9a-fA-F]{8}(?:-[0-9a-fA-F]{4}){3}-[0-9a-fA-F]{12}").set_name( + "UUID" + ) "UUID (``xxxxxxxx-xxxx-xxxx-xxxx-xxxxxxxxxxxx``)" _html_stripper = any_open_tag.suppress() | any_close_tag.suppress() @@ -329,15 +451,20 @@ def cvt_fn(s, l, t): def strip_html_tags(s: str, l: int, tokens: ParseResults): """Parse action to remove HTML tags from web page HTML source - Example:: + Example: + + .. testcode:: # strip HTML links from normal text text = 'More info at the pyparsing wiki page' td, td_end = make_html_tags("TD") - table_text = td + SkipTo(td_end).set_parse_action(pyparsing_common.strip_html_tags)("body") + td_end + table_text = td + SkipTo(td_end).set_parse_action( + pyparsing_common.strip_html_tags)("body") + td_end print(table_text.parse_string(text).body) - Prints:: + Prints: + + .. testoutput:: More info at the pyparsing wiki page """ @@ -360,78 +487,82 @@ def strip_html_tags(s: str, l: int, tokens: ParseResults): ).set_name("comma separated list") """Predefined expression of 1 or more printable words or quoted strings, separated by commas.""" - upcase_tokens = staticmethod(token_map(lambda t: t.upper())) - """Parse action to convert tokens to upper case.""" + @staticmethod + def upcase_tokens(s, l, t): + """Parse action to convert tokens to upper case.""" + return [tt.upper() for tt in t] - downcase_tokens = staticmethod(token_map(lambda t: t.lower())) - """Parse action to convert tokens to lower case.""" + @staticmethod + def downcase_tokens(s, l, t): + """Parse action to convert tokens to lower case.""" + return [tt.lower() for tt in t] # fmt: off url = Regex( # https://mathiasbynens.be/demo/url-regex # https://gist.github.com/dperini/729294 - r"(?P" + + r"(?P" # protocol identifier (optional) # short syntax // still required - r"(?:(?:(?Phttps?|ftp):)?\/\/)" + + r"(?:(?:(?Phttps?|ftp):)?\/\/)" # user:pass BasicAuth (optional) - r"(?:(?P\S+(?::\S*)?)@)?" + - r"(?P" + + r"(?:(?P\S+(?::\S*)?)@)?" + r"(?P" # IP address exclusion # private & local networks - r"(?!(?:10|127)(?:\.\d{1,3}){3})" + - r"(?!(?:169\.254|192\.168)(?:\.\d{1,3}){2})" + - r"(?!172\.(?:1[6-9]|2\d|3[0-1])(?:\.\d{1,3}){2})" + + r"(?!(?:10|127)(?:\.\d{1,3}){3})" + r"(?!(?:169\.254|192\.168)(?:\.\d{1,3}){2})" + r"(?!172\.(?:1[6-9]|2\d|3[0-1])(?:\.\d{1,3}){2})" # IP address dotted notation octets # excludes loopback network 0.0.0.0 # excludes reserved space >= 224.0.0.0 # excludes network & broadcast addresses # (first & last IP address of each class) - r"(?:[1-9]\d?|1\d\d|2[01]\d|22[0-3])" + - r"(?:\.(?:1?\d{1,2}|2[0-4]\d|25[0-5])){2}" + - r"(?:\.(?:[1-9]\d?|1\d\d|2[0-4]\d|25[0-4]))" + - r"|" + + r"(?:[1-9]\d?|1\d\d|2[01]\d|22[0-3])" + r"(?:\.(?:1?\d{1,2}|2[0-4]\d|25[0-5])){2}" + r"(?:\.(?:[1-9]\d?|1\d\d|2[0-4]\d|25[0-4]))" + r"|" # host & domain names, may end with dot # can be replaced by a shortest alternative # (?![-_])(?:[-\w\u00a1-\uffff]{0,63}[^-_]\.)+ - r"(?:" + - r"(?:" + - r"[a-z0-9\u00a1-\uffff]" + - r"[a-z0-9\u00a1-\uffff_-]{0,62}" + - r")?" + - r"[a-z0-9\u00a1-\uffff]\." + - r")+" + + r"(?:" + r"(?:" + r"[a-z0-9\u00a1-\uffff]" + r"[a-z0-9\u00a1-\uffff_-]{0,62}" + r")?" + r"[a-z0-9\u00a1-\uffff]\." + r")+" # TLD identifier name, may end with dot - r"(?:[a-z\u00a1-\uffff]{2,}\.?)" + - r")" + + r"(?:[a-z\u00a1-\uffff]{2,}\.?)" + r")" # port number (optional) - r"(:(?P\d{2,5}))?" + + r"(:(?P\d{2,5}))?" # resource path (optional) - r"(?P\/[^?# ]*)?" + + r"(?P\/[^?# ]*)?" # query string (optional) - r"(\?(?P[^#]*))?" + + r"(\?(?P[^#]*))?" # fragment (optional) - r"(#(?P\S*))?" + + r"(#(?P\S*))?" r")" ).set_name("url") - """URL (http/https/ftp scheme)""" + """ + URL (http/https/ftp scheme) + + .. versionchanged:: 3.1.0 + ``url`` named group added + """ # fmt: on # pre-PEP8 compatibility names - convertToInteger = convert_to_integer - """Deprecated - use :class:`convert_to_integer`""" - convertToFloat = convert_to_float - """Deprecated - use :class:`convert_to_float`""" - convertToDate = convert_to_date - """Deprecated - use :class:`convert_to_date`""" - convertToDatetime = convert_to_datetime - """Deprecated - use :class:`convert_to_datetime`""" - stripHTMLTags = strip_html_tags - """Deprecated - use :class:`strip_html_tags`""" - upcaseTokens = upcase_tokens - """Deprecated - use :class:`upcase_tokens`""" - downcaseTokens = downcase_tokens - """Deprecated - use :class:`downcase_tokens`""" + # fmt: off + convertToInteger = staticmethod(replaced_by_pep8("convertToInteger", convert_to_integer)) + convertToFloat = staticmethod(replaced_by_pep8("convertToFloat", convert_to_float)) + convertToDate = staticmethod(replaced_by_pep8("convertToDate", convert_to_date)) + convertToDatetime = staticmethod(replaced_by_pep8("convertToDatetime", convert_to_datetime)) + stripHTMLTags = staticmethod(replaced_by_pep8("stripHTMLTags", strip_html_tags)) + upcaseTokens = staticmethod(replaced_by_pep8("upcaseTokens", upcase_tokens)) + downcaseTokens = staticmethod(replaced_by_pep8("downcaseTokens", downcase_tokens)) + # fmt: on _builtin_exprs = [ diff --git a/python/mrchem/input_parser/plumbing/pyparsing/core.py b/python/mrchem/input_parser/plumbing/pyparsing/core.py index b19d12216..db1975061 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/core.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/core.py @@ -1,7 +1,9 @@ # # core.py # +from __future__ import annotations +import collections.abc from collections import deque import os import typing @@ -9,12 +11,9 @@ Any, Callable, Generator, - List, NamedTuple, Sequence, - Set, TextIO, - Tuple, Union, cast, ) @@ -33,16 +32,18 @@ from threading import RLock from pathlib import Path +from .warnings import PyparsingDeprecationWarning, PyparsingDiagnosticWarning from .util import ( _FifoCache, _UnboundedCache, __config_flags, _collapse_string_to_ranges, + _convert_escaped_numerics_to_char, _escape_regex_range_chars, - _bslash, _flatten, LRUMemo as _LRUMemo, UnboundedMemo as _UnboundedMemo, + deprecate_argument, replaced_by_pep8, ) from .exceptions import * @@ -51,7 +52,7 @@ from .unicode import pyparsing_unicode _MAX_INT = sys.maxsize -str_type: Tuple[type, ...] = (str, bytes) +str_type: tuple[type, ...] = (str, bytes) # # Copyright (c) 2003-2022 Paul T. McGuire @@ -76,18 +77,7 @@ # SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # - -if sys.version_info >= (3, 8): - from functools import cached_property -else: - - class cached_property: - def __init__(self, func): - self._func = func - - def __get__(self, instance, owner=None): - ret = instance.__dict__[self._func.__name__] = self._func(instance) - return ret +from functools import cached_property class __compat__(__config_flags): @@ -218,29 +208,16 @@ def _should_enable_warnings( # build list of single arg builtins, that can be used as parse actions +# fmt: off _single_arg_builtins = { - sum, - len, - sorted, - reversed, - list, - tuple, - set, - any, - all, - min, - max, + sum, len, sorted, reversed, list, tuple, set, any, all, min, max } +# fmt: on _generatorType = types.GeneratorType -ParseImplReturnType = Tuple[int, Any] +ParseImplReturnType = tuple[int, Any] PostParseReturnType = Union[ParseResults, Sequence[ParseResults]] -ParseAction = Union[ - Callable[[], Any], - Callable[[ParseResults], Any], - Callable[[int, ParseResults], Any], - Callable[[str, int, ParseResults], Any], -] + ParseCondition = Union[ Callable[[], bool], Callable[[ParseResults], bool], @@ -255,20 +232,38 @@ def _should_enable_warnings( DebugExceptionAction = Callable[[str, int, "ParserElement", Exception, bool], None] -alphas = string.ascii_uppercase + string.ascii_lowercase -identchars = pyparsing_unicode.Latin1.identchars -identbodychars = pyparsing_unicode.Latin1.identbodychars -nums = "0123456789" -hexnums = nums + "ABCDEFabcdef" -alphanums = alphas + nums -printables = "".join([c for c in string.printable if c not in string.whitespace]) +alphas: str = "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz" +identchars: str = pyparsing_unicode.Latin1.identchars +identbodychars: str = pyparsing_unicode.Latin1.identbodychars +nums: str = "0123456789" +hexnums: str = "0123456789ABCDEFabcdef" +alphanums: str = "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789" +printables: str = ( + '!"' + "#$%&'()*+,-./0123456789:;<=>?@ABCDEFGHIJKLMNOPQRSTUVWXYZ" + "[\\]^_`abcdefghijklmnopqrstuvwxyz{|}~" +) + + +class _ParseActionIndexError(Exception): + """ + Internal wrapper around IndexError so that IndexErrors raised inside + parse actions aren't misinterpreted as IndexErrors raised inside + ParserElement parseImpl methods. + """ + + def __init__(self, msg: str, exc: BaseException) -> None: + self.msg: str = msg + self.exc: BaseException = exc + _trim_arity_call_line: traceback.StackSummary = None # type: ignore[assignment] +pa_call_line_synth = () def _trim_arity(func, max_limit=3): """decorator to trim function calls to match the arity of the target""" - global _trim_arity_call_line + global _trim_arity_call_line, pa_call_line_synth if func in _single_arg_builtins: return lambda s, l, t: func(t) @@ -280,14 +275,16 @@ def _trim_arity(func, max_limit=3): # user's parse action 'func', so that we don't incur call penalty at parse time # fmt: off - LINE_DIFF = 7 + LINE_DIFF = 9 # IF ANY CODE CHANGES, EVEN JUST COMMENTS OR BLANK LINES, BETWEEN THE NEXT LINE AND # THE CALL TO FUNC INSIDE WRAPPER, LINE_DIFF MUST BE MODIFIED!!!! - _trim_arity_call_line = (_trim_arity_call_line or traceback.extract_stack(limit=2)[-1]) - pa_call_line_synth = (_trim_arity_call_line[0], _trim_arity_call_line[1] + LINE_DIFF) + _trim_arity_call_line = _trim_arity_call_line or traceback.extract_stack(limit=2)[-1] + pa_call_line_synth = pa_call_line_synth or (_trim_arity_call_line[0], _trim_arity_call_line[1] + LINE_DIFF) def wrapper(*args): nonlocal found_arity, limit + if found_arity: + return func(*args[limit:]) while 1: try: ret = func(*args[limit:]) @@ -312,6 +309,11 @@ def wrapper(*args): continue raise + except IndexError as ie: + # wrap IndexErrors inside a _ParseActionIndexError + raise _ParseActionIndexError( + "IndexError raised in parse action", ie + ).with_traceback(None) # fmt: on # copy func name to wrapper for sensible debug output @@ -329,14 +331,15 @@ def condition_as_parse_action( """ Function to convert a simple predicate function that returns ``True`` or ``False`` into a parse action. Can be used in places when a parse action is required - and :class:`ParserElement.add_condition` cannot be used (such as when adding a condition + and :meth:`ParserElement.add_condition` cannot be used (such as when adding a condition to an operator level in :class:`infix_notation`). Optional keyword arguments: - - ``message`` - define a custom message to be used in the raised exception - - ``fatal`` - if True, will raise :class:`ParseFatalException` to stop parsing immediately; - otherwise will raise :class:`ParseException` + :param message: define a custom message to be used in the raised exception + :param fatal: if ``True``, will raise :class:`ParseFatalException` + to stop parsing immediately; + otherwise will raise :class:`ParseException` """ msg = message if message is not None else "failed user-defined condition" @@ -352,14 +355,14 @@ def pa(s, l, t): def _default_start_debug_action( - instring: str, loc: int, expr: "ParserElement", cache_hit: bool = False + instring: str, loc: int, expr: ParserElement, cache_hit: bool = False ): cache_hit_str = "*" if cache_hit else "" print( ( f"{cache_hit_str}Match {expr} at loc {loc}({lineno(loc, instring)},{col(loc, instring)})\n" f" {line(loc, instring)}\n" - f" {' ' * (col(loc, instring) - 1)}^" + f" {'^':>{col(loc, instring)}}" ) ) @@ -368,7 +371,7 @@ def _default_success_debug_action( instring: str, startloc: int, endloc: int, - expr: "ParserElement", + expr: ParserElement, toks: ParseResults, cache_hit: bool = False, ): @@ -379,7 +382,7 @@ def _default_success_debug_action( def _default_exception_debug_action( instring: str, loc: int, - expr: "ParserElement", + expr: ParserElement, exc: Exception, cache_hit: bool = False, ): @@ -403,14 +406,21 @@ def set_default_whitespace_chars(chars: str) -> None: r""" Overrides the default whitespace chars - Example:: + Example: + + .. doctest:: # default whitespace chars are space, and newline - Word(alphas)[1, ...].parse_string("abc def\nghi jkl") # -> ['abc', 'def', 'ghi', 'jkl'] + >>> Word(alphas)[1, ...].parse_string("abc def\nghi jkl") + ParseResults(['abc', 'def', 'ghi', 'jkl'], {}) # change to just treat newline as significant - ParserElement.set_default_whitespace_chars(" \t") - Word(alphas)[1, ...].parse_string("abc def\nghi jkl") # -> ['abc', 'def'] + >>> ParserElement.set_default_whitespace_chars(" \t") + >>> Word(alphas)[1, ...].parse_string("abc def\nghi jkl") + ParseResults(['abc', 'def'], {}) + + # Reset to default + >>> ParserElement.set_default_whitespace_chars(" \n\t\r") """ ParserElement.DEFAULT_WHITE_CHARS = chars @@ -424,32 +434,52 @@ def inline_literals_using(cls: type) -> None: """ Set class to be used for inclusion of string literals into a parser. - Example:: + Example: - # default literal class used is Literal - integer = Word(nums) - date_str = integer("year") + '/' + integer("month") + '/' + integer("day") + .. doctest:: + :options: +NORMALIZE_WHITESPACE - date_str.parse_string("1999/12/31") # -> ['1999', '/', '12', '/', '31'] + # default literal class used is Literal + >>> integer = Word(nums) + >>> date_str = ( + ... integer("year") + '/' + ... + integer("month") + '/' + ... + integer("day") + ... ) + >>> date_str.parse_string("1999/12/31") + ParseResults(['1999', '/', '12', '/', '31'], + {'year': '1999', 'month': '12', 'day': '31'}) # change to Suppress - ParserElement.inline_literals_using(Suppress) - date_str = integer("year") + '/' + integer("month") + '/' + integer("day") - - date_str.parse_string("1999/12/31") # -> ['1999', '12', '31'] + >>> ParserElement.inline_literals_using(Suppress) + >>> date_str = ( + ... integer("year") + '/' + ... + integer("month") + '/' + ... + integer("day") + ... ) + + >>> date_str.parse_string("1999/12/31") + ParseResults(['1999', '12', '31'], + {'year': '1999', 'month': '12', 'day': '31'}) + + # Reset + >>> ParserElement.inline_literals_using(Literal) """ ParserElement._literalStringClass = cls @classmethod def using_each(cls, seq, **class_kwargs): """ - Yields a sequence of class(obj, **class_kwargs) for obj in seq. + Yields a sequence of ``class(obj, **class_kwargs)`` for obj in seq. - Example:: + Example: + + .. testcode:: LPAR, RPAR, LBRACE, RBRACE, SEMI = Suppress.using_each("(){};") + .. versionadded:: 3.1.0 """ yield from (cls(obj, **class_kwargs) for obj in seq) @@ -458,46 +488,69 @@ class DebugActions(NamedTuple): debug_match: typing.Optional[DebugSuccessAction] debug_fail: typing.Optional[DebugExceptionAction] - def __init__(self, savelist: bool = False): - self.parseAction: List[ParseAction] = list() + def __init__(self, savelist: bool = False) -> None: + self.parseAction: list[ParseAction] = list() self.failAction: typing.Optional[ParseFailAction] = None self.customName: str = None # type: ignore[assignment] self._defaultName: typing.Optional[str] = None self.resultsName: str = None # type: ignore[assignment] - self.saveAsList = savelist - self.skipWhitespace = True - self.whiteChars = set(ParserElement.DEFAULT_WHITE_CHARS) - self.copyDefaultWhiteChars = True + self.saveAsList: bool = savelist + self.skipWhitespace: bool = True + self.whiteChars: set[str] = set(ParserElement.DEFAULT_WHITE_CHARS) + self.copyDefaultWhiteChars: bool = True # used when checking for left-recursion - self.mayReturnEmpty = False - self.keepTabs = False - self.ignoreExprs: List["ParserElement"] = list() - self.debug = False - self.streamlined = False + self._may_return_empty: bool = False + self.keepTabs: bool = False + self.ignoreExprs: list[ParserElement] = list() + self.debug: bool = False + self.streamlined: bool = False # optimize exception handling for subclasses that don't advance parse index - self.mayIndexError = True - self.errmsg = "" + self.mayIndexError: bool = True + self.errmsg: Union[str, None] = "" # mark results names as modal (report only last) or cumulative (list all) - self.modalResults = True + self.modalResults: bool = True # custom debug actions self.debugActions = self.DebugActions(None, None, None) # avoid redundant calls to preParse - self.callPreparse = True - self.callDuringTry = False - self.suppress_warnings_: List[Diagnostics] = [] + self.callPreparse: bool = True + self.callDuringTry: bool = False + self.suppress_warnings_: list[Diagnostics] = [] + self.show_in_diagram: bool = True - def suppress_warning(self, warning_type: Diagnostics) -> "ParserElement": + @property + def mayReturnEmpty(self) -> bool: + """ + .. deprecated:: 3.3.0 + use _may_return_empty instead. + """ + return self._may_return_empty + + @mayReturnEmpty.setter + def mayReturnEmpty(self, value) -> None: + """ + .. deprecated:: 3.3.0 + use _may_return_empty instead. + """ + self._may_return_empty = value + + def suppress_warning(self, warning_type: Diagnostics) -> ParserElement: """ Suppress warnings emitted for a particular diagnostic on this expression. - Example:: + Example: + + .. doctest:: - base = pp.Forward() - base.suppress_warning(Diagnostics.warn_on_parse_using_empty_Forward) + >>> label = pp.Word(pp.alphas) - # statement would normally raise a warning, but is now suppressed - print(base.parse_string("x")) + # Normally using an empty Forward in a grammar + # would print a warning, but we can suppress that + >>> base = pp.Forward().suppress_warning( + ... pp.Diagnostics.warn_on_parse_using_empty_Forward) + >>> grammar = base | label + >>> print(grammar.parse_string("x")) + ['x'] """ self.suppress_warnings_.append(warning_type) return self @@ -519,27 +572,40 @@ def visit_all(self): to_visit.extend(cur.recurse()) yield cur - def copy(self) -> "ParserElement": + def copy(self) -> ParserElement: """ Make a copy of this :class:`ParserElement`. Useful for defining different parse actions for the same parsing pattern, using copies of the original parse element. - Example:: + Example: + + .. testcode:: - integer = Word(nums).set_parse_action(lambda toks: int(toks[0])) - integerK = integer.copy().add_parse_action(lambda toks: toks[0] * 1024) + Suppress("K") - integerM = integer.copy().add_parse_action(lambda toks: toks[0] * 1024 * 1024) + Suppress("M") + integer = Word(nums).set_parse_action( + lambda toks: int(toks[0])) + integerK = integer.copy().add_parse_action( + lambda toks: toks[0] * 1024) + Suppress("K") + integerM = integer.copy().add_parse_action( + lambda toks: toks[0] * 1024 * 1024) + Suppress("M") + + print( + (integerK | integerM | integer)[1, ...].parse_string( + "5K 100 640K 256M") + ) - print((integerK | integerM | integer)[1, ...].parse_string("5K 100 640K 256M")) + prints: - prints:: + .. testoutput:: [5120, 100, 655360, 268435456] - Equivalent form of ``expr.copy()`` is just ``expr()``:: + Equivalent form of ``expr.copy()`` is just ``expr()``: - integerM = integer().add_parse_action(lambda toks: toks[0] * 1024 * 1024) + Suppress("M") + .. testcode:: + + integerM = integer().add_parse_action( + lambda toks: toks[0] * 1024 * 1024) + Suppress("M") """ cpy = copy.copy(self) cpy.parseAction = self.parseAction[:] @@ -549,8 +615,8 @@ def copy(self) -> "ParserElement": return cpy def set_results_name( - self, name: str, list_all_matches: bool = False, *, listAllMatches: bool = False - ) -> "ParserElement": + self, name: str, list_all_matches: bool = False, **kwargs + ) -> ParserElement: """ Define name for referencing matching tokens as a nested attribute of the returned parse results. @@ -566,10 +632,12 @@ def set_results_name( You can also set results names using the abbreviated syntax, ``expr("name")`` in place of ``expr.set_results_name("name")`` - - see :class:`__call__`. If ``list_all_matches`` is required, use + - see :meth:`__call__`. If ``list_all_matches`` is required, use ``expr("name*")``. - Example:: + Example: + + .. testcode:: integer = Word(nums) date_str = (integer.set_results_name("year") + '/' @@ -579,21 +647,23 @@ def set_results_name( # equivalent form: date_str = integer("year") + '/' + integer("month") + '/' + integer("day") """ - listAllMatches = listAllMatches or list_all_matches - return self._setResultsName(name, listAllMatches) + listAllMatches: bool = deprecate_argument(kwargs, "listAllMatches", False) - def _setResultsName(self, name, listAllMatches=False): + list_all_matches = listAllMatches or list_all_matches + return self._setResultsName(name, list_all_matches) + + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: if name is None: return self newself = self.copy() if name.endswith("*"): name = name[:-1] - listAllMatches = True + list_all_matches = True newself.resultsName = name - newself.modalResults = not listAllMatches + newself.modalResults = not list_all_matches return newself - def set_break(self, break_flag: bool = True) -> "ParserElement": + def set_break(self, break_flag: bool = True) -> ParserElement: """ Method to invoke the Python pdb debugger when this element is about to be parsed. Set ``break_flag`` to ``True`` to enable, ``False`` to @@ -602,20 +672,20 @@ def set_break(self, break_flag: bool = True) -> "ParserElement": if break_flag: _parseMethod = self._parse - def breaker(instring, loc, doActions=True, callPreParse=True): - import pdb - - # this call to pdb.set_trace() is intentional, not a checkin error - pdb.set_trace() - return _parseMethod(instring, loc, doActions, callPreParse) + def breaker(instring, loc, do_actions=True, callPreParse=True): + # this call to breakpoint() is intentional, not a checkin error + breakpoint() + return _parseMethod(instring, loc, do_actions, callPreParse) breaker._originalParseMethod = _parseMethod # type: ignore [attr-defined] - self._parse = breaker # type: ignore [assignment] + self._parse = breaker # type: ignore [method-assign] elif hasattr(self._parse, "_originalParseMethod"): - self._parse = self._parse._originalParseMethod # type: ignore [attr-defined, assignment] + self._parse = self._parse._originalParseMethod # type: ignore [method-assign] return self - def set_parse_action(self, *fns: ParseAction, **kwargs) -> "ParserElement": + def set_parse_action( + self, *fns: ParseAction, call_during_try: bool = False, **kwargs: Any + ) -> ParserElement: """ Define one or more actions to perform when successfully matching parse element definition. @@ -644,29 +714,39 @@ def set_parse_action(self, *fns: ParseAction, **kwargs) -> "ParserElement": Optional keyword arguments: - - ``call_during_try`` = (default= ``False``) indicate if parse action should be run during - lookaheads and alternate testing. For parse actions that have side effects, it is - important to only call the parse action once it is determined that it is being - called as part of a successful parse. For parse actions that perform additional - validation, then call_during_try should be passed as True, so that the validation - code is included in the preliminary "try" parses. + :param call_during_try: (default= ``False``) indicate if parse action + should be run during lookaheads and alternate + testing. For parse actions that have side + effects, it is important to only call the parse + action once it is determined that it is being + called as part of a successful parse. + For parse actions that perform additional + validation, then ``call_during_try`` should + be passed as True, so that the validation code + is included in the preliminary "try" parses. - Note: the default parsing behavior is to expand tabs in the input string - before starting the parsing process. See :class:`parse_string` for more - information on parsing strings containing ```` s, and suggested - methods to maintain a consistent view of the parsed string, the parse - location, and line and column positions within the parsed string. + .. Note:: + The default parsing behavior is to expand tabs in the input string + before starting the parsing process. + See :meth:`parse_string` for more information on parsing strings + containing ```` s, and suggested methods to maintain a + consistent view of the parsed string, the parse location, and + line and column positions within the parsed string. - Example:: + Example: Parse dates in the form ``YYYY/MM/DD`` + ----------------------------------------------- + + Setup code: - # parse dates in the form YYYY/MM/DD + .. testcode:: - # use parse action to convert toks from str to int at parse time def convert_to_int(toks): + '''a parse action to convert toks from str to int + at parse time''' return int(toks[0]) - # use a parse action to verify that the date is a valid date def is_valid_date(instring, loc, toks): + '''a parse action to verify that the date is a valid date''' from datetime import date year, month, day = toks[::2] try: @@ -681,41 +761,61 @@ def is_valid_date(instring, loc, toks): integer.set_parse_action(convert_to_int) date_str.set_parse_action(is_valid_date) - # note that integer fields are now ints, not strings - date_str.run_tests(''' - # successful parse - note that integer fields were converted to ints - 1999/12/31 + Successful parse - note that integer fields are converted to ints: - # fail - invalid date - 1999/13/31 - ''') + .. testcode:: + + print(date_str.parse_string("1999/12/31")) + + prints: + + .. testoutput:: + + [1999, '/', 12, '/', 31] + + Failure - invalid date: + + .. testcode:: + + date_str.parse_string("1999/13/31") + + prints: + + .. testoutput:: + + Traceback (most recent call last): + ParseException: invalid date given, found '1999' ... """ + callDuringTry: bool = deprecate_argument(kwargs, "callDuringTry", False) + if list(fns) == [None]: - self.parseAction = [] + self.parseAction.clear() return self if not all(callable(fn) for fn in fns): raise TypeError("parse actions must be callable") - self.parseAction = [_trim_arity(fn) for fn in fns] - self.callDuringTry = kwargs.get( - "call_during_try", kwargs.get("callDuringTry", False) - ) + self.parseAction[:] = [_trim_arity(fn) for fn in fns] + self.callDuringTry = self.callDuringTry or call_during_try or callDuringTry return self - def add_parse_action(self, *fns: ParseAction, **kwargs) -> "ParserElement": + def add_parse_action( + self, *fns: ParseAction, call_during_try: bool = False, **kwargs: Any + ) -> ParserElement: """ Add one or more parse actions to expression's list of parse actions. See :class:`set_parse_action`. See examples in :class:`copy`. """ + callDuringTry: bool = deprecate_argument(kwargs, "callDuringTry", False) + self.parseAction += [_trim_arity(fn) for fn in fns] - self.callDuringTry = self.callDuringTry or kwargs.get( - "call_during_try", kwargs.get("callDuringTry", False) - ) + self.callDuringTry = self.callDuringTry or callDuringTry or call_during_try return self - def add_condition(self, *fns: ParseCondition, **kwargs) -> "ParserElement": + def add_condition( + self, *fns: ParseCondition, call_during_try: bool = False, **kwargs: Any + ) -> ParserElement: """Add a boolean predicate function to expression's list of parse actions. See :class:`set_parse_action` for function call signatures. Unlike ``set_parse_action``, functions passed to ``add_condition`` need to return boolean success/fail of the condition. @@ -728,16 +828,23 @@ def add_condition(self, *fns: ParseCondition, **kwargs) -> "ParserElement": - ``call_during_try`` = boolean to indicate if this method should be called during internal tryParse calls, default=False - Example:: + Example: - integer = Word(nums).set_parse_action(lambda toks: int(toks[0])) - year_int = integer.copy() - year_int.add_condition(lambda toks: toks[0] >= 2000, message="Only support years 2000 and later") - date_str = year_int + '/' + integer + '/' + integer + .. doctest:: + :options: +NORMALIZE_WHITESPACE - result = date_str.parse_string("1999/12/31") # -> Exception: Only support years 2000 and later (at char 0), - (line:1, col:1) + >>> integer = Word(nums).set_parse_action(lambda toks: int(toks[0])) + >>> year_int = integer.copy().add_condition( + ... lambda toks: toks[0] >= 2000, + ... message="Only support years 2000 and later") + >>> date_str = year_int + '/' + integer + '/' + integer + + >>> result = date_str.parse_string("1999/12/31") + Traceback (most recent call last): + ParseException: Only support years 2000 and later... """ + callDuringTry: bool = deprecate_argument(kwargs, "callDuringTry", False) + for fn in fns: self.parseAction.append( condition_as_parse_action( @@ -747,12 +854,10 @@ def add_condition(self, *fns: ParseCondition, **kwargs) -> "ParserElement": ) ) - self.callDuringTry = self.callDuringTry or kwargs.get( - "call_during_try", kwargs.get("callDuringTry", False) - ) + self.callDuringTry = self.callDuringTry or call_during_try or callDuringTry return self - def set_fail_action(self, fn: ParseFailAction) -> "ParserElement": + def set_fail_action(self, fn: ParseFailAction) -> ParserElement: """ Define action to perform if parsing fails at this expression. Fail acton fn is a callable function that takes the arguments @@ -801,7 +906,7 @@ def preParse(self, instring: str, loc: int) -> int: return loc - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: return loc, [] def postParse(self, instring, loc, tokenlist): @@ -809,10 +914,9 @@ def postParse(self, instring, loc, tokenlist): # @profile def _parseNoCache( - self, instring, loc, doActions=True, callPreParse=True - ) -> Tuple[int, ParseResults]: - TRY, MATCH, FAIL = 0, 1, 2 - debugging = self.debug # and doActions) + self, instring, loc, do_actions=True, callPreParse=True + ) -> tuple[int, ParseResults]: + debugging = self.debug # and do_actions) len_instring = len(instring) if debugging or self.failAction: @@ -827,11 +931,11 @@ def _parseNoCache( self.debugActions.debug_try(instring, tokens_start, self, False) if self.mayIndexError or pre_loc >= len_instring: try: - loc, tokens = self.parseImpl(instring, pre_loc, doActions) + loc, tokens = self.parseImpl(instring, pre_loc, do_actions) except IndexError: raise ParseException(instring, len_instring, self.errmsg, self) else: - loc, tokens = self.parseImpl(instring, pre_loc, doActions) + loc, tokens = self.parseImpl(instring, pre_loc, do_actions) except Exception as err: # print("Exception raised:", err) if self.debugActions.debug_fail: @@ -849,18 +953,18 @@ def _parseNoCache( tokens_start = pre_loc if self.mayIndexError or pre_loc >= len_instring: try: - loc, tokens = self.parseImpl(instring, pre_loc, doActions) + loc, tokens = self.parseImpl(instring, pre_loc, do_actions) except IndexError: raise ParseException(instring, len_instring, self.errmsg, self) else: - loc, tokens = self.parseImpl(instring, pre_loc, doActions) + loc, tokens = self.parseImpl(instring, pre_loc, do_actions) tokens = self.postParse(instring, loc, tokens) ret_tokens = ParseResults( - tokens, self.resultsName, asList=self.saveAsList, modal=self.modalResults + tokens, self.resultsName, aslist=self.saveAsList, modal=self.modalResults ) - if self.parseAction and (doActions or self.callDuringTry): + if self.parseAction and (do_actions or self.callDuringTry): if debugging: try: for fn in self.parseAction: @@ -874,7 +978,7 @@ def _parseNoCache( ret_tokens = ParseResults( tokens, self.resultsName, - asList=self.saveAsList + aslist=self.saveAsList and isinstance(tokens, (ParseResults, list)), modal=self.modalResults, ) @@ -897,7 +1001,7 @@ def _parseNoCache( ret_tokens = ParseResults( tokens, self.resultsName, - asList=self.saveAsList + aslist=self.saveAsList and isinstance(tokens, (ParseResults, list)), modal=self.modalResults, ) @@ -919,7 +1023,7 @@ def try_parse( do_actions: bool = False, ) -> int: try: - return self._parse(instring, loc, doActions=do_actions)[0] + return self._parse(instring, loc, do_actions=do_actions)[0] except ParseFatalException: if raise_fatal: raise @@ -935,43 +1039,59 @@ def can_parse_next(self, instring: str, loc: int, do_actions: bool = False) -> b # cache for left-recursion in Forward references recursion_lock = RLock() - recursion_memos: typing.Dict[ - Tuple[int, "Forward", bool], Tuple[int, Union[ParseResults, Exception]] + recursion_memos: collections.abc.MutableMapping[ + tuple[int, Forward, bool], tuple[int, Union[ParseResults, Exception]] ] = {} - class _CacheType(dict): + class _CacheType(typing.Protocol): """ - class to help type checking + Class to be used for packrat and left-recursion cacheing of results + and exceptions. """ not_in_cache: bool - def get(self, *args): ... + def get(self, *args) -> typing.Any: ... + + def set(self, *args) -> None: ... + + def clear(self) -> None: ... + + class NullCache(dict): + """ + A null cache type for initialization of the packrat_cache class variable. + If/when enable_packrat() is called, this null cache will be replaced by a + proper _CacheType class instance. + """ + + not_in_cache: bool = True - def set(self, *args): ... + def get(self, *args) -> typing.Any: ... - # argument cache for optimizing repeated calls when backtracking through recursive expressions - packrat_cache = ( - _CacheType() - ) # set later by enable_packrat(); this is here so that reset_cache() doesn't fail + def set(self, *args) -> None: ... + + def clear(self) -> None: ... + + # class-level argument cache for optimizing repeated calls when backtracking + # through recursive expressions + packrat_cache: _CacheType = NullCache() packrat_cache_lock = RLock() packrat_cache_stats = [0, 0] # this method gets repeatedly called during backtracking with the same arguments - # we can cache these arguments and save ourselves the trouble of re-parsing the contained expression def _parseCache( - self, instring, loc, doActions=True, callPreParse=True - ) -> Tuple[int, ParseResults]: + self, instring, loc, do_actions=True, callPreParse=True + ) -> tuple[int, ParseResults]: HIT, MISS = 0, 1 - TRY, MATCH, FAIL = 0, 1, 2 - lookup = (self, instring, loc, callPreParse, doActions) + lookup = (self, instring, loc, callPreParse, do_actions) with ParserElement.packrat_cache_lock: cache = ParserElement.packrat_cache value = cache.get(lookup) if value is cache.not_in_cache: ParserElement.packrat_cache_stats[MISS] += 1 try: - value = self._parseNoCache(instring, loc, doActions, callPreParse) + value = self._parseNoCache(instring, loc, do_actions, callPreParse) except ParseBaseException as pe: # cache a copy of the exception, without the traceback cache.set(lookup, pe.__class__(*pe.args)) @@ -996,7 +1116,7 @@ def _parseCache( pass raise value - value = cast(Tuple[int, ParseResults, int], value) + value = cast(tuple[int, ParseResults, int], value) loc_, result, endloc = value[0], value[1].copy(), value[2] if self.debug and self.debugActions.debug_match: try: @@ -1012,12 +1132,17 @@ def _parseCache( @staticmethod def reset_cache() -> None: - ParserElement.packrat_cache.clear() - ParserElement.packrat_cache_stats[:] = [0] * len( - ParserElement.packrat_cache_stats - ) - ParserElement.recursion_memos.clear() + """ + Clears caches used by packrat and left-recursion. + """ + with ParserElement.packrat_cache_lock: + ParserElement.packrat_cache.clear() + ParserElement.packrat_cache_stats[:] = [0] * len( + ParserElement.packrat_cache_stats + ) + ParserElement.recursion_memos.clear() + # class attributes to keep caching status _packratEnabled = False _left_recursion_enabled = False @@ -1030,10 +1155,11 @@ def disable_memoization() -> None: This makes it safe to call before activating Packrat nor Left Recursion to clear any previous settings. """ - ParserElement.reset_cache() - ParserElement._left_recursion_enabled = False - ParserElement._packratEnabled = False - ParserElement._parse = ParserElement._parseNoCache + with ParserElement.packrat_cache_lock: + ParserElement.reset_cache() + ParserElement._left_recursion_enabled = False + ParserElement._packratEnabled = False + ParserElement._parse = ParserElement._parseNoCache @staticmethod def enable_left_recursion( @@ -1045,17 +1171,26 @@ def enable_left_recursion( repeatedly matched with a fixed recursion depth that is gradually increased until finding the longest match. - Example:: + Example: + + .. testcode:: import pyparsing as pp pp.ParserElement.enable_left_recursion() E = pp.Forward("E") num = pp.Word(pp.nums) + # match `num`, or `num '+' num`, or `num '+' num '+' num`, ... E <<= E + '+' - num | num - print(E.parse_string("1+2+3")) + print(E.parse_string("1+2+3+4")) + + prints: + + .. testoutput:: + + ['1', '+', '2', '+', '3', '+', '4'] Recursion search naturally memoizes matches of ``Forward`` elements and may thus skip reevaluation of parse actions during backtracking. This may break @@ -1071,17 +1206,18 @@ def enable_left_recursion( thus the two cannot be used together. Use ``force=True`` to disable any previous, conflicting settings. """ - if force: - ParserElement.disable_memoization() - elif ParserElement._packratEnabled: - raise RuntimeError("Packrat and Bounded Recursion are not compatible") - if cache_size_limit is None: - ParserElement.recursion_memos = _UnboundedMemo() # type: ignore[assignment] - elif cache_size_limit > 0: - ParserElement.recursion_memos = _LRUMemo(capacity=cache_size_limit) # type: ignore[assignment] - else: - raise NotImplementedError(f"Memo size of {cache_size_limit}") - ParserElement._left_recursion_enabled = True + with ParserElement.packrat_cache_lock: + if force: + ParserElement.disable_memoization() + elif ParserElement._packratEnabled: + raise RuntimeError("Packrat and Bounded Recursion are not compatible") + if cache_size_limit is None: + ParserElement.recursion_memos = _UnboundedMemo() + elif cache_size_limit > 0: + ParserElement.recursion_memos = _LRUMemo(capacity=cache_size_limit) # type: ignore[assignment] + else: + raise NotImplementedError(f"Memo size of {cache_size_limit}") + ParserElement._left_recursion_enabled = True @staticmethod def enable_packrat( @@ -1108,6 +1244,8 @@ def enable_packrat( For best results, call ``enable_packrat()`` immediately after importing pyparsing. + .. Can't really be doctested, alas + Example:: import pyparsing @@ -1117,23 +1255,24 @@ def enable_packrat( thus the two cannot be used together. Use ``force=True`` to disable any previous, conflicting settings. """ - if force: - ParserElement.disable_memoization() - elif ParserElement._left_recursion_enabled: - raise RuntimeError("Packrat and Bounded Recursion are not compatible") + with ParserElement.packrat_cache_lock: + if force: + ParserElement.disable_memoization() + elif ParserElement._left_recursion_enabled: + raise RuntimeError("Packrat and Bounded Recursion are not compatible") - if ParserElement._packratEnabled: - return + if ParserElement._packratEnabled: + return - ParserElement._packratEnabled = True - if cache_size_limit is None: - ParserElement.packrat_cache = _UnboundedCache() - else: - ParserElement.packrat_cache = _FifoCache(cache_size_limit) # type: ignore[assignment] - ParserElement._parse = ParserElement._parseCache + ParserElement._packratEnabled = True + if cache_size_limit is None: + ParserElement.packrat_cache = _UnboundedCache() + else: + ParserElement.packrat_cache = _FifoCache(cache_size_limit) + ParserElement._parse = ParserElement._parseCache def parse_string( - self, instring: str, parse_all: bool = False, *, parseAll: bool = False + self, instring: str, parse_all: bool = False, **kwargs ) -> ParseResults: """ Parse a string with respect to the parser definition. This function is intended as the primary interface to the @@ -1163,21 +1302,26 @@ def parse_string( By default, partial matches are OK. - >>> res = Word('a').parse_string('aaaaabaaa') - >>> print(res) - ['aaaaa'] + .. doctest:: + + >>> res = Word('a').parse_string('aaaaabaaa') + >>> print(res) + ['aaaaa'] The parsing behavior varies by the inheriting class of this abstract class. Please refer to the children directly to see more examples. It raises an exception if parse_all flag is set and instring does not match the whole grammar. - >>> res = Word('a').parse_string('aaaaabaaa', parse_all=True) - Traceback (most recent call last): - ... - pyparsing.ParseException: Expected end of text, found 'b' (at char 5), (line:1, col:6) + .. doctest:: + + >>> res = Word('a').parse_string('aaaaabaaa', parse_all=True) + Traceback (most recent call last): + ParseException: Expected end of text, found 'b' ... """ - parseAll = parse_all or parseAll + parseAll: bool = deprecate_argument(kwargs, "parseAll", False) + + parse_all = parse_all or parseAll ParserElement.reset_cache() if not self.streamlined: @@ -1188,16 +1332,18 @@ def parse_string( instring = instring.expandtabs() try: loc, tokens = self._parse(instring, 0) - if parseAll: + if parse_all: loc = self.preParse(instring, loc) - se = Empty() + StringEnd() + se = Empty() + StringEnd().set_debug(False) se._parse(instring, loc) + except _ParseActionIndexError as pa_exc: + raise pa_exc.exc except ParseBaseException as exc: if ParserElement.verbose_stacktrace: raise - else: - # catch and re-raise exception from here, clearing out pyparsing internal stack trace - raise exc.with_traceback(None) + + # catch and re-raise exception from here, clearing out pyparsing internal stack trace + raise exc.with_traceback(None) else: return tokens @@ -1206,10 +1352,11 @@ def scan_string( instring: str, max_matches: int = _MAX_INT, overlap: bool = False, + always_skip_whitespace=True, *, debug: bool = False, - maxMatches: int = _MAX_INT, - ) -> Generator[Tuple[ParseResults, int, int], None, None]: + **kwargs, + ) -> Generator[tuple[ParseResults, int, int], None, None]: """ Scan the input string for expression matches. Each match will return the matching tokens, start location, and end location. May be called with optional @@ -1220,7 +1367,9 @@ def scan_string( being parsed. See :class:`parse_string` for more information on parsing strings with embedded tabs. - Example:: + Example: + + .. testcode:: source = "sldjf123lsdjjkf345sldkjf879lkjsfd987" print(source) @@ -1228,7 +1377,9 @@ def scan_string( print(' '*start + '^'*(end-start)) print(' '*start + tokens[0]) - prints:: + prints: + + .. testoutput:: sldjf123lsdjjkf345sldkjf879lkjsfd987 ^^^^^ @@ -1240,7 +1391,9 @@ def scan_string( ^^^^^^ lkjsfd """ - maxMatches = min(maxMatches, max_matches) + maxMatches: int = deprecate_argument(kwargs, "maxMatches", _MAX_INT) + + max_matches = min(maxMatches, max_matches) if not self.streamlined: self.streamline() for e in self.ignoreExprs: @@ -1250,12 +1403,18 @@ def scan_string( instring = str(instring).expandtabs() instrlen = len(instring) loc = 0 - preparseFn = self.preParse + if always_skip_whitespace: + preparser = Empty() + preparser.ignoreExprs = self.ignoreExprs + preparser.whiteChars = self.whiteChars + preparseFn = preparser.preParse + else: + preparseFn = self.preParse parseFn = self._parse - ParserElement.resetCache() + ParserElement.reset_cache() matches = 0 try: - while loc <= instrlen and matches < maxMatches: + while loc <= instrlen and matches < max_matches: try: preloc: int = preparseFn(instring, loc) nextLoc: int @@ -1269,7 +1428,7 @@ def scan_string( if debug: print( { - "tokens": tokens.asList(), + "tokens": tokens.as_list(), "start": preloc, "end": nextLoc, } @@ -1301,25 +1460,34 @@ def transform_string(self, instring: str, *, debug: bool = False) -> str: and replace the matched text patterns according to the logic in the parse action. ``transform_string()`` returns the resulting transformed string. - Example:: + Example: + + .. testcode:: + + quote = '''now is the winter of our discontent, + made glorious summer by this sun of york.''' wd = Word(alphas) wd.set_parse_action(lambda toks: toks[0].title()) - print(wd.transform_string("now is the winter of our discontent made glorious summer by this sun of york.")) + print(wd.transform_string(quote)) - prints:: + prints: - Now Is The Winter Of Our Discontent Made Glorious Summer By This Sun Of York. + .. testoutput:: + + Now Is The Winter Of Our Discontent, + Made Glorious Summer By This Sun Of York. """ - out: List[str] = [] + out: list[str] = [] lastE = 0 # force preservation of s, to minimize unwanted transformation of string, and to # keep string locs straight between transform_string and scan_string self.keepTabs = True try: for t, s, e in self.scan_string(instring, debug=debug): - out.append(instring[lastE:s]) + if s > lastE: + out.append(instring[lastE:s]) lastE = e if not t: @@ -1348,32 +1516,51 @@ def search_string( max_matches: int = _MAX_INT, *, debug: bool = False, - maxMatches: int = _MAX_INT, + **kwargs, ) -> ParseResults: """ Another extension to :class:`scan_string`, simplifying the access to the tokens found to match the given parse expression. May be called with optional ``max_matches`` argument, to clip searching after 'n' matches are found. - Example:: + Example: + + .. testcode:: + + quote = '''More than Iron, more than Lead, + more than Gold I need Electricity''' - # a capitalized word starts with an uppercase letter, followed by zero or more lowercase letters + # a capitalized word starts with an uppercase letter, + # followed by zero or more lowercase letters cap_word = Word(alphas.upper(), alphas.lower()) - print(cap_word.search_string("More than Iron, more than Lead, more than Gold I need Electricity")) + print(cap_word.search_string(quote)) - # the sum() builtin can be used to merge results into a single ParseResults object - print(sum(cap_word.search_string("More than Iron, more than Lead, more than Gold I need Electricity"))) + # the sum() builtin can be used to merge results + # into a single ParseResults object + print(sum(cap_word.search_string(quote))) - prints:: + prints: + + .. testoutput:: [['More'], ['Iron'], ['Lead'], ['Gold'], ['I'], ['Electricity']] ['More', 'Iron', 'Lead', 'Gold', 'I', 'Electricity'] """ - maxMatches = min(maxMatches, max_matches) + maxMatches: int = deprecate_argument(kwargs, "maxMatches", _MAX_INT) + + max_matches = min(maxMatches, max_matches) try: return ParseResults( - [t for t, s, e in self.scan_string(instring, maxMatches, debug=debug)] + [ + t + for t, s, e in self.scan_string( + instring, + max_matches=max_matches, + always_skip_whitespace=False, + debug=debug, + ) + ] ) except ParseBaseException as exc: if ParserElement.verbose_stacktrace: @@ -1387,8 +1574,7 @@ def split( instring: str, maxsplit: int = _MAX_INT, include_separators: bool = False, - *, - includeSeparators=False, + **kwargs, ) -> Generator[str, None, None]: """ Generator method to split a string using the given expression as a separator. @@ -1396,44 +1582,59 @@ def split( and the optional ``include_separators`` argument (default= ``False``), if the separating matching text should be included in the split results. - Example:: + Example: + + .. testcode:: punc = one_of(list(".,;:/-!?")) - print(list(punc.split("This, this?, this sentence, is badly punctuated!"))) + print(list(punc.split( + "This, this?, this sentence, is badly punctuated!"))) - prints:: + prints: + + .. testoutput:: ['This', ' this', '', ' this sentence', ' is badly punctuated', ''] """ - includeSeparators = includeSeparators or include_separators + includeSeparators: bool = deprecate_argument(kwargs, "includeSeparators", False) + + include_separators = includeSeparators or include_separators last = 0 for t, s, e in self.scan_string(instring, max_matches=maxsplit): yield instring[last:s] - if includeSeparators: + if include_separators: yield t[0] last = e yield instring[last:] - def __add__(self, other) -> "ParserElement": + def __add__(self, other) -> ParserElement: """ Implementation of ``+`` operator - returns :class:`And`. Adding strings to a :class:`ParserElement` converts them to :class:`Literal`\\ s by default. - Example:: + Example: + + .. testcode:: greet = Word(alphas) + "," + Word(alphas) + "!" hello = "Hello, World!" print(hello, "->", greet.parse_string(hello)) - prints:: + prints: + + .. testoutput:: Hello, World! -> ['Hello', ',', 'World', '!'] - ``...`` may be used as a parse expression as a short form of :class:`SkipTo`:: + ``...`` may be used as a parse expression as a short form of :class:`SkipTo`: + + .. testcode:: Literal('start') + ... + Literal('end') - is equivalent to:: + is equivalent to: + + .. testcode:: Literal('start') + SkipTo('end')("_skipped*") + Literal('end') @@ -1450,7 +1651,7 @@ def __add__(self, other) -> "ParserElement": return NotImplemented return And([self, other]) - def __radd__(self, other) -> "ParserElement": + def __radd__(self, other) -> ParserElement: """ Implementation of ``+`` operator when left operand is not a :class:`ParserElement` """ @@ -1463,7 +1664,7 @@ def __radd__(self, other) -> "ParserElement": return NotImplemented return other + self - def __sub__(self, other) -> "ParserElement": + def __sub__(self, other) -> ParserElement: """ Implementation of ``-`` operator, returns :class:`And` with error stop """ @@ -1473,7 +1674,7 @@ def __sub__(self, other) -> "ParserElement": return NotImplemented return self + And._ErrorStop() + other - def __rsub__(self, other) -> "ParserElement": + def __rsub__(self, other) -> ParserElement: """ Implementation of ``-`` operator when left operand is not a :class:`ParserElement` """ @@ -1483,7 +1684,7 @@ def __rsub__(self, other) -> "ParserElement": return NotImplemented return other - self - def __mul__(self, other) -> "ParserElement": + def __mul__(self, other) -> ParserElement: """ Implementation of ``*`` operator, allows use of ``expr * 3`` in place of ``expr + expr + expr``. Expressions may also be multiplied by a 2-integer @@ -1563,12 +1764,15 @@ def makeOptionalList(n): ret = And([self] * minElements) return ret - def __rmul__(self, other) -> "ParserElement": + def __rmul__(self, other) -> ParserElement: return self.__mul__(other) - def __or__(self, other) -> "ParserElement": + def __or__(self, other) -> ParserElement: """ Implementation of ``|`` operator - returns :class:`MatchFirst` + + .. versionchanged:: 3.1.0 + Support ``expr | ""`` as a synonym for ``Optional(expr)``. """ if other is Ellipsis: return _PendingSkip(self, must_skip=True) @@ -1582,7 +1786,7 @@ def __or__(self, other) -> "ParserElement": return NotImplemented return MatchFirst([self, other]) - def __ror__(self, other) -> "ParserElement": + def __ror__(self, other) -> ParserElement: """ Implementation of ``|`` operator when left operand is not a :class:`ParserElement` """ @@ -1592,7 +1796,7 @@ def __ror__(self, other) -> "ParserElement": return NotImplemented return other | self - def __xor__(self, other) -> "ParserElement": + def __xor__(self, other) -> ParserElement: """ Implementation of ``^`` operator - returns :class:`Or` """ @@ -1602,7 +1806,7 @@ def __xor__(self, other) -> "ParserElement": return NotImplemented return Or([self, other]) - def __rxor__(self, other) -> "ParserElement": + def __rxor__(self, other) -> ParserElement: """ Implementation of ``^`` operator when left operand is not a :class:`ParserElement` """ @@ -1612,7 +1816,7 @@ def __rxor__(self, other) -> "ParserElement": return NotImplemented return other ^ self - def __and__(self, other) -> "ParserElement": + def __and__(self, other) -> ParserElement: """ Implementation of ``&`` operator - returns :class:`Each` """ @@ -1622,7 +1826,7 @@ def __and__(self, other) -> "ParserElement": return NotImplemented return Each([self, other]) - def __rand__(self, other) -> "ParserElement": + def __rand__(self, other) -> ParserElement: """ Implementation of ``&`` operator when left operand is not a :class:`ParserElement` """ @@ -1632,7 +1836,7 @@ def __rand__(self, other) -> "ParserElement": return NotImplemented return other & self - def __invert__(self) -> "ParserElement": + def __invert__(self) -> ParserElement: """ Implementation of ``~`` operator - returns :class:`NotAny` """ @@ -1667,6 +1871,8 @@ def __getitem__(self, key): - ``expr[...: end_expr]`` and ``expr[0, ...: end_expr]`` are equivalent to ``ZeroOrMore(expr, stop_on=end_expr)`` - ``expr[1, ...: end_expr]`` is equivalent to ``OneOrMore(expr, stop_on=end_expr)`` + .. versionchanged:: 3.1.0 + Support for slice notation. """ stop_on_defined = False @@ -1702,7 +1908,7 @@ def __getitem__(self, key): return ret - def __call__(self, name: typing.Optional[str] = None) -> "ParserElement": + def __call__(self, name: typing.Optional[str] = None) -> ParserElement: """ Shortcut for :class:`set_results_name`, with ``list_all_matches=False``. @@ -1711,10 +1917,16 @@ def __call__(self, name: typing.Optional[str] = None) -> "ParserElement": If ``name`` is omitted, same as calling :class:`copy`. - Example:: + Example: + + .. testcode:: # these are equivalent - userdata = Word(alphas).set_results_name("name") + Word(nums + "-").set_results_name("socsecno") + userdata = ( + Word(alphas).set_results_name("name") + + Word(nums + "-").set_results_name("socsecno") + ) + userdata = Word(alphas)("name") + Word(nums + "-")("socsecno") """ if name is not None: @@ -1722,14 +1934,14 @@ def __call__(self, name: typing.Optional[str] = None) -> "ParserElement": return self.copy() - def suppress(self) -> "ParserElement": + def suppress(self) -> ParserElement: """ Suppresses the output of this :class:`ParserElement`; useful to keep punctuation from cluttering up returned output. """ return Suppress(self) - def ignore_whitespace(self, recursive: bool = True) -> "ParserElement": + def ignore_whitespace(self, recursive: bool = True) -> ParserElement: """ Enables the skipping of whitespace before matching the characters in the :class:`ParserElement`'s defined pattern. @@ -1739,7 +1951,7 @@ def ignore_whitespace(self, recursive: bool = True) -> "ParserElement": self.skipWhitespace = True return self - def leave_whitespace(self, recursive: bool = True) -> "ParserElement": + def leave_whitespace(self, recursive: bool = True) -> ParserElement: """ Disables the skipping of whitespace before matching the characters in the :class:`ParserElement`'s defined pattern. This is normally only used internally by @@ -1751,8 +1963,8 @@ def leave_whitespace(self, recursive: bool = True) -> "ParserElement": return self def set_whitespace_chars( - self, chars: Union[Set[str], str], copy_defaults: bool = False - ) -> "ParserElement": + self, chars: Union[set[str], str], copy_defaults: bool = False + ) -> ParserElement: """ Overrides the default whitespace chars """ @@ -1761,7 +1973,7 @@ def set_whitespace_chars( self.copyDefaultWhiteChars = copy_defaults return self - def parse_with_tabs(self) -> "ParserElement": + def parse_with_tabs(self) -> ParserElement: """ Overrides default behavior to expand ```` s to spaces before parsing the input string. Must be called before ``parse_string`` when the input grammar contains elements that @@ -1770,21 +1982,23 @@ def parse_with_tabs(self) -> "ParserElement": self.keepTabs = True return self - def ignore(self, other: "ParserElement") -> "ParserElement": + def ignore(self, other: ParserElement) -> ParserElement: """ Define expression to be ignored (e.g., comments) while doing pattern matching; may be called repeatedly, to define multiple comment or other ignorable patterns. - Example:: + Example: - patt = Word(alphas)[...] - patt.parse_string('ablaj /* comment */ lskjd') - # -> ['ablaj'] + .. doctest:: - patt.ignore(c_style_comment) - patt.parse_string('ablaj /* comment */ lskjd') - # -> ['ablaj', 'lskjd'] + >>> patt = Word(alphas)[...] + >>> print(patt.parse_string('ablaj /* comment */ lskjd')) + ['ablaj'] + + >>> patt = Word(alphas)[...].ignore(c_style_comment) + >>> print(patt.parse_string('ablaj /* comment */ lskjd')) + ['ablaj', 'lskjd'] """ if isinstance(other, str_type): other = Suppress(other) @@ -1801,34 +2015,54 @@ def set_debug_actions( start_action: DebugStartAction, success_action: DebugSuccessAction, exception_action: DebugExceptionAction, - ) -> "ParserElement": + ) -> ParserElement: """ Customize display of debugging messages while doing pattern matching: - - ``start_action`` - method to be called when an expression is about to be parsed; - should have the signature ``fn(input_string: str, location: int, expression: ParserElement, cache_hit: bool)`` + :param start_action: method to be called when an expression is about to be parsed; + should have the signature:: + + fn(input_string: str, + location: int, + expression: ParserElement, + cache_hit: bool) - - ``success_action`` - method to be called when an expression has successfully parsed; - should have the signature ``fn(input_string: str, start_location: int, end_location: int, expression: ParserELement, parsed_tokens: ParseResults, cache_hit: bool)`` + :param success_action: method to be called when an expression has successfully parsed; + should have the signature:: - - ``exception_action`` - method to be called when expression fails to parse; - should have the signature ``fn(input_string: str, location: int, expression: ParserElement, exception: Exception, cache_hit: bool)`` + fn(input_string: str, + start_location: int, + end_location: int, + expression: ParserELement, + parsed_tokens: ParseResults, + cache_hit: bool) + + :param exception_action: method to be called when expression fails to parse; + should have the signature:: + + fn(input_string: str, + location: int, + expression: ParserElement, + exception: Exception, + cache_hit: bool) """ self.debugActions = self.DebugActions( start_action or _default_start_debug_action, # type: ignore[truthy-function] success_action or _default_success_debug_action, # type: ignore[truthy-function] exception_action or _default_exception_debug_action, # type: ignore[truthy-function] ) - self.debug = True + self.debug = any(self.debugActions) return self - def set_debug(self, flag: bool = True, recurse: bool = False) -> "ParserElement": + def set_debug(self, flag: bool = True, recurse: bool = False) -> ParserElement: """ Enable display of debugging messages while doing pattern matching. Set ``flag`` to ``True`` to enable, ``False`` to disable. Set ``recurse`` to ``True`` to set the debug flag on this expression and all sub-expressions. - Example:: + Example: + + .. testcode:: wd = Word(alphas).set_name("alphaword") integer = Word(nums).set_name("numword") @@ -1839,26 +2073,41 @@ def set_debug(self, flag: bool = True, recurse: bool = False) -> "ParserElement" term[1, ...].parse_string("abc 123 xyz 890") - prints:: + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE Match alphaword at loc 0(1,1) + abc 123 xyz 890 + ^ Matched alphaword -> ['abc'] - Match alphaword at loc 3(1,4) - Exception raised:Expected alphaword (at char 4), (line:1, col:5) - Match alphaword at loc 7(1,8) + Match alphaword at loc 4(1,5) + abc 123 xyz 890 + ^ + Match alphaword failed, ParseException raised: Expected alphaword, ... + Match alphaword at loc 8(1,9) + abc 123 xyz 890 + ^ Matched alphaword -> ['xyz'] - Match alphaword at loc 11(1,12) - Exception raised:Expected alphaword (at char 12), (line:1, col:13) - Match alphaword at loc 15(1,16) - Exception raised:Expected alphaword (at char 15), (line:1, col:16) + Match alphaword at loc 12(1,13) + abc 123 xyz 890 + ^ + Match alphaword failed, ParseException raised: Expected alphaword, ... + abc 123 xyz 890 + ^ + Match alphaword failed, ParseException raised: Expected alphaword, found end of text ... The output shown is that produced by the default debug actions - custom debug actions can be - specified using :class:`set_debug_actions`. Prior to attempting + specified using :meth:`set_debug_actions`. Prior to attempting to match the ``wd`` expression, the debugging message ``"Match at loc (,)"`` is shown. Then if the parse succeeds, a ``"Matched"`` message is shown, or an ``"Exception raised"`` - message is shown. Also note the use of :class:`set_name` to assign a human-readable name to the expression, + message is shown. Also note the use of :meth:`set_name` to assign a human-readable name to the expression, which makes debugging and exception messages easier to understand - for instance, the default - name created for the :class:`Word` expression without calling ``set_name`` is ``"W:(A-Za-z)"``. + name created for the :class:`Word` expression without calling :meth:`set_name` is ``"W:(A-Za-z)"``. + + .. versionchanged:: 3.1.0 + ``recurse`` argument added. """ if recurse: for expr in self.visit_all(): @@ -1887,41 +2136,64 @@ def _generateDefaultName(self) -> str: Child classes must define this method, which defines how the ``default_name`` is set. """ - def set_name(self, name: str) -> "ParserElement": + def set_name(self, name: typing.Optional[str]) -> ParserElement: """ - Define name for this expression, makes debugging and exception messages clearer. + Define name for this expression, makes debugging and exception messages clearer. If + `__diag__.enable_debug_on_named_expressions` is set to True, setting a name will also + enable debug for this expression. - Example:: + If `name` is None, clears any custom name for this expression, and clears the + debug flag is it was enabled via `__diag__.enable_debug_on_named_expressions`. - integer = Word(nums) - integer.parse_string("ABC") # -> Exception: Expected W:(0-9) (at char 0), (line:1, col:1) + Example: + + .. doctest:: - integer.set_name("integer") - integer.parse_string("ABC") # -> Exception: Expected integer (at char 0), (line:1, col:1) + >>> integer = Word(nums) + >>> integer.parse_string("ABC") + Traceback (most recent call last): + ParseException: Expected W:(0-9) (at char 0), (line:1, col:1) + + >>> integer.set_name("integer") + integer + >>> integer.parse_string("ABC") + Traceback (most recent call last): + ParseException: Expected integer (at char 0), (line:1, col:1) + + .. versionchanged:: 3.1.0 + Accept ``None`` as the ``name`` argument. """ - self.customName = name - self.errmsg = f"Expected {self.name}" + self.customName = name # type: ignore[assignment] + self.errmsg = f"Expected {str(self)}" + if __diag__.enable_debug_on_named_expressions: - self.set_debug() + self.set_debug(name is not None) + return self @property def name(self) -> str: - # This will use a user-defined name if available, but otherwise defaults back to the auto-generated name + """ + Returns a user-defined name if available, but otherwise defaults back to the auto-generated name + """ return self.customName if self.customName is not None else self.default_name + @name.setter + def name(self, new_name) -> None: + self.set_name(new_name) + def __str__(self) -> str: return self.name def __repr__(self) -> str: return str(self) - def streamline(self) -> "ParserElement": + def streamline(self) -> ParserElement: self.streamlined = True self._defaultName = None return self - def recurse(self) -> List["ParserElement"]: + def recurse(self) -> list[ParserElement]: return [] def _checkRecursion(self, parseElementList): @@ -1931,11 +2203,15 @@ def _checkRecursion(self, parseElementList): def validate(self, validateTrace=None) -> None: """ + .. deprecated:: 3.0.0 + Do not use to check for left recursion. + Check defined expressions for valid structure, check for infinite recursive definitions. + """ warnings.warn( "ParserElement.validate() is deprecated, and should not be used to check for left recursion", - DeprecationWarning, + PyparsingDeprecationWarning, stacklevel=2, ) self._checkRecursion([]) @@ -1945,15 +2221,16 @@ def parse_file( file_or_filename: Union[str, Path, TextIO], encoding: str = "utf-8", parse_all: bool = False, - *, - parseAll: bool = False, + **kwargs, ) -> ParseResults: """ Execute the parse expression on the given file or filename. If a filename is specified (instead of a file object), the entire file is opened, read, and closed before parsing. """ - parseAll = parseAll or parse_all + parseAll: bool = deprecate_argument(kwargs, "parseAll", False) + + parse_all = parse_all or parseAll try: file_or_filename = typing.cast(TextIO, file_or_filename) file_contents = file_or_filename.read() @@ -1962,7 +2239,7 @@ def parse_file( with open(file_or_filename, "r", encoding=encoding) as f: file_contents = f.read() try: - return self.parse_string(file_contents, parseAll) + return self.parse_string(file_contents, parse_all) except ParseBaseException as exc: if ParserElement.verbose_stacktrace: raise @@ -1982,39 +2259,42 @@ def __eq__(self, other): def __hash__(self): return id(self) - def matches( - self, test_string: str, parse_all: bool = True, *, parseAll: bool = True - ) -> bool: + def matches(self, test_string: str, parse_all: bool = True, **kwargs) -> bool: """ Method for quick testing of a parser against a test string. Good for simple inline microtests of sub expressions while building up larger parser. - Parameters: + :param test_string: to test against this expression for a match + :param parse_all: flag to pass to :meth:`parse_string` when running tests - - ``test_string`` - to test against this expression for a match - - ``parse_all`` - (default= ``True``) - flag to pass to :class:`parse_string` when running tests + Example: - Example:: + .. doctest:: - expr = Word(nums) - assert expr.matches("100") + >>> expr = Word(nums) + >>> expr.matches("100") + True """ - parseAll = parseAll and parse_all + parseAll: bool = deprecate_argument(kwargs, "parseAll", True) + + parse_all = parse_all and parseAll try: - self.parse_string(str(test_string), parse_all=parseAll) + self.parse_string(str(test_string), parse_all=parse_all) return True except ParseBaseException: return False def run_tests( self, - tests: Union[str, List[str]], + tests: Union[str, list[str]], parse_all: bool = True, - comment: typing.Optional[Union["ParserElement", str]] = "#", + comment: typing.Optional[Union[ParserElement, str]] = "#", full_dump: bool = True, print_results: bool = True, failure_tests: bool = False, - post_parse: typing.Optional[Callable[[str, ParseResults], str]] = None, + post_parse: typing.Optional[ + Callable[[str, ParseResults], typing.Optional[str]] + ] = None, file: typing.Optional[TextIO] = None, with_line_numbers: bool = False, *, @@ -2022,8 +2302,10 @@ def run_tests( fullDump: bool = True, printResults: bool = True, failureTests: bool = False, - postParse: typing.Optional[Callable[[str, ParseResults], str]] = None, - ) -> Tuple[bool, List[Tuple[str, Union[ParseResults, Exception]]]]: + postParse: typing.Optional[ + Callable[[str, ParseResults], typing.Optional[str]] + ] = None, + ) -> tuple[bool, list[tuple[str, Union[ParseResults, Exception]]]]: """ Execute the parse expression on a series of test strings, showing each test, the parsed results or where the parse failed. Quick and easy way to @@ -2049,7 +2331,9 @@ def run_tests( (or failed if ``failure_tests`` is True), and the results contain a list of lines of each test's output - Example:: + Passing example: + + .. testcode:: number_expr = pyparsing_common.number.copy() @@ -2062,20 +2346,16 @@ def run_tests( 6.02e23 # integer with scientific notation 1e-12 + # negative decimal number without leading digit + -.100 ''') print("Success" if result[0] else "Failed!") - result = number_expr.run_tests(''' - # stray character - 100Z - # missing leading digit before '.' - -.100 - # too many '.' - 3.14.159 - ''', failure_tests=True) - print("Success" if result[0] else "Failed!") + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE - prints:: # unsigned integer 100 @@ -2093,30 +2373,59 @@ def run_tests( 1e-12 [1e-12] + # negative decimal number without leading digit + -.100 + [-0.1] Success + Failure-test example: + + .. testcode:: + + result = number_expr.run_tests(''' + # stray character + 100Z + # too many '.' + 3.14.159 + ''', failure_tests=True) + print("Success" if result[0] else "Failed!") + + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + # stray character + 100Z 100Z ^ - FAIL: Expected end of text (at char 3), (line:1, col:4) - - # missing leading digit before '.' - -.100 - ^ - FAIL: Expected {real number with scientific notation | real number | signed integer} (at char 0), (line:1, col:1) + ParseException: Expected end of text, found 'Z' ... # too many '.' + 3.14.159 3.14.159 ^ - FAIL: Expected end of text (at char 4), (line:1, col:5) - + ParseException: Expected end of text, found '.' ... + FAIL: Expected end of text, found '.' ... Success Each test string must be on a single line. If you want to test a string that spans multiple - lines, create a test like this:: + lines, create a test like this: + .. testcode:: + + expr = Word(alphanums)[1,...] expr.run_tests(r"this is a test\\n of strings that spans \\n 3 lines") + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + :hide: + + + this is a test\\n of strings that spans \\n 3 lines + ['this', 'is', 'a', 'test', 'of', 'strings', 'that', 'spans', '3', 'lines'] + (Note that this is a raw string literal, you must include the leading ``'r'``.) """ from .testing import pyparsing_test @@ -2141,8 +2450,8 @@ def run_tests( print_ = file.write result: Union[ParseResults, Exception] - allResults: List[Tuple[str, Union[ParseResults, Exception]]] = [] - comments: List[str] = [] + allResults: list[tuple[str, Union[ParseResults, Exception]]] = [] + comments: list[str] = [] success = True NL = Literal(r"\n").add_parse_action(replace_with("\n")).ignore(quoted_string) BOM = "\ufeff" @@ -2159,11 +2468,11 @@ def run_tests( f"{nlstr}{nlstr.join(comments) if comments else ''}", pyparsing_test.with_line_numbers(t) if with_line_numbers else t, ] - comments = [] + comments.clear() try: # convert newline marks to actual newlines, and strip leading BOM if present t = NL.transform_string(t.lstrip(BOM)) - result = self.parse_string(t, parse_all=parseAll) + result = self.parse_string(t, parse_all=parse_all) except ParseBaseException as pe: fatal = "(FATAL) " if isinstance(pe, ParseFatalException) else "" out.append(pe.explain()) @@ -2173,7 +2482,18 @@ def run_tests( success = success and failureTests result = pe except Exception as exc: - out.append(f"FAIL-EXCEPTION: {type(exc).__name__}: {exc}") + tag = "FAIL-EXCEPTION" + + # see if this exception was raised in a parse action + tb = exc.__traceback__ + it = iter(traceback.walk_tb(tb)) + for f, line in it: + if (f.f_code.co_filename, line) == pa_call_line_synth: + next_f = next(it)[0] + tag += f" (raised in parse action {next_f.f_code.co_name!r})" + break + + out.append(f"{tag}: {type(exc).__name__}: {exc}") if ParserElement.verbose_stacktrace: out.extend(traceback.format_tb(exc.__traceback__)) success = success and failureTests @@ -2213,6 +2533,7 @@ def create_diagram( show_results_names: bool = False, show_groups: bool = False, embed: bool = False, + show_hidden: bool = False, **kwargs, ) -> None: """ @@ -2227,6 +2548,7 @@ def create_diagram( - ``show_results_names`` - bool flag whether diagram should show annotations for defined results names - ``show_groups`` - bool flag whether groups should be highlighted with an unlabeled surrounding box + - ``show_hidden`` - bool flag to show diagram elements for internal elements that are usually hidden - ``embed`` - bool flag whether generated HTML should omit , , and tags to embed the resulting HTML in an enclosing HTML source - ``head`` - str containing additional HTML to insert into the section of the generated code; @@ -2236,6 +2558,9 @@ def create_diagram( Additional diagram-formatting keyword arguments can also be included; see railroad.Diagram class. + + .. versionchanged:: 3.1.0 + ``embed`` argument added. """ try: @@ -2252,6 +2577,7 @@ def create_diagram( vertical=vertical, show_results_names=show_results_names, show_groups=show_groups, + show_hidden=show_hidden, diagram_kwargs=kwargs, ) if not isinstance(output_html, (str, Path)): @@ -2264,10 +2590,15 @@ def create_diagram( # Compatibility synonyms # fmt: off - inlineLiteralsUsing = replaced_by_pep8("inlineLiteralsUsing", inline_literals_using) - setDefaultWhitespaceChars = replaced_by_pep8( + inlineLiteralsUsing = staticmethod(replaced_by_pep8("inlineLiteralsUsing", inline_literals_using)) + setDefaultWhitespaceChars = staticmethod(replaced_by_pep8( "setDefaultWhitespaceChars", set_default_whitespace_chars - ) + )) + disableMemoization = staticmethod(replaced_by_pep8("disableMemoization", disable_memoization)) + enableLeftRecursion = staticmethod(replaced_by_pep8("enableLeftRecursion", enable_left_recursion)) + enablePackrat = staticmethod(replaced_by_pep8("enablePackrat", enable_packrat)) + resetCache = staticmethod(replaced_by_pep8("resetCache", reset_cache)) + setResultsName = replaced_by_pep8("setResultsName", set_results_name) setBreak = replaced_by_pep8("setBreak", set_break) setParseAction = replaced_by_pep8("setParseAction", set_parse_action) @@ -2275,8 +2606,6 @@ def create_diagram( addCondition = replaced_by_pep8("addCondition", add_condition) setFailAction = replaced_by_pep8("setFailAction", set_fail_action) tryParse = replaced_by_pep8("tryParse", try_parse) - enableLeftRecursion = replaced_by_pep8("enableLeftRecursion", enable_left_recursion) - enablePackrat = replaced_by_pep8("enablePackrat", enable_packrat) parseString = replaced_by_pep8("parseString", parse_string) scanString = replaced_by_pep8("scanString", scan_string) transformString = replaced_by_pep8("transformString", transform_string) @@ -2290,8 +2619,7 @@ def create_diagram( setName = replaced_by_pep8("setName", set_name) parseFile = replaced_by_pep8("parseFile", parse_file) runTests = replaced_by_pep8("runTests", run_tests) - canParseNext = can_parse_next - resetCache = reset_cache + canParseNext = replaced_by_pep8("canParseNext", can_parse_next) defaultName = default_name # fmt: on @@ -2299,7 +2627,7 @@ def create_diagram( class _PendingSkip(ParserElement): # internal placeholder class to hold a place were '...' is added to a parser element, # once another ParserElement is added, this placeholder will be replaced with a SkipTo - def __init__(self, expr: ParserElement, must_skip: bool = False): + def __init__(self, expr: ParserElement, must_skip: bool = False) -> None: super().__init__() self.anchor = expr self.must_skip = must_skip @@ -2307,7 +2635,7 @@ def __init__(self, expr: ParserElement, must_skip: bool = False): def _generateDefaultName(self) -> str: return str(self.anchor + Empty()).replace("Empty", "...") - def __add__(self, other) -> "ParserElement": + def __add__(self, other) -> ParserElement: skipper = SkipTo(other).set_name("...")("_skipped*") if self.must_skip: @@ -2331,7 +2659,7 @@ def show_skip(t): def __repr__(self): return self.defaultName - def parseImpl(self, *args): + def parseImpl(self, *args) -> ParseImplReturnType: raise Exception( "use of `...` expression without following SkipTo target expression" ) @@ -2342,7 +2670,7 @@ class Token(ParserElement): matching patterns. """ - def __init__(self): + def __init__(self) -> None: super().__init__(savelist=False) def _generateDefaultName(self) -> str: @@ -2354,13 +2682,13 @@ class NoMatch(Token): A token that will never match. """ - def __init__(self): + def __init__(self) -> None: super().__init__() - self.mayReturnEmpty = True + self._may_return_empty = True self.mayIndexError = False self.errmsg = "Unmatchable token" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: raise ParseException(instring, loc, self.errmsg, self) @@ -2368,11 +2696,17 @@ class Literal(Token): """ Token to exactly match a specified string. - Example:: + Example: - Literal('abc').parse_string('abc') # -> ['abc'] - Literal('abc').parse_string('abcdef') # -> ['abc'] - Literal('abc').parse_string('ab') # -> Exception: Expected "abc" + .. doctest:: + + >>> Literal('abc').parse_string('abc') + ParseResults(['abc'], {}) + >>> Literal('abc').parse_string('abcdef') + ParseResults(['abc'], {}) + >>> Literal('abc').parse_string('ab') + Traceback (most recent call last): + ParseException: Expected 'abc', found 'ab' (at char 0), (line: 1, col: 1) For case-insensitive matching, use :class:`CaselessLiteral`. @@ -2380,9 +2714,11 @@ class Literal(Token): use :class:`Keyword` or :class:`CaselessKeyword`. """ - def __new__(cls, match_string: str = "", *, matchString: str = ""): + def __new__(cls, match_string: str = "", **kwargs): # Performance tuning: select a subclass with optimized parseImpl if cls is Literal: + matchString: str = deprecate_argument(kwargs, "matchString", "") + match_string = matchString or match_string if not match_string: return super().__new__(Empty) @@ -2396,20 +2732,22 @@ def __new__(cls, match_string: str = "", *, matchString: str = ""): def __getnewargs__(self): return (self.match,) - def __init__(self, match_string: str = "", *, matchString: str = ""): + def __init__(self, match_string: str = "", **kwargs) -> None: + matchString: str = deprecate_argument(kwargs, "matchString", "") + super().__init__() match_string = matchString or match_string self.match = match_string self.matchLen = len(match_string) self.firstMatchChar = match_string[:1] self.errmsg = f"Expected {self.name}" - self.mayReturnEmpty = False + self._may_return_empty = False self.mayIndexError = False def _generateDefaultName(self) -> str: return repr(self.match) - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if instring[loc] == self.firstMatchChar and instring.startswith( self.match, loc ): @@ -2422,20 +2760,20 @@ class Empty(Literal): An empty token, will always match. """ - def __init__(self, match_string="", *, matchString=""): + def __init__(self, match_string="", *, matchString="") -> None: super().__init__("") - self.mayReturnEmpty = True + self._may_return_empty = True self.mayIndexError = False def _generateDefaultName(self) -> str: return "Empty" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: return loc, [] class _SingleCharLiteral(Literal): - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if instring[loc] == self.firstMatchChar: return loc + 1, self.match raise ParseException(instring, loc, self.errmsg, self) @@ -2463,10 +2801,25 @@ class Keyword(Token): "$" - ``caseless`` allows case-insensitive matching, default is ``False``. - Example:: + Example: + + .. doctest:: + :options: +NORMALIZE_WHITESPACE + + >>> Keyword("start").parse_string("start") + ParseResults(['start'], {}) + >>> Keyword("start").parse_string("starting") + Traceback (most recent call last): + ParseException: Expected Keyword 'start', keyword was immediately + followed by keyword character, found 'ing' (at char 5), (line:1, col:6) - Keyword("start").parse_string("start") # -> ['start'] - Keyword("start").parse_string("starting") # -> Exception + .. doctest:: + :options: +NORMALIZE_WHITESPACE + + >>> Keyword("start").parse_string("starting").debug() + Traceback (most recent call last): + ParseException: Expected Keyword "start", keyword was immediately + followed by keyword character, found 'ing' ... For case-insensitive matching, use :class:`CaselessKeyword`. """ @@ -2478,10 +2831,11 @@ def __init__( match_string: str = "", ident_chars: typing.Optional[str] = None, caseless: bool = False, - *, - matchString: str = "", - identChars: typing.Optional[str] = None, - ): + **kwargs, + ) -> None: + matchString = deprecate_argument(kwargs, "matchString", "") + identChars = deprecate_argument(kwargs, "identChars", None) + super().__init__() identChars = identChars or ident_chars if identChars is None: @@ -2489,24 +2843,33 @@ def __init__( match_string = matchString or match_string self.match = match_string self.matchLen = len(match_string) - try: - self.firstMatchChar = match_string[0] - except IndexError: + self.firstMatchChar = match_string[:1] + if not self.firstMatchChar: raise ValueError("null string passed to Keyword; use Empty() instead") self.errmsg = f"Expected {type(self).__name__} {self.name}" - self.mayReturnEmpty = False + self._may_return_empty = False self.mayIndexError = False self.caseless = caseless if caseless: self.caselessmatch = match_string.upper() identChars = identChars.upper() - self.identChars = set(identChars) + self.ident_chars = set(identChars) + + @property + def identChars(self) -> set[str]: + """ + .. deprecated:: 3.3.0 + use ident_chars instead. + + Property returning the characters being used as keyword characters for this expression. + """ + return self.ident_chars def _generateDefaultName(self) -> str: return repr(self.match) - def parseImpl(self, instring, loc, doActions=True): - errmsg = self.errmsg + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: + errmsg = self.errmsg or "" errloc = loc if self.caseless: if instring[loc : loc + self.matchLen].upper() == self.caselessmatch: @@ -2556,7 +2919,10 @@ def set_default_keyword_chars(chars) -> None: """ Keyword.DEFAULT_KEYWORD_CHARS = chars - setDefaultKeywordChars = set_default_keyword_chars + # Compatibility synonyms + setDefaultKeywordChars = staticmethod( + replaced_by_pep8("setDefaultKeywordChars", set_default_keyword_chars) + ) class CaselessLiteral(Literal): @@ -2565,22 +2931,26 @@ class CaselessLiteral(Literal): Note: the matched results will always be in the case of the given match string, NOT the case of the input text. - Example:: + Example: + + .. doctest:: - CaselessLiteral("CMD")[1, ...].parse_string("cmd CMD Cmd10") - # -> ['CMD', 'CMD', 'CMD'] + >>> CaselessLiteral("CMD")[1, ...].parse_string("cmd CMD Cmd10") + ParseResults(['CMD', 'CMD', 'CMD'], {}) (Contrast with example for :class:`CaselessKeyword`.) """ - def __init__(self, match_string: str = "", *, matchString: str = ""): + def __init__(self, match_string: str = "", **kwargs) -> None: + matchString: str = deprecate_argument(kwargs, "matchString", "") + match_string = matchString or match_string super().__init__(match_string.upper()) # Preserve the defining literal. self.returnString = match_string self.errmsg = f"Expected {self.name}" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if instring[loc : loc + self.matchLen].upper() == self.match: return loc + self.matchLen, self.returnString raise ParseException(instring, loc, self.errmsg, self) @@ -2590,22 +2960,24 @@ class CaselessKeyword(Keyword): """ Caseless version of :class:`Keyword`. - Example:: + Example: - CaselessKeyword("CMD")[1, ...].parse_string("cmd CMD Cmd10") - # -> ['CMD', 'CMD'] + .. doctest:: + + >>> CaselessKeyword("CMD")[1, ...].parse_string("cmd CMD Cmd10") + ParseResults(['CMD', 'CMD'], {}) (Contrast with example for :class:`CaselessLiteral`.) """ def __init__( - self, - match_string: str = "", - ident_chars: typing.Optional[str] = None, - *, - matchString: str = "", - identChars: typing.Optional[str] = None, - ): + self, match_string: str = "", ident_chars: typing.Optional[str] = None, **kwargs + ) -> None: + matchString: str = deprecate_argument(kwargs, "matchString", "") + identChars: typing.Optional[str] = deprecate_argument( + kwargs, "identChars", None + ) + identChars = identChars or ident_chars match_string = matchString or match_string super().__init__(match_string, identChars, caseless=True) @@ -2632,18 +3004,31 @@ class CloseMatch(Token): If ``mismatches`` is an empty list, then the match was an exact match. - Example:: + Example: + + .. doctest:: + :options: +NORMALIZE_WHITESPACE - patt = CloseMatch("ATCATCGAATGGA") - patt.parse_string("ATCATCGAAXGGA") # -> (['ATCATCGAAXGGA'], {'mismatches': [[9]], 'original': ['ATCATCGAATGGA']}) - patt.parse_string("ATCAXCGAAXGGA") # -> Exception: Expected 'ATCATCGAATGGA' (with up to 1 mismatches) (at char 0), (line:1, col:1) + >>> patt = CloseMatch("ATCATCGAATGGA") + >>> patt.parse_string("ATCATCGAAXGGA") + ParseResults(['ATCATCGAAXGGA'], + {'original': 'ATCATCGAATGGA', 'mismatches': [9]}) + + >>> patt.parse_string("ATCAXCGAAXGGA") + Traceback (most recent call last): + ParseException: Expected 'ATCATCGAATGGA' (with up to 1 mismatches), + found 'ATCAXCGAAXGGA' (at char 0), (line:1, col:1) # exact match - patt.parse_string("ATCATCGAATGGA") # -> (['ATCATCGAATGGA'], {'mismatches': [[]], 'original': ['ATCATCGAATGGA']}) + >>> patt.parse_string("ATCATCGAATGGA") + ParseResults(['ATCATCGAATGGA'], + {'original': 'ATCATCGAATGGA', 'mismatches': []}) # close match allowing up to 2 mismatches - patt = CloseMatch("ATCATCGAATGGA", max_mismatches=2) - patt.parse_string("ATCAXCGAAXGGA") # -> (['ATCAXCGAAXGGA'], {'mismatches': [[4, 9]], 'original': ['ATCATCGAATGGA']}) + >>> patt = CloseMatch("ATCATCGAATGGA", max_mismatches=2) + >>> patt.parse_string("ATCAXCGAAXGGA") + ParseResults(['ATCAXCGAAXGGA'], + {'original': 'ATCATCGAATGGA', 'mismatches': [4, 9]}) """ def __init__( @@ -2651,9 +3036,11 @@ def __init__( match_string: str, max_mismatches: typing.Optional[int] = None, *, - maxMismatches: int = 1, caseless=False, - ): + **kwargs, + ) -> None: + maxMismatches: int = deprecate_argument(kwargs, "maxMismatches", 1) + maxMismatches = max_mismatches if max_mismatches is not None else maxMismatches super().__init__() self.match_string = match_string @@ -2661,12 +3048,12 @@ def __init__( self.errmsg = f"Expected {self.match_string!r} (with up to {self.maxMismatches} mismatches)" self.caseless = caseless self.mayIndexError = False - self.mayReturnEmpty = False + self._may_return_empty = False def _generateDefaultName(self) -> str: return f"{type(self).__name__}:{self.match_string!r}" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: start = loc instrlen = len(instring) maxloc = start + len(self.match_string) @@ -2734,23 +3121,28 @@ class Word(Token): pyparsing includes helper strings for building Words: - - :class:`alphas` - - :class:`nums` - - :class:`alphanums` - - :class:`hexnums` - - :class:`alphas8bit` (alphabetic characters in ASCII range 128-255 + - :attr:`alphas` + - :attr:`nums` + - :attr:`alphanums` + - :attr:`hexnums` + - :attr:`alphas8bit` (alphabetic characters in ASCII range 128-255 - accented, tilded, umlauted, etc.) - - :class:`punc8bit` (non-alphabetic characters in ASCII range + - :attr:`punc8bit` (non-alphabetic characters in ASCII range 128-255 - currency, symbols, superscripts, diacriticals, etc.) - - :class:`printables` (any non-whitespace character) + - :attr:`printables` (any non-whitespace character) ``alphas``, ``nums``, and ``printables`` are also defined in several - Unicode sets - see :class:`pyparsing_unicode``. + Unicode sets - see :class:`pyparsing_unicode`. - Example:: + Example: + + .. testcode:: # a word composed of digits - integer = Word(nums) # equivalent to Word("0123456789") or Word(srange("0-9")) + integer = Word(nums) + # Two equivalent alternate forms: + Word("0123456789") + Word(srange("[0-9]")) # a word with a leading capital, and zero or more lowercase capitalized_word = Word(alphas.upper(), alphas.lower()) @@ -2758,11 +3150,18 @@ class Word(Token): # hostnames are alphanumeric, with leading alpha, and '-' hostname = Word(alphas, alphanums + '-') - # roman numeral (not a strict parser, accepts invalid mix of characters) + # roman numeral + # (not a strict parser, accepts invalid mix of characters) roman = Word("IVXLCDM") # any string of non-whitespace characters, except for ',' csv_value = Word(printables, exclude_chars=",") + + :raises ValueError: If ``min`` and ``max`` are both specified + and the test ``min <= max`` fails. + + .. versionchanged:: 3.1.0 + Raises :exc:`ValueError` if ``min`` > ``max``. """ def __init__( @@ -2774,12 +3173,15 @@ def __init__( exact: int = 0, as_keyword: bool = False, exclude_chars: typing.Optional[str] = None, - *, - initChars: typing.Optional[str] = None, - bodyChars: typing.Optional[str] = None, - asKeyword: bool = False, - excludeChars: typing.Optional[str] = None, - ): + **kwargs, + ) -> None: + initChars: typing.Optional[str] = deprecate_argument(kwargs, "initChars", None) + bodyChars: typing.Optional[str] = deprecate_argument(kwargs, "bodyChars", None) + asKeyword: bool = deprecate_argument(kwargs, "asKeyword", False) + excludeChars: typing.Optional[str] = deprecate_argument( + kwargs, "excludeChars", None + ) + initChars = initChars or init_chars bodyChars = bodyChars or body_chars asKeyword = asKeyword or as_keyword @@ -2796,7 +3198,7 @@ def __init__( initChars_set -= excludeChars_set if bodyChars: bodyChars = "".join(set(bodyChars) - excludeChars_set) - self.initChars = initChars_set + self.init_chars = initChars_set self.initCharsOrig = "".join(sorted(initChars_set)) if bodyChars: @@ -2881,7 +3283,31 @@ def __init__( self.re = None # type: ignore[assignment] else: self.re_match = self.re.match - self.parseImpl = self.parseImpl_regex # type: ignore[assignment] + self.parseImpl = self.parseImpl_regex # type: ignore[method-assign] + + @property + def initChars(self) -> set[str]: + """ + .. deprecated:: 3.3.0 + use `init_chars` instead. + + Property returning the initial chars to be used when matching this + Word expression. If no body chars were specified, the initial characters + will also be the body characters. + """ + return set(self.init_chars) + + def copy(self) -> Word: + """ + Returns a copy of this expression. + + Generally only used internally by pyparsing. + """ + ret: Word = cast(Word, super().copy()) + if hasattr(self, "re_match"): + ret.re_match = self.re_match + ret.parseImpl = ret.parseImpl_regex # type: ignore[method-assign] + return ret def _generateDefaultName(self) -> str: def charsAsStr(s): @@ -2911,42 +3337,42 @@ def charsAsStr(s): return base + f"{{{self.minLen},{self.maxLen}}}" return base - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if instring[loc] not in self.initChars: raise ParseException(instring, loc, self.errmsg, self) start = loc loc += 1 instrlen = len(instring) - bodychars = self.bodyChars + body_chars: set[str] = self.bodyChars maxloc = start + self.maxLen maxloc = min(maxloc, instrlen) - while loc < maxloc and instring[loc] in bodychars: + while loc < maxloc and instring[loc] in body_chars: loc += 1 - throwException = False + throw_exception = False if loc - start < self.minLen: - throwException = True - elif self.maxSpecified and loc < instrlen and instring[loc] in bodychars: - throwException = True + throw_exception = True + elif self.maxSpecified and loc < instrlen and instring[loc] in body_chars: + throw_exception = True elif self.asKeyword and ( - (start > 0 and instring[start - 1] in bodychars) - or (loc < instrlen and instring[loc] in bodychars) + (start > 0 and instring[start - 1] in body_chars) + or (loc < instrlen and instring[loc] in body_chars) ): - throwException = True + throw_exception = True - if throwException: + if throw_exception: raise ParseException(instring, loc, self.errmsg, self) return loc, instring[start:loc] - def parseImpl_regex(self, instring, loc, doActions=True): + def parseImpl_regex(self, instring, loc, do_actions=True) -> ParseImplReturnType: result = self.re_match(instring, loc) if not result: raise ParseException(instring, loc, self.errmsg, self) loc = result.end() - return loc, result.group() + return loc, result[0] class Char(Word): @@ -2960,10 +3386,13 @@ def __init__( charset: str, as_keyword: bool = False, exclude_chars: typing.Optional[str] = None, - *, - asKeyword: bool = False, - excludeChars: typing.Optional[str] = None, - ): + **kwargs, + ) -> None: + asKeyword: bool = deprecate_argument(kwargs, "asKeyword", False) + excludeChars: typing.Optional[str] = deprecate_argument( + kwargs, "excludeChars", None + ) + asKeyword = asKeyword or as_keyword excludeChars = excludeChars or exclude_chars super().__init__( @@ -2982,7 +3411,14 @@ class Regex(Token): (such as the ``regex`` module), you can do so by building your ``Regex`` object with a compiled RE that was compiled using ``regex``. - Example:: + The parameters ``pattern`` and ``flags`` are passed + to the ``re.compile()`` function as-is. See the Python + `re module `_ module for an + explanation of the acceptable patterns and flags. + + Example: + + .. testcode:: realnum = Regex(r"[+-]?\d+\.\d*") # ref: https://stackoverflow.com/questions/267399/how-do-you-match-only-valid-roman-numerals-with-a-regular-expression @@ -2991,9 +3427,10 @@ class Regex(Token): # named fields in a regex will be returned as named results date = Regex(r'(?P\d{4})-(?P\d\d?)-(?P\d\d?)') - # the Regex class will accept re's compiled using the regex module - import regex - parser = pp.Regex(regex.compile(r'[0-9]')) + # the Regex class will accept regular expressions compiled using the + # re module + import re + parser = pp.Regex(re.compile(r'[0-9]')) """ def __init__( @@ -3002,16 +3439,12 @@ def __init__( flags: Union[re.RegexFlag, int] = 0, as_group_list: bool = False, as_match: bool = False, - *, - asGroupList: bool = False, - asMatch: bool = False, - ): - """The parameters ``pattern`` and ``flags`` are passed - to the ``re.compile()`` function as-is. See the Python - `re module `_ module for an - explanation of the acceptable patterns and flags. - """ + **kwargs, + ) -> None: super().__init__() + asGroupList: bool = deprecate_argument(kwargs, "asGroupList", False) + asMatch: bool = deprecate_argument(kwargs, "asMatch", False) + asGroupList = asGroupList or as_group_list asMatch = asMatch or as_match @@ -3020,56 +3453,110 @@ def __init__( raise ValueError("null string passed to Regex; use Empty() instead") self._re = None + self._may_return_empty = None # type: ignore [assignment] self.reString = self.pattern = pattern - self.flags = flags elif hasattr(pattern, "pattern") and hasattr(pattern, "match"): self._re = pattern + self._may_return_empty = None # type: ignore [assignment] self.pattern = self.reString = pattern.pattern - self.flags = flags + + elif callable(pattern): + # defer creating this pattern until we really need it + self.pattern = pattern + self._may_return_empty = None # type: ignore [assignment] + self._re = None else: raise TypeError( - "Regex may only be constructed with a string or a compiled RE object" + "Regex may only be constructed with a string or a compiled RE object," + " or a callable that takes no arguments and returns a string or a" + " compiled RE object" ) + self.flags = flags self.errmsg = f"Expected {self.name}" self.mayIndexError = False self.asGroupList = asGroupList self.asMatch = asMatch if self.asGroupList: - self.parseImpl = self.parseImplAsGroupList # type: ignore [assignment] + self.parseImpl = self.parseImplAsGroupList # type: ignore [method-assign] + if self.asMatch: + self.parseImpl = self.parseImplAsMatch # type: ignore [method-assign] + + def copy(self) -> Regex: + """ + Returns a copy of this expression. + + Generally only used internally by pyparsing. + """ + ret: Regex = cast(Regex, super().copy()) + if self.asGroupList: + ret.parseImpl = ret.parseImplAsGroupList # type: ignore [method-assign] if self.asMatch: - self.parseImpl = self.parseImplAsMatch # type: ignore [assignment] + ret.parseImpl = ret.parseImplAsMatch # type: ignore [method-assign] + return ret @cached_property - def re(self): + def re(self) -> re.Pattern: + """ + Property returning the compiled regular expression for this Regex. + + Generally only used internally by pyparsing. + """ if self._re: return self._re + if callable(self.pattern): + # replace self.pattern with the string returned by calling self.pattern() + self.pattern = cast(Callable[[], str], self.pattern)() + + # see if we got a compiled RE back instead of a str - if so, we're done + if hasattr(self.pattern, "pattern") and hasattr(self.pattern, "match"): + self._re = cast(re.Pattern[str], self.pattern) + self.pattern = self.reString = self._re.pattern + return self._re + try: - return re.compile(self.pattern, self.flags) + self._re = re.compile(self.pattern, self.flags) except re.error: raise ValueError(f"invalid pattern ({self.pattern!r}) passed to Regex") + else: + self._may_return_empty = self.re.match("", pos=0) is not None + return self._re @cached_property - def re_match(self): + def re_match(self) -> Callable[[str, int], Any]: return self.re.match - @cached_property + @property def mayReturnEmpty(self): - return self.re_match("") is not None + if self._may_return_empty is None: + # force compile of regex pattern, to set may_return_empty flag + self.re # noqa + return self._may_return_empty + + @mayReturnEmpty.setter + def mayReturnEmpty(self, value): + self._may_return_empty = value def _generateDefaultName(self) -> str: - return "Re:({})".format(repr(self.pattern).replace("\\\\", "\\")) + unescaped = repr(self.pattern).replace("\\\\", "\\") + return f"Re:({unescaped})" + + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: + # explicit check for matching past the length of the string; + # this is done because the re module will not complain about + # a match with `pos > len(instring)`, it will just return "" + if loc > len(instring) and self.mayReturnEmpty: + raise ParseException(instring, loc, self.errmsg, self) - def parseImpl(self, instring, loc, doActions=True): result = self.re_match(instring, loc) if not result: raise ParseException(instring, loc, self.errmsg, self) loc = result.end() - ret = ParseResults(result.group()) + ret = ParseResults(result[0]) d = result.groupdict() for k, v in d.items(): @@ -3077,7 +3564,10 @@ def parseImpl(self, instring, loc, doActions=True): return loc, ret - def parseImplAsGroupList(self, instring, loc, doActions=True): + def parseImplAsGroupList(self, instring, loc, do_actions=True): + if loc > len(instring) and self.mayReturnEmpty: + raise ParseException(instring, loc, self.errmsg, self) + result = self.re_match(instring, loc) if not result: raise ParseException(instring, loc, self.errmsg, self) @@ -3086,7 +3576,10 @@ def parseImplAsGroupList(self, instring, loc, doActions=True): ret = result.groups() return loc, ret - def parseImplAsMatch(self, instring, loc, doActions=True): + def parseImplAsMatch(self, instring, loc, do_actions=True): + if loc > len(instring) and self.mayReturnEmpty: + raise ParseException(instring, loc, self.errmsg, self) + result = self.re_match(instring, loc) if not result: raise ParseException(instring, loc, self.errmsg, self) @@ -3100,11 +3593,16 @@ def sub(self, repl: str) -> ParserElement: Return :class:`Regex` with an attached parse action to transform the parsed result as if called using `re.sub(expr, repl, string) `_. - Example:: + Example: + + .. testcode:: make_html = Regex(r"(\w+):(.*?):").sub(r"<\1>\2") print(make_html.transform_string("h1:main title:")) - # prints "

main title

" + + .. testoutput:: + +

main title

""" if self.asGroupList: raise TypeError("cannot use sub() with Regex(as_group_list=True)") @@ -3151,19 +3649,23 @@ class QuotedString(Token): (``'\t'``, ``'\n'``, etc.) to actual whitespace (default= ``True``) - Example:: + .. caution:: ``convert_whitespace_escapes`` has no effect if + ``unquote_results`` is ``False``. - qs = QuotedString('"') - print(qs.search_string('lsjdf "This is the quote" sldjf')) - complex_qs = QuotedString('{{', end_quote_char='}}') - print(complex_qs.search_string('lsjdf {{This is the "quote"}} sldjf')) - sql_qs = QuotedString('"', esc_quote='""') - print(sql_qs.search_string('lsjdf "This is the quote with ""embedded"" quotes" sldjf')) + Example: - prints:: + .. doctest:: + >>> qs = QuotedString('"') + >>> print(qs.search_string('lsjdf "This is the quote" sldjf')) [['This is the quote']] + >>> complex_qs = QuotedString('{{', end_quote_char='}}') + >>> print(complex_qs.search_string( + ... 'lsjdf {{This is the "quote"}} sldjf')) [['This is the "quote"']] + >>> sql_qs = QuotedString('"', esc_quote='""') + >>> print(sql_qs.search_string( + ... 'lsjdf "This is the quote with ""embedded"" quotes" sldjf')) [['This is the quote with "embedded" quotes']] """ @@ -3178,15 +3680,20 @@ def __init__( unquote_results: bool = True, end_quote_char: typing.Optional[str] = None, convert_whitespace_escapes: bool = True, - *, - quoteChar: str = "", - escChar: typing.Optional[str] = None, - escQuote: typing.Optional[str] = None, - unquoteResults: bool = True, - endQuoteChar: typing.Optional[str] = None, - convertWhitespaceEscapes: bool = True, - ): + **kwargs, + ) -> None: super().__init__() + quoteChar: str = deprecate_argument(kwargs, "quoteChar", "") + escChar: str = deprecate_argument(kwargs, "escChar", None) + escQuote: str = deprecate_argument(kwargs, "escQuote", None) + unquoteResults: bool = deprecate_argument(kwargs, "unquoteResults", True) + endQuoteChar: typing.Optional[str] = deprecate_argument( + kwargs, "endQuoteChar", None + ) + convertWhitespaceEscapes: bool = deprecate_argument( + kwargs, "convertWhitespaceEscapes", True + ) + esc_char = escChar or esc_char esc_quote = escQuote or esc_quote unquote_results = unquoteResults and unquote_results @@ -3223,7 +3730,7 @@ def __init__( # fmt: off # build up re pattern for the content between the quote delimiters - inner_pattern = [] + inner_pattern: list[str] = [] if esc_quote: inner_pattern.append(rf"(?:{re.escape(esc_quote)})") @@ -3245,12 +3752,12 @@ def __init__( self.re_flags |= re.MULTILINE | re.DOTALL inner_pattern.append( rf"(?:[^{_escape_regex_range_chars(self.end_quote_char[0])}" - rf"{(_escape_regex_range_chars(esc_char) if self.has_esc_char else '')}])" + rf"{(_escape_regex_range_chars(self.esc_char) if self.has_esc_char else '')}])" ) else: inner_pattern.append( rf"(?:[^{_escape_regex_range_chars(self.end_quote_char[0])}\n\r" - rf"{(_escape_regex_range_chars(esc_char) if self.has_esc_char else '')}])" + rf"{(_escape_regex_range_chars(self.esc_char) if self.has_esc_char else '')}])" ) self.pattern = "".join( @@ -3267,6 +3774,7 @@ def __init__( if self.convert_whitespace_escapes: self.unquote_scan_re = re.compile( rf"({'|'.join(re.escape(k) for k in self.ws_map)})" + rf"|(\\[0-7]{3}|\\0|\\x[0-9a-fA-F]{2}|\\u[0-9a-fA-F]{4})" rf"|({re.escape(self.esc_char)}.)" rf"|(\n|.)", flags=self.re_flags, @@ -3288,7 +3796,7 @@ def __init__( self.errmsg = f"Expected {self.name}" self.mayIndexError = False - self.mayReturnEmpty = True + self._may_return_empty = True def _generateDefaultName(self) -> str: if self.quote_char == self.end_quote_char and isinstance( @@ -3298,7 +3806,7 @@ def _generateDefaultName(self) -> str: return f"quoted string, starting with {self.quote_char} ending with {self.end_quote_char}" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: # check first character of opening quote to see if that is a match # before doing the more complicated regex match result = ( @@ -3311,7 +3819,7 @@ def parseImpl(self, instring, loc, doActions=True): # get ending loc and matched string from regex matching result loc = result.end() - ret = result.group() + ret = result[0] if self.unquote_results: # strip off quotes @@ -3325,19 +3833,22 @@ def parseImpl(self, instring, loc, doActions=True): # regex matches (only 1 group will match at any given time) ret = "".join( # match group 1 matches \t, \n, etc. - self.ws_map[match.group(1)] if match.group(1) - # match group 2 matches escaped characters - else match.group(2)[-1] if match.group(2) - # match group 3 matches any character - else match.group(3) + self.ws_map[g] if (g := match[1]) + # match group 2 matches escaped octal, null, hex, and Unicode + # sequences + else _convert_escaped_numerics_to_char(g[1:]) if (g := match[2]) + # match group 3 matches escaped characters + else g[-1] if (g := match[3]) + # match group 4 matches any character + else match[4] for match in self.unquote_scan_re.finditer(ret) ) else: ret = "".join( # match group 1 matches escaped characters - match.group(1)[-1] if match.group(1) + g[-1] if (g := match[1]) # match group 2 matches any character - else match.group(2) + else match[2] for match in self.unquote_scan_re.finditer(ret) ) # fmt: on @@ -3359,27 +3870,31 @@ class CharsNotIn(Token): ``max`` and ``exact`` are 0, meaning no maximum or exact length restriction. - Example:: + Example: + + .. testcode:: # define a comma-separated-value as anything that is not a ',' csv_value = CharsNotIn(',') - print(DelimitedList(csv_value).parse_string("dkls,lsdkjf,s12 34,@!#,213")) + print( + DelimitedList(csv_value).parse_string( + "dkls,lsdkjf,s12 34,@!#,213" + ) + ) - prints:: + prints: + + .. testoutput:: ['dkls', 'lsdkjf', 's12 34', '@!#', '213'] """ def __init__( - self, - not_chars: str = "", - min: int = 1, - max: int = 0, - exact: int = 0, - *, - notChars: str = "", - ): + self, not_chars: str = "", min: int = 1, max: int = 0, exact: int = 0, **kwargs + ) -> None: super().__init__() + notChars: str = deprecate_argument(kwargs, "notChars", "") + self.skipWhitespace = False self.notChars = not_chars or notChars self.notCharsSet = set(self.notChars) @@ -3402,7 +3917,7 @@ def __init__( self.minLen = exact self.errmsg = f"Expected {self.name}" - self.mayReturnEmpty = self.minLen == 0 + self._may_return_empty = self.minLen == 0 self.mayIndexError = False def _generateDefaultName(self) -> str: @@ -3412,7 +3927,7 @@ def _generateDefaultName(self) -> str: else: return f"!W:({self.notChars})" - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: notchars = self.notCharsSet if instring[loc] in notchars: raise ParseException(instring, loc, self.errmsg, self) @@ -3445,9 +3960,9 @@ class White(Token): "\n": "", "\r": "", "\f": "", - "\u00A0": "", + "\u00a0": "", "\u1680": "", - "\u180E": "", + "\u180e": "", "\u2000": "", "\u2001": "", "\u2002": "", @@ -3458,14 +3973,16 @@ class White(Token): "\u2007": "", "\u2008": "", "\u2009": "", - "\u200A": "", - "\u200B": "", - "\u202F": "", - "\u205F": "", + "\u200a": "", + "\u200b": "", + "\u202f": "", + "\u205f": "", "\u3000": "", } - def __init__(self, ws: str = " \t\r\n", min: int = 1, max: int = 0, exact: int = 0): + def __init__( + self, ws: str = " \t\r\n", min: int = 1, max: int = 0, exact: int = 0 + ) -> None: super().__init__() self.matchWhite = ws self.set_whitespace_chars( @@ -3473,7 +3990,7 @@ def __init__(self, ws: str = " \t\r\n", min: int = 1, max: int = 0, exact: int = copy_defaults=True, ) # self.leave_whitespace() - self.mayReturnEmpty = True + self._may_return_empty = True self.errmsg = f"Expected {self.name}" self.minLen = min @@ -3490,7 +4007,7 @@ def __init__(self, ws: str = " \t\r\n", min: int = 1, max: int = 0, exact: int = def _generateDefaultName(self) -> str: return "".join(White.whiteStrs[c] for c in self.matchWhite) - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if instring[loc] not in self.matchWhite: raise ParseException(instring, loc, self.errmsg, self) start = loc @@ -3507,9 +4024,9 @@ def parseImpl(self, instring, loc, doActions=True): class PositionToken(Token): - def __init__(self): + def __init__(self) -> None: super().__init__() - self.mayReturnEmpty = True + self._may_return_empty = True self.mayIndexError = False @@ -3518,7 +4035,7 @@ class GoToColumn(PositionToken): tabular report scraping. """ - def __init__(self, colno: int): + def __init__(self, colno: int) -> None: super().__init__() self.col = colno @@ -3538,7 +4055,7 @@ def preParse(self, instring: str, loc: int) -> int: return loc - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: thiscol = col(loc, instring) if thiscol > self.col: raise ParseException(instring, loc, "Text not in expected column", self) @@ -3548,35 +4065,40 @@ def parseImpl(self, instring, loc, doActions=True): class LineStart(PositionToken): - r"""Matches if current position is at the beginning of a line within - the parse string + r"""Matches if current position is at the logical beginning of a line (after skipping whitespace) + within the parse string + + Example: - Example:: + .. testcode:: test = '''\ AAA this line AAA and this line - AAA but not this one - B AAA and definitely not this one + AAA and even this line + B AAA but definitely not this line ''' for t in (LineStart() + 'AAA' + rest_of_line).search_string(test): print(t) - prints:: + prints: + + .. testoutput:: ['AAA', ' this line'] ['AAA', ' and this line'] + ['AAA', ' and even this line'] """ - def __init__(self): + def __init__(self) -> None: super().__init__() self.leave_whitespace() self.orig_whiteChars = set() | self.whiteChars self.whiteChars.discard("\n") self.skipper = Empty().set_whitespace_chars(self.whiteChars) - self.errmsg = "Expected start of line" + self.set_name("start of line") def preParse(self, instring: str, loc: int) -> int: if loc == 0: @@ -3590,7 +4112,7 @@ def preParse(self, instring: str, loc: int) -> int: return ret - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if col(loc, instring) == 1: return loc, [] raise ParseException(instring, loc, self.errmsg, self) @@ -3601,13 +4123,13 @@ class LineEnd(PositionToken): parse string """ - def __init__(self): + def __init__(self) -> None: super().__init__() self.whiteChars.discard("\n") self.set_whitespace_chars(self.whiteChars, copy_defaults=False) - self.errmsg = "Expected end of line" + self.set_name("end of line") - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if loc < len(instring): if instring[loc] == "\n": return loc + 1, "\n" @@ -3624,11 +4146,11 @@ class StringStart(PositionToken): string """ - def __init__(self): + def __init__(self) -> None: super().__init__() - self.errmsg = "Expected start of text" + self.set_name("start of text") - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: # see if entire string up to here is just whitespace and ignoreables if loc != 0 and loc != self.preParse(instring, 0): raise ParseException(instring, loc, self.errmsg, self) @@ -3641,11 +4163,11 @@ class StringEnd(PositionToken): Matches if current position is at the end of the parse string """ - def __init__(self): + def __init__(self) -> None: super().__init__() - self.errmsg = "Expected end of text" + self.set_name("end of text") - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if loc < len(instring): raise ParseException(instring, loc, self.errmsg, self) if loc == len(instring): @@ -3666,13 +4188,15 @@ class WordStart(PositionToken): a line. """ - def __init__(self, word_chars: str = printables, *, wordChars: str = printables): + def __init__(self, word_chars: str = printables, **kwargs) -> None: + wordChars: str = deprecate_argument(kwargs, "wordChars", printables) + wordChars = word_chars if wordChars == printables else wordChars super().__init__() self.wordChars = set(wordChars) - self.errmsg = "Not at the start of a word" + self.set_name("start of a word") - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if loc != 0: if ( instring[loc - 1] in self.wordChars @@ -3691,14 +4215,16 @@ class WordEnd(PositionToken): of a line. """ - def __init__(self, word_chars: str = printables, *, wordChars: str = printables): + def __init__(self, word_chars: str = printables, **kwargs) -> None: + wordChars: str = deprecate_argument(kwargs, "wordChars", printables) + wordChars = word_chars if wordChars == printables else wordChars super().__init__() self.wordChars = set(wordChars) self.skipWhitespace = False - self.errmsg = "Not at the end of a word" + self.set_name("end of a word") - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: instrlen = len(instring) if instrlen > 0 and loc < instrlen: if ( @@ -3709,14 +4235,59 @@ def parseImpl(self, instring, loc, doActions=True): return loc, [] +class Tag(Token): + """ + A meta-element for inserting a named result into the parsed + tokens that may be checked later in a parse action or while + processing the parsed results. Accepts an optional tag value, + defaulting to `True`. + + Example: + + .. doctest:: + + >>> end_punc = "." | ("!" + Tag("enthusiastic")) + >>> greeting = "Hello," + Word(alphas) + end_punc + + >>> result = greeting.parse_string("Hello, World.") + >>> print(result.dump()) + ['Hello,', 'World', '.'] + + >>> result = greeting.parse_string("Hello, World!") + >>> print(result.dump()) + ['Hello,', 'World', '!'] + - enthusiastic: True + + .. versionadded:: 3.1.0 + """ + + def __init__(self, tag_name: str, value: Any = True) -> None: + super().__init__() + self._may_return_empty = True + self.mayIndexError = False + self.leave_whitespace() + self.tag_name = tag_name + self.tag_value = value + self.add_parse_action(self._add_tag) + self.show_in_diagram = False + + def _add_tag(self, tokens: ParseResults): + tokens[self.tag_name] = self.tag_value + + def _generateDefaultName(self) -> str: + return f"{type(self).__name__}:{self.tag_name}={self.tag_value!r}" + + class ParseExpression(ParserElement): """Abstract subclass of ParserElement, for combining and post-processing parsed tokens. """ - def __init__(self, exprs: typing.Iterable[ParserElement], savelist: bool = False): + def __init__( + self, exprs: typing.Iterable[ParserElement], savelist: bool = False + ) -> None: super().__init__(savelist) - self.exprs: List[ParserElement] + self.exprs: list[ParserElement] if isinstance(exprs, _generatorType): exprs = list(exprs) @@ -3740,10 +4311,13 @@ def __init__(self, exprs: typing.Iterable[ParserElement], savelist: bool = False self.exprs = [exprs] self.callPreparse = False - def recurse(self) -> List[ParserElement]: + def recurse(self) -> list[ParserElement]: return self.exprs[:] def append(self, other) -> ParserElement: + """ + Add an expression to the list of expressions related to this ParseExpression instance. + """ self.exprs.append(other) self._defaultName = None return self @@ -3763,7 +4337,7 @@ def leave_whitespace(self, recursive: bool = True) -> ParserElement: def ignore_whitespace(self, recursive: bool = True) -> ParserElement: """ - Extends ``ignore_whitespace`` defined in base class, and also invokes ``leave_whitespace`` on + Extends ``ignore_whitespace`` defined in base class, and also invokes ``ignore_whitespace`` on all contained expressions. """ super().ignore_whitespace(recursive) @@ -3774,6 +4348,11 @@ def ignore_whitespace(self, recursive: bool = True) -> ParserElement: return self def ignore(self, other) -> ParserElement: + """ + Define expression to be ignored (e.g., comments) while doing pattern + matching; may be called repeatedly, to define multiple comment or other + ignorable patterns. + """ if isinstance(other, Suppress): if other not in self.ignoreExprs: super().ignore(other) @@ -3810,7 +4389,7 @@ def streamline(self) -> ParserElement: ): self.exprs = other.exprs[:] + [self.exprs[1]] self._defaultName = None - self.mayReturnEmpty |= other.mayReturnEmpty + self._may_return_empty |= other.mayReturnEmpty self.mayIndexError |= other.mayIndexError other = self.exprs[-1] @@ -3822,7 +4401,7 @@ def streamline(self) -> ParserElement: ): self.exprs = self.exprs[:-1] + other.exprs[:] self._defaultName = None - self.mayReturnEmpty |= other.mayReturnEmpty + self._may_return_empty |= other.mayReturnEmpty self.mayIndexError |= other.mayIndexError self.errmsg = f"Expected {self}" @@ -3832,7 +4411,7 @@ def streamline(self) -> ParserElement: def validate(self, validateTrace=None) -> None: warnings.warn( "ParserElement.validate() is deprecated, and should not be used to check for left recursion", - DeprecationWarning, + PyparsingDeprecationWarning, stacklevel=2, ) tmp = (validateTrace if validateTrace is not None else [])[:] + [self] @@ -3841,18 +4420,23 @@ def validate(self, validateTrace=None) -> None: self._checkRecursion([]) def copy(self) -> ParserElement: + """ + Returns a copy of this expression. + + Generally only used internally by pyparsing. + """ ret = super().copy() ret = typing.cast(ParseExpression, ret) ret.exprs = [e.copy() for e in self.exprs] return ret - def _setResultsName(self, name, listAllMatches=False): + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: if not ( __diag__.warn_ungrouped_named_tokens_in_collection and Diagnostics.warn_ungrouped_named_tokens_in_collection not in self.suppress_warnings_ ): - return super()._setResultsName(name, listAllMatches) + return super()._setResultsName(name, list_all_matches) for e in self.exprs: if ( @@ -3868,10 +4452,10 @@ def _setResultsName(self, name, listAllMatches=False): f" setting results name {name!r} on {type(self).__name__} expression" f" collides with {e.resultsName!r} on contained expression" ) - warnings.warn(warning, stacklevel=3) + warnings.warn(warning, PyparsingDiagnosticWarning, stacklevel=3) break - return super()._setResultsName(name, listAllMatches) + return super()._setResultsName(name, list_all_matches) # Compatibility synonyms # fmt: off @@ -3882,13 +4466,15 @@ def _setResultsName(self, name, listAllMatches=False): class And(ParseExpression): """ - Requires all given :class:`ParseExpression` s to be found in the given order. + Requires all given :class:`ParserElement` s to be found in the given order. Expressions may be separated by whitespace. May be constructed using the ``'+'`` operator. May also be constructed using the ``'-'`` operator, which will suppress backtracking. - Example:: + Example: + + .. testcode:: integer = Word(nums) name_expr = Word(alphas)[1, ...] @@ -3899,7 +4485,7 @@ class And(ParseExpression): """ class _ErrorStop(Empty): - def __init__(self, *args, **kwargs): + def __init__(self, *args, **kwargs) -> None: super().__init__(*args, **kwargs) self.leave_whitespace() @@ -3907,28 +4493,34 @@ def _generateDefaultName(self) -> str: return "-" def __init__( - self, exprs_arg: typing.Iterable[ParserElement], savelist: bool = True - ): - exprs: List[ParserElement] = list(exprs_arg) - if exprs and Ellipsis in exprs: - tmp = [] - for i, expr in enumerate(exprs): - if expr is not Ellipsis: - tmp.append(expr) - continue + self, + exprs_arg: typing.Iterable[Union[ParserElement, str]], + savelist: bool = True, + ) -> None: + # instantiate exprs as a list, converting strs to ParserElements + exprs: list[ParserElement] = [ + self._literalStringClass(e) if isinstance(e, str) else e for e in exprs_arg + ] - if i < len(exprs) - 1: - skipto_arg: ParserElement = typing.cast( - ParseExpression, (Empty() + exprs[i + 1]) - ).exprs[-1] - tmp.append(SkipTo(skipto_arg)("_skipped*")) - continue + # convert any Ellipsis elements to SkipTo + if Ellipsis in exprs: + # Ellipsis cannot be the last element + if exprs[-1] is Ellipsis: raise Exception("cannot construct And with sequence ending in ...") - exprs[:] = tmp + + tmp: list[ParserElement] = [] + for cur_expr, next_expr in zip(exprs, exprs[1:]): + if cur_expr is Ellipsis: + tmp.append(SkipTo(next_expr)("_skipped*")) + else: + tmp.append(cur_expr) + + exprs[:-1] = tmp + super().__init__(exprs, savelist) if self.exprs: - self.mayReturnEmpty = all(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = all(e.mayReturnEmpty for e in self.exprs) if not isinstance(self.exprs[0], White): self.set_whitespace_chars( self.exprs[0].whiteChars, @@ -3938,10 +4530,29 @@ def __init__( else: self.skipWhitespace = False else: - self.mayReturnEmpty = True + self._may_return_empty = True self.callPreparse = True def streamline(self) -> ParserElement: + """ + Collapse `And` expressions like `And(And(And(A, B), C), D)` + to `And(A, B, C, D)`. + + .. doctest:: + + >>> expr = Word("A") + Word("B") + Word("C") + Word("D") + >>> # Using '+' operator creates nested And expression + >>> expr + {{{W:(A) W:(B)} W:(C)} W:(D)} + >>> # streamline simplifies to a single And with multiple expressions + >>> expr.streamline() + {W:(A) W:(B) W:(C) W:(D)} + + Guards against collapsing out expressions that have special features, + such as results names or parse actions. + + Resolves pending Skip commands defined using `...` terms. + """ # collapse any _PendingSkip's if self.exprs and any( isinstance(e, ParseExpression) @@ -3988,14 +4599,14 @@ def streamline(self) -> ParserElement: break cur = typing.cast(ParserElement, next_first) - self.mayReturnEmpty = all(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = all(e.mayReturnEmpty for e in self.exprs) return self - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True): # pass False as callPreParse arg to _parse for first element, since we already # pre-parsed the string as part of our And pre-parsing loc, resultlist = self.exprs[0]._parse( - instring, loc, doActions, callPreParse=False + instring, loc, do_actions, callPreParse=False ) errorStop = False for e in self.exprs[1:]: @@ -4005,7 +4616,7 @@ def parseImpl(self, instring, loc, doActions=True): continue if errorStop: try: - loc, exprtokens = e._parse(instring, loc, doActions) + loc, exprtokens = e._parse(instring, loc, do_actions) except ParseSyntaxException: raise except ParseBaseException as pe: @@ -4016,7 +4627,7 @@ def parseImpl(self, instring, loc, doActions=True): instring, len(instring), self.errmsg, self ) else: - loc, exprtokens = e._parse(instring, loc, doActions) + loc, exprtokens = e._parse(instring, loc, do_actions) resultlist += exprtokens return loc, resultlist @@ -4043,35 +4654,41 @@ def _generateDefaultName(self) -> str: class Or(ParseExpression): - """Requires that at least one :class:`ParseExpression` is found. If + """Requires that at least one :class:`ParserElement` is found. If two expressions match, the expression that matches the longest string will be used. May be constructed using the ``'^'`` operator. - Example:: + Example: + + .. testcode:: # construct Or using '^' operator number = Word(nums) ^ Combine(Word(nums) + '.' + Word(nums)) print(number.search_string("123 3.1416 789")) - prints:: + prints: + + .. testoutput:: [['123'], ['3.1416'], ['789']] """ - def __init__(self, exprs: typing.Iterable[ParserElement], savelist: bool = False): + def __init__( + self, exprs: typing.Iterable[ParserElement], savelist: bool = False + ) -> None: super().__init__(exprs, savelist) if self.exprs: - self.mayReturnEmpty = any(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = any(e.mayReturnEmpty for e in self.exprs) self.skipWhitespace = all(e.skipWhitespace for e in self.exprs) else: - self.mayReturnEmpty = True + self._may_return_empty = True def streamline(self) -> ParserElement: super().streamline() if self.exprs: - self.mayReturnEmpty = any(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = any(e.mayReturnEmpty for e in self.exprs) self.saveAsList = any(e.saveAsList for e in self.exprs) self.skipWhitespace = all( e.skipWhitespace and not isinstance(e, White) for e in self.exprs @@ -4080,11 +4697,11 @@ def streamline(self) -> ParserElement: self.saveAsList = False return self - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: maxExcLoc = -1 maxException = None - matches = [] - fatals = [] + matches: list[tuple[int, ParserElement]] = [] + fatals: list[ParseFatalException] = [] if all(e.callPreparse for e in self.exprs): loc = self.preParse(instring, loc) for e in self.exprs: @@ -4117,20 +4734,20 @@ def parseImpl(self, instring, loc, doActions=True): # might change whether or how much they match of the input. matches.sort(key=itemgetter(0), reverse=True) - if not doActions: + if not do_actions: # no further conditions or parse actions to change the selection of # alternative, so the first match will be the best match best_expr = matches[0][1] - return best_expr._parse(instring, loc, doActions) + return best_expr._parse(instring, loc, do_actions) - longest = -1, None + longest: tuple[int, typing.Optional[ParseResults]] = -1, None for loc1, expr1 in matches: if loc1 <= longest[0]: # already have a longer match than this one will deliver, we are done return longest try: - loc2, toks = expr1._parse(instring, loc, doActions) + loc2, toks = expr1._parse(instring, loc, do_actions) except ParseException as err: err.__traceback__ = None if err.loc > maxExcLoc: @@ -4157,8 +4774,9 @@ def parseImpl(self, instring, loc, doActions=True): if maxException is not None: # infer from this check that all alternatives failed at the current position # so emit this collective error message instead of any single error message - if maxExcLoc == loc: - maxException.msg = self.errmsg + parse_start_loc = self.preParse(instring, loc) + if maxExcLoc == parse_start_loc: + maxException.msg = self.errmsg or "" raise maxException raise ParseException(instring, loc, "no defined alternatives to match", self) @@ -4173,7 +4791,7 @@ def __ixor__(self, other): def _generateDefaultName(self) -> str: return f"{{{' ^ '.join(str(e) for e in self.exprs)}}}" - def _setResultsName(self, name, listAllMatches=False): + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: if ( __diag__.warn_multiple_tokens_in_named_alternation and Diagnostics.warn_multiple_tokens_in_named_alternation @@ -4192,36 +4810,40 @@ def _setResultsName(self, name, listAllMatches=False): " in prior versions only the first token was returned; enclose" " contained argument in Group" ) - warnings.warn(warning, stacklevel=3) + warnings.warn(warning, PyparsingDiagnosticWarning, stacklevel=3) - return super()._setResultsName(name, listAllMatches) + return super()._setResultsName(name, list_all_matches) class MatchFirst(ParseExpression): - """Requires that at least one :class:`ParseExpression` is found. If + """Requires that at least one :class:`ParserElement` is found. If more than one expression matches, the first one listed is the one that will match. May be constructed using the ``'|'`` operator. - Example:: + Example: Construct MatchFirst using '|' operator - # construct MatchFirst using '|' operator + .. doctest:: # watch the order of expressions to match - number = Word(nums) | Combine(Word(nums) + '.' + Word(nums)) - print(number.search_string("123 3.1416 789")) # Fail! -> [['123'], ['3'], ['1416'], ['789']] + >>> number = Word(nums) | Combine(Word(nums) + '.' + Word(nums)) + >>> print(number.search_string("123 3.1416 789")) # Fail! + [['123'], ['3'], ['1416'], ['789']] # put more selective expression first - number = Combine(Word(nums) + '.' + Word(nums)) | Word(nums) - print(number.search_string("123 3.1416 789")) # Better -> [['123'], ['3.1416'], ['789']] + >>> number = Combine(Word(nums) + '.' + Word(nums)) | Word(nums) + >>> print(number.search_string("123 3.1416 789")) # Better + [['123'], ['3.1416'], ['789']] """ - def __init__(self, exprs: typing.Iterable[ParserElement], savelist: bool = False): + def __init__( + self, exprs: typing.Iterable[ParserElement], savelist: bool = False + ) -> None: super().__init__(exprs, savelist) if self.exprs: - self.mayReturnEmpty = any(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = any(e.mayReturnEmpty for e in self.exprs) self.skipWhitespace = all(e.skipWhitespace for e in self.exprs) else: - self.mayReturnEmpty = True + self._may_return_empty = True def streamline(self) -> ParserElement: if self.streamlined: @@ -4230,22 +4852,22 @@ def streamline(self) -> ParserElement: super().streamline() if self.exprs: self.saveAsList = any(e.saveAsList for e in self.exprs) - self.mayReturnEmpty = any(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = any(e.mayReturnEmpty for e in self.exprs) self.skipWhitespace = all( e.skipWhitespace and not isinstance(e, White) for e in self.exprs ) else: self.saveAsList = False - self.mayReturnEmpty = True + self._may_return_empty = True return self - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: maxExcLoc = -1 maxException = None for e in self.exprs: try: - return e._parse(instring, loc, doActions) + return e._parse(instring, loc, do_actions) except ParseFatalException as pfe: pfe.__traceback__ = None pfe.parser_element = e @@ -4264,8 +4886,9 @@ def parseImpl(self, instring, loc, doActions=True): if maxException is not None: # infer from this check that all alternatives failed at the current position # so emit this collective error message instead of any individual error message - if maxExcLoc == loc: - maxException.msg = self.errmsg + parse_start_loc = self.preParse(instring, loc) + if maxExcLoc == parse_start_loc: + maxException.msg = self.errmsg or "" raise maxException raise ParseException(instring, loc, "no defined alternatives to match", self) @@ -4280,7 +4903,7 @@ def __ior__(self, other): def _generateDefaultName(self) -> str: return f"{{{' | '.join(str(e) for e in self.exprs)}}}" - def _setResultsName(self, name, listAllMatches=False): + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: if ( __diag__.warn_multiple_tokens_in_named_alternation and Diagnostics.warn_multiple_tokens_in_named_alternation @@ -4299,18 +4922,20 @@ def _setResultsName(self, name, listAllMatches=False): " in prior versions only the first token was returned; enclose" " contained argument in Group" ) - warnings.warn(warning, stacklevel=3) + warnings.warn(warning, PyparsingDiagnosticWarning, stacklevel=3) - return super()._setResultsName(name, listAllMatches) + return super()._setResultsName(name, list_all_matches) class Each(ParseExpression): - """Requires all given :class:`ParseExpression` s to be found, but in + """Requires all given :class:`ParserElement` s to be found, but in any order. Expressions may be separated by whitespace. May be constructed using the ``'&'`` operator. - Example:: + Example: + + .. testcode:: color = one_of("RED ORANGE YELLOW GREEN BLUE PURPLE BLACK WHITE BROWN") shape_type = one_of("SQUARE CIRCLE TRIANGLE STAR HEXAGON OCTAGON") @@ -4331,43 +4956,52 @@ class Each(ParseExpression): ''' ) - prints:: + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + shape: SQUARE color: BLACK posn: 100, 120 ['shape:', 'SQUARE', 'color:', 'BLACK', 'posn:', ['100', ',', '120']] - - color: BLACK + - color: 'BLACK' - posn: ['100', ',', '120'] - - x: 100 - - y: 120 - - shape: SQUARE - + - x: '100' + - y: '120' + - shape: 'SQUARE' + ... shape: CIRCLE size: 50 color: BLUE posn: 50,80 - ['shape:', 'CIRCLE', 'size:', '50', 'color:', 'BLUE', 'posn:', ['50', ',', '80']] - - color: BLUE + ['shape:', 'CIRCLE', 'size:', '50', 'color:', 'BLUE', + 'posn:', ['50', ',', '80']] + - color: 'BLUE' - posn: ['50', ',', '80'] - - x: 50 - - y: 80 - - shape: CIRCLE - - size: 50 - + - x: '50' + - y: '80' + - shape: 'CIRCLE' + - size: '50' + ... - color: GREEN size: 20 shape: TRIANGLE posn: 20,40 - ['color:', 'GREEN', 'size:', '20', 'shape:', 'TRIANGLE', 'posn:', ['20', ',', '40']] - - color: GREEN + color:GREEN size:20 shape:TRIANGLE posn:20,40 + ['color:', 'GREEN', 'size:', '20', 'shape:', 'TRIANGLE', + 'posn:', ['20', ',', '40']] + - color: 'GREEN' - posn: ['20', ',', '40'] - - x: 20 - - y: 40 - - shape: TRIANGLE - - size: 20 + - x: '20' + - y: '40' + - shape: 'TRIANGLE' + - size: '20' + ... """ - def __init__(self, exprs: typing.Iterable[ParserElement], savelist: bool = True): + def __init__( + self, exprs: typing.Iterable[ParserElement], savelist: bool = True + ) -> None: super().__init__(exprs, savelist) if self.exprs: - self.mayReturnEmpty = all(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = all(e.mayReturnEmpty for e in self.exprs) else: - self.mayReturnEmpty = True + self._may_return_empty = True self.skipWhitespace = True self.initExprGroups = True self.saveAsList = True @@ -4382,12 +5016,12 @@ def __iand__(self, other): def streamline(self) -> ParserElement: super().streamline() if self.exprs: - self.mayReturnEmpty = all(e.mayReturnEmpty for e in self.exprs) + self._may_return_empty = all(e.mayReturnEmpty for e in self.exprs) else: - self.mayReturnEmpty = True + self._may_return_empty = True return self - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if self.initExprGroups: self.opt1map = dict( (id(e.expr), e) for e in self.exprs if isinstance(e, Opt) @@ -4419,11 +5053,11 @@ def parseImpl(self, instring, loc, doActions=True): tmpReqd = self.required[:] tmpOpt = self.optionals[:] multis = self.multioptionals[:] - matchOrder = [] + matchOrder: list[ParserElement] = [] keepMatching = True - failed = [] - fatals = [] + failed: list[ParserElement] = [] + fatals: list[ParseFatalException] = [] while keepMatching: tmpExprs = tmpReqd + tmpOpt + multis failed.clear() @@ -4469,7 +5103,7 @@ def parseImpl(self, instring, loc, doActions=True): total_results = ParseResults([]) for e in matchOrder: - loc, results = e._parse(instring, loc, doActions) + loc, results = e._parse(instring, loc, do_actions) total_results += results return loc, total_results @@ -4483,7 +5117,7 @@ class ParseElementEnhance(ParserElement): post-processing parsed tokens. """ - def __init__(self, expr: Union[ParserElement, str], savelist: bool = False): + def __init__(self, expr: Union[ParserElement, str], savelist: bool = False) -> None: super().__init__(savelist) if isinstance(expr, str_type): expr_str = typing.cast(str, expr) @@ -4497,7 +5131,7 @@ def __init__(self, expr: Union[ParserElement, str], savelist: bool = False): self.expr = expr if expr is not None: self.mayIndexError = expr.mayIndexError - self.mayReturnEmpty = expr.mayReturnEmpty + self._may_return_empty = expr.mayReturnEmpty self.set_whitespace_chars( expr.whiteChars, copy_defaults=expr.copyDefaultWhiteChars ) @@ -4506,22 +5140,31 @@ def __init__(self, expr: Union[ParserElement, str], savelist: bool = False): self.callPreparse = expr.callPreparse self.ignoreExprs.extend(expr.ignoreExprs) - def recurse(self) -> List[ParserElement]: + def recurse(self) -> list[ParserElement]: return [self.expr] if self.expr is not None else [] - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True): if self.expr is None: raise ParseException(instring, loc, "No expression defined", self) try: - return self.expr._parse(instring, loc, doActions, callPreParse=False) + return self.expr._parse(instring, loc, do_actions, callPreParse=False) + except ParseSyntaxException: + raise except ParseBaseException as pbe: - if not isinstance(self, Forward) or self.customName is not None: + pbe.pstr = pbe.pstr or instring + pbe.loc = pbe.loc or loc + pbe.parser_element = pbe.parser_element or self + if not isinstance(self, Forward) and self.customName is not None: if self.errmsg: pbe.msg = self.errmsg raise def leave_whitespace(self, recursive: bool = True) -> ParserElement: + """ + Extends ``leave_whitespace`` defined in base class, and also invokes ``leave_whitespace`` on + the contained expression. + """ super().leave_whitespace(recursive) if recursive: @@ -4531,6 +5174,10 @@ def leave_whitespace(self, recursive: bool = True) -> ParserElement: return self def ignore_whitespace(self, recursive: bool = True) -> ParserElement: + """ + Extends ``ignore_whitespace`` defined in base class, and also invokes ``ignore_whitespace`` on + the contained expression. + """ super().ignore_whitespace(recursive) if recursive: @@ -4540,6 +5187,11 @@ def ignore_whitespace(self, recursive: bool = True) -> ParserElement: return self def ignore(self, other) -> ParserElement: + """ + Define expression to be ignored (e.g., comments) while doing pattern + matching; may be called repeatedly, to define multiple comment or other + ignorable patterns. + """ if not isinstance(other, Suppress) or other not in self.ignoreExprs: super().ignore(other) if self.expr is not None: @@ -4563,7 +5215,7 @@ def _checkRecursion(self, parseElementList): def validate(self, validateTrace=None) -> None: warnings.warn( "ParserElement.validate() is deprecated, and should not be used to check for left recursion", - DeprecationWarning, + PyparsingDeprecationWarning, stacklevel=2, ) if validateTrace is None: @@ -4587,23 +5239,84 @@ class IndentedBlock(ParseElementEnhance): """ Expression to match one or more expressions at a given indentation level. Useful for parsing text where structure is implied by indentation (like Python source code). + + Example: + + .. testcode:: + + ''' + BNF: + statement ::= assignment_stmt | if_stmt + assignment_stmt ::= identifier '=' rvalue + rvalue ::= identifier | integer + if_stmt ::= 'if' bool_condition block + block ::= ([indent] statement)... + identifier ::= [A..Za..z] + integer ::= [0..9]... + bool_condition ::= 'TRUE' | 'FALSE' + ''' + + IF, TRUE, FALSE = Keyword.using_each("IF TRUE FALSE".split()) + + statement = Forward() + identifier = Char(alphas) + integer = Word(nums).add_parse_action(lambda t: int(t[0])) + rvalue = identifier | integer + assignment_stmt = identifier + "=" + rvalue + + if_stmt = IF + (TRUE | FALSE) + IndentedBlock(statement) + + statement <<= Group(assignment_stmt | if_stmt) + + result = if_stmt.parse_string(''' + IF TRUE + a = 1000 + b = 2000 + IF FALSE + z = 100 + ''') + print(result.dump()) + + .. testoutput:: + + ['IF', 'TRUE', [['a', '=', 1000], ['b', '=', 2000], ['IF', 'FALSE', [['z', '=', 100]]]]] + [0]: + IF + [1]: + TRUE + [2]: + [['a', '=', 1000], ['b', '=', 2000], ['IF', 'FALSE', [['z', '=', 100]]]] + [0]: + ['a', '=', 1000] + [1]: + ['b', '=', 2000] + [2]: + ['IF', 'FALSE', [['z', '=', 100]]] + [0]: + IF + [1]: + FALSE + [2]: + [['z', '=', 100]] + [0]: + ['z', '=', 100] """ class _Indent(Empty): - def __init__(self, ref_col: int): + def __init__(self, ref_col: int) -> None: super().__init__() self.errmsg = f"expected indent at column {ref_col}" self.add_condition(lambda s, l, t: col(l, s) == ref_col) class _IndentGreater(Empty): - def __init__(self, ref_col: int): + def __init__(self, ref_col: int) -> None: super().__init__() self.errmsg = f"expected indent at column greater than {ref_col}" self.add_condition(lambda s, l, t: col(l, s) > ref_col) def __init__( self, expr: ParserElement, *, recursive: bool = False, grouped: bool = True - ): + ) -> None: super().__init__(expr, savelist=True) # if recursive: # raise NotImplementedError("IndentedBlock with recursive is not implemented") @@ -4611,14 +5324,14 @@ def __init__( self._grouped = grouped self.parent_anchor = 1 - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: # advance parse position to non-whitespace by using an Empty() # this should be the column to be used for all subsequent indented lines anchor_loc = Empty().preParse(instring, loc) # see if self.expr matches at the current location - if not it will raise an exception # and no further work is necessary - self.expr.try_parse(instring, anchor_loc, do_actions=doActions) + self.expr.try_parse(instring, anchor_loc, do_actions=do_actions) indent_col = col(anchor_loc, instring) peer_detect_expr = self._Indent(indent_col) @@ -4641,9 +5354,9 @@ def parseImpl(self, instring, loc, doActions=True): if self._grouped: wrapper = Group else: - wrapper = lambda expr: expr + wrapper = lambda expr: expr # type: ignore[misc, assignment] return (wrapper(block) + Optional(trailing_undent)).parseImpl( - instring, anchor_loc, doActions + instring, anchor_loc, do_actions ) @@ -4658,47 +5371,50 @@ class AtStringStart(ParseElementEnhance): # raises ParseException """ - def __init__(self, expr: Union[ParserElement, str]): + def __init__(self, expr: Union[ParserElement, str]) -> None: super().__init__(expr) self.callPreparse = False - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if loc != 0: raise ParseException(instring, loc, "not found at string start") - return super().parseImpl(instring, loc, doActions) + return super().parseImpl(instring, loc, do_actions) class AtLineStart(ParseElementEnhance): r"""Matches if an expression matches at the beginning of a line within the parse string - Example:: + Example: + + .. testcode:: test = '''\ - AAA this line - AAA and this line - AAA but not this one - B AAA and definitely not this one + BBB this line + BBB and this line + BBB but not this one + A BBB and definitely not this one ''' - for t in (AtLineStart('AAA') + rest_of_line).search_string(test): + for t in (AtLineStart('BBB') + rest_of_line).search_string(test): print(t) - prints:: + prints: - ['AAA', ' this line'] - ['AAA', ' and this line'] + .. testoutput:: + ['BBB', ' this line'] + ['BBB', ' and this line'] """ - def __init__(self, expr: Union[ParserElement, str]): + def __init__(self, expr: Union[ParserElement, str]) -> None: super().__init__(expr) self.callPreparse = False - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if col(loc, instring) != 1: raise ParseException(instring, loc, "not found at line start") - return super().parseImpl(instring, loc, doActions) + return super().parseImpl(instring, loc, do_actions) class FollowedBy(ParseElementEnhance): @@ -4710,28 +5426,36 @@ class FollowedBy(ParseElementEnhance): in the lookahead expression, those *will* be returned for access by name. - Example:: + Example: + + .. testcode:: # use FollowedBy to match a label only if it is followed by a ':' data_word = Word(alphas) label = data_word + FollowedBy(':') - attr_expr = Group(label + Suppress(':') + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join)) + attr_expr = Group( + label + Suppress(':') + + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join) + ) - attr_expr[1, ...].parse_string("shape: SQUARE color: BLACK posn: upper left").pprint() + attr_expr[1, ...].parse_string( + "shape: SQUARE color: BLACK posn: upper left").pprint() - prints:: + prints: + + .. testoutput:: [['shape', 'SQUARE'], ['color', 'BLACK'], ['posn', 'upper left']] """ - def __init__(self, expr: Union[ParserElement, str]): + def __init__(self, expr: Union[ParserElement, str]) -> None: super().__init__(expr) - self.mayReturnEmpty = True + self._may_return_empty = True - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: # by using self._expr.parse and deleting the contents of the returned ParseResults list # we keep any named results that were defined in the FollowedBy expression - _, ret = self.expr._parse(instring, loc, doActions=doActions) + _, ret = self.expr._parse(instring, loc, do_actions=do_actions) del ret[:] return loc, ret @@ -4759,20 +5483,19 @@ class PrecededBy(ParseElementEnhance): give a maximum number of characters to look back from the current parse position for a lookbehind match. - Example:: + Example: + + .. testcode:: # VB-style variable names with type prefixes int_var = PrecededBy("#") + pyparsing_common.identifier str_var = PrecededBy("$") + pyparsing_common.identifier - """ - def __init__( - self, expr: Union[ParserElement, str], retreat: typing.Optional[int] = None - ): + def __init__(self, expr: Union[ParserElement, str], retreat: int = 0) -> None: super().__init__(expr) self.expr = self.expr().leave_whitespace() - self.mayReturnEmpty = True + self._may_return_empty = True self.mayIndexError = False self.exact = False if isinstance(expr, str_type): @@ -4793,10 +5516,10 @@ def __init__( self.skipWhitespace = False self.parseAction.append(lambda s, l, t: t.__delitem__(slice(None, None))) - def parseImpl(self, instring, loc=0, doActions=True): + def parseImpl(self, instring, loc=0, do_actions=True) -> ParseImplReturnType: if self.exact: if loc < self.retreat: - raise ParseException(instring, loc, self.errmsg) + raise ParseException(instring, loc, self.errmsg, self) start = loc - self.retreat _, ret = self.expr._parse(instring, start) return loc, ret @@ -4804,7 +5527,7 @@ def parseImpl(self, instring, loc=0, doActions=True): # retreat specified a maximum lookbehind window, iterate test_expr = self.expr + StringEnd() instring_slice = instring[max(0, loc - self.retreat) : loc] - last_expr = ParseException(instring, loc, self.errmsg) + last_expr: ParseBaseException = ParseException(instring, loc, self.errmsg, self) for offset in range(1, min(loc, self.retreat + 1) + 1): try: @@ -4834,23 +5557,26 @@ class Located(ParseElementEnhance): Be careful if the input text contains ```` characters, you may want to call :class:`ParserElement.parse_with_tabs` - Example:: + Example: + + .. testcode:: wd = Word(alphas) for match in Located(wd).search_string("ljsdf123lksdjjf123lkkjj1222"): print(match) - prints:: + prints: + + .. testoutput:: [0, ['ljsdf'], 5] [8, ['lksdjjf'], 15] [18, ['lkkjj'], 23] - """ - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: start = loc - loc, tokens = self.expr._parse(instring, start, doActions, callPreParse=False) + loc, tokens = self.expr._parse(instring, start, do_actions, callPreParse=False) ret_tokens = ParseResults([start, tokens, loc]) ret_tokens["locn_start"] = start ret_tokens["value"] = tokens @@ -4871,7 +5597,9 @@ class NotAny(ParseElementEnhance): *not* skip over leading whitespace. ``NotAny`` always returns a null token list. May be constructed using the ``'~'`` operator. - Example:: + Example: + + .. testcode:: AND, OR, NOT = map(CaselessKeyword, "AND OR NOT".split()) @@ -4887,17 +5615,17 @@ class NotAny(ParseElementEnhance): integer = Word(nums) + ~Char(".") """ - def __init__(self, expr: Union[ParserElement, str]): + def __init__(self, expr: Union[ParserElement, str]) -> None: super().__init__(expr) # do NOT use self.leave_whitespace(), don't want to propagate to exprs # self.leave_whitespace() self.skipWhitespace = False - self.mayReturnEmpty = True + self._may_return_empty = True self.errmsg = f"Found unwanted token, {self.expr}" - def parseImpl(self, instring, loc, doActions=True): - if self.expr.can_parse_next(instring, loc, do_actions=doActions): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: + if self.expr.can_parse_next(instring, loc, do_actions=do_actions): raise ParseException(instring, loc, self.errmsg, self) return loc, [] @@ -4910,9 +5638,12 @@ def __init__( self, expr: Union[str, ParserElement], stop_on: typing.Optional[Union[ParserElement, str]] = None, - *, - stopOn: typing.Optional[Union[ParserElement, str]] = None, - ): + **kwargs, + ) -> None: + stopOn: typing.Optional[Union[ParserElement, str]] = deprecate_argument( + kwargs, "stopOn", None + ) + super().__init__(expr) stopOn = stopOn or stop_on self.saveAsList = True @@ -4921,24 +5652,27 @@ def __init__( ender = self._literalStringClass(ender) self.stopOn(ender) - def stopOn(self, ender) -> ParserElement: + def stop_on(self, ender) -> ParserElement: if isinstance(ender, str_type): ender = self._literalStringClass(ender) self.not_ender = ~ender if ender is not None else None return self - def parseImpl(self, instring, loc, doActions=True): + stopOn = stop_on + + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: self_expr_parse = self.expr._parse self_skip_ignorables = self._skipIgnorables - check_ender = self.not_ender is not None - if check_ender: + check_ender = False + if self.not_ender is not None: try_not_ender = self.not_ender.try_parse + check_ender = True # must be at least one (but first see if we are the stopOn sentinel; # if so, fail) if check_ender: try_not_ender(instring, loc) - loc, tokens = self_expr_parse(instring, loc, doActions) + loc, tokens = self_expr_parse(instring, loc, do_actions) try: hasIgnoreExprs = not not self.ignoreExprs while 1: @@ -4948,14 +5682,14 @@ def parseImpl(self, instring, loc, doActions=True): preloc = self_skip_ignorables(instring, loc) else: preloc = loc - loc, tmptokens = self_expr_parse(instring, preloc, doActions) + loc, tmptokens = self_expr_parse(instring, preloc, do_actions) tokens += tmptokens except (ParseException, IndexError): pass return loc, tokens - def _setResultsName(self, name, listAllMatches=False): + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: if ( __diag__.warn_ungrouped_named_tokens_in_collection and Diagnostics.warn_ungrouped_named_tokens_in_collection @@ -4975,10 +5709,10 @@ def _setResultsName(self, name, listAllMatches=False): f" setting results name {name!r} on {type(self).__name__} expression" f" collides with {e.resultsName!r} on contained expression" ) - warnings.warn(warning, stacklevel=3) + warnings.warn(warning, PyparsingDiagnosticWarning, stacklevel=3) break - return super()._setResultsName(name, listAllMatches) + return super()._setResultsName(name, list_all_matches) class OneOrMore(_MultipleMatch): @@ -4992,21 +5726,34 @@ class OneOrMore(_MultipleMatch): (only required if the sentinel would ordinarily match the repetition expression) - Example:: + Example: - data_word = Word(alphas) - label = data_word + FollowedBy(':') - attr_expr = Group(label + Suppress(':') + OneOrMore(data_word).set_parse_action(' '.join)) + .. doctest:: + + >>> data_word = Word(alphas) + >>> label = data_word + FollowedBy(':') + >>> attr_expr = Group( + ... label + Suppress(':') + ... + OneOrMore(data_word).set_parse_action(' '.join)) + + >>> text = "shape: SQUARE posn: upper left color: BLACK" - text = "shape: SQUARE posn: upper left color: BLACK" - attr_expr[1, ...].parse_string(text).pprint() # Fail! read 'color' as data instead of next label -> [['shape', 'SQUARE color']] + # Fail! read 'posn' as data instead of next label + >>> attr_expr[1, ...].parse_string(text).pprint() + [['shape', 'SQUARE posn']] - # use stop_on attribute for OneOrMore to avoid reading label string as part of the data - attr_expr = Group(label + Suppress(':') + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join)) - OneOrMore(attr_expr).parse_string(text).pprint() # Better -> [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'BLACK']] + # use stop_on attribute for OneOrMore + # to avoid reading label string as part of the data + >>> attr_expr = Group( + ... label + Suppress(':') + ... + OneOrMore( + ... data_word, stop_on=label).set_parse_action(' '.join)) + >>> OneOrMore(attr_expr).parse_string(text).pprint() # Better + [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'BLACK']] # could also be written as - (attr_expr * (1,)).parse_string(text).pprint() + >>> (attr_expr * (1,)).parse_string(text).pprint() + [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'BLACK']] """ def _generateDefaultName(self) -> str: @@ -5031,15 +5778,16 @@ def __init__( self, expr: Union[str, ParserElement], stop_on: typing.Optional[Union[ParserElement, str]] = None, - *, - stopOn: typing.Optional[Union[ParserElement, str]] = None, - ): - super().__init__(expr, stopOn=stopOn or stop_on) - self.mayReturnEmpty = True + **kwargs, + ) -> None: + stopOn: Union[ParserElement, str] = deprecate_argument(kwargs, "stopOn", None) + + super().__init__(expr, stop_on=stopOn or stop_on) + self._may_return_empty = True - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: try: - return super().parseImpl(instring, loc, doActions) + return super().parseImpl(instring, loc, do_actions) except (ParseException, IndexError): return loc, ParseResults([], name=self.resultsName) @@ -5048,6 +5796,31 @@ def _generateDefaultName(self) -> str: class DelimitedList(ParseElementEnhance): + """Helper to define a delimited list of expressions - the delimiter + defaults to ','. By default, the list elements and delimiters can + have intervening whitespace, and comments, but this can be + overridden by passing ``combine=True`` in the constructor. If + ``combine`` is set to ``True``, the matching tokens are + returned as a single token string, with the delimiters included; + otherwise, the matching tokens are returned as a list of tokens, + with the delimiters suppressed. + + If ``allow_trailing_delim`` is set to True, then the list may end with + a delimiter. + + Example: + + .. doctest:: + + >>> DelimitedList(Word(alphas)).parse_string("aa,bb,cc") + ParseResults(['aa', 'bb', 'cc'], {}) + >>> DelimitedList(Word(hexnums), delim=':', combine=True + ... ).parse_string("AA:BB:CC:DD:EE") + ParseResults(['AA:BB:CC:DD:EE'], {}) + + .. versionadded:: 3.1.0 + """ + def __init__( self, expr: Union[str, ParserElement], @@ -5057,24 +5830,7 @@ def __init__( max: typing.Optional[int] = None, *, allow_trailing_delim: bool = False, - ): - """Helper to define a delimited list of expressions - the delimiter - defaults to ','. By default, the list elements and delimiters can - have intervening whitespace, and comments, but this can be - overridden by passing ``combine=True`` in the constructor. If - ``combine`` is set to ``True``, the matching tokens are - returned as a single token string, with the delimiters included; - otherwise, the matching tokens are returned as a list of tokens, - with the delimiters suppressed. - - If ``allow_trailing_delim`` is set to True, then the list may end with - a delimiter. - - Example:: - - DelimitedList(Word(alphas)).parse_string("aa,bb,cc") # -> ['aa', 'bb', 'cc'] - DelimitedList(Word(hexnums), delim=':', combine=True).parse_string("AA:BB:CC:DD:EE") # -> ['AA:BB:CC:DD:EE'] - """ + ) -> None: if isinstance(expr, str_type): expr = ParserElement._literalStringClass(expr) expr = typing.cast(ParserElement, expr) @@ -5090,7 +5846,7 @@ def __init__( self.delim = delim self.combine = combine if not combine: - self.delim = Suppress(delim) + self.delim = Suppress(delim) if not isinstance(delim, Suppress) else delim self.min = min or 1 self.max = max self.allow_trailing_delim = allow_trailing_delim @@ -5124,12 +5880,13 @@ class Opt(ParseElementEnhance): """ Optional matching of the given expression. - Parameters: + :param expr: expression that must match zero or more times + :param default: (optional) - value to be returned + if the optional expression is not found. - - ``expr`` - expression that must match zero or more times - - ``default`` (optional) - value to be returned if the optional expression is not found. + Example: - Example:: + .. testcode:: # US postal code can be a 5-digit zip, plus optional 4-digit qualifier zip = Combine(Word(nums, exact=5) + Opt('-' + Word(nums, exact=4))) @@ -5144,7 +5901,11 @@ class Opt(ParseElementEnhance): 98765- ''') - prints:: + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + # traditional ZIP code 12345 @@ -5155,25 +5916,29 @@ class Opt(ParseElementEnhance): ['12101-0001'] # invalid ZIP + 98765- 98765- ^ - FAIL: Expected end of text (at char 5), (line:1, col:6) + ParseException: Expected end of text, found '-' (at char 5), (line:1, col:6) + FAIL: Expected end of text, found '-' (at char 5), (line:1, col:6) """ __optionalNotMatched = _NullToken() def __init__( self, expr: Union[ParserElement, str], default: Any = __optionalNotMatched - ): + ) -> None: super().__init__(expr, savelist=False) self.saveAsList = self.expr.saveAsList self.defaultValue = default - self.mayReturnEmpty = True + self._may_return_empty = True - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: self_expr = self.expr try: - loc, tokens = self_expr._parse(instring, loc, doActions, callPreParse=False) + loc, tokens = self_expr._parse( + instring, loc, do_actions, callPreParse=False + ) except (ParseException, IndexError): default_value = self.defaultValue if default_value is not self.__optionalNotMatched: @@ -5181,9 +5946,9 @@ def parseImpl(self, instring, loc, doActions=True): tokens = ParseResults([default_value]) tokens[self_expr.resultsName] = default_value else: - tokens = [default_value] + tokens = [default_value] # type: ignore[assignment] else: - tokens = [] + tokens = [] # type: ignore[assignment] return loc, tokens def _generateDefaultName(self) -> str: @@ -5202,19 +5967,23 @@ class SkipTo(ParseElementEnhance): Token for skipping over all undefined text until the matched expression is found. - Parameters: + :param expr: target expression marking the end of the data to be skipped + :param include: if ``True``, the target expression is also parsed + (the skipped text and target expression are returned + as a 2-element list) (default= ``False``). + + :param ignore: (default= ``None``) used to define grammars + (typically quoted strings and comments) + that might contain false matches to the target expression - - ``expr`` - target expression marking the end of the data to be skipped - - ``include`` - if ``True``, the target expression is also parsed - (the skipped text and target expression are returned as a 2-element - list) (default= ``False``). - - ``ignore`` - (default= ``None``) used to define grammars (typically quoted strings and - comments) that might contain false matches to the target expression - - ``fail_on`` - (default= ``None``) define expressions that are not allowed to be - included in the skipped test; if found before the target expression is found, - the :class:`SkipTo` is not a match + :param fail_on: (default= ``None``) define expressions that + are not allowed to be included in the skipped test; + if found before the target expression is found, + the :class:`SkipTo` is not a match - Example:: + Example: + + .. testcode:: report = ''' Outstanding Issues Report - 1 Jan 2000 @@ -5238,9 +6007,11 @@ class SkipTo(ParseElementEnhance): + integer("days_open")) for tkt in ticket_expr.search_string(report): - print tkt.dump() + print(tkt.dump()) - prints:: + prints: + + .. testoutput:: ['101', 'Critical', 'Intermittent system crash', '6'] - days_open: '6' @@ -5265,13 +6036,16 @@ def __init__( include: bool = False, ignore: typing.Optional[Union[ParserElement, str]] = None, fail_on: typing.Optional[Union[ParserElement, str]] = None, - *, - failOn: typing.Optional[Union[ParserElement, str]] = None, - ): + **kwargs, + ) -> None: + failOn: typing.Optional[Union[ParserElement, str]] = deprecate_argument( + kwargs, "failOn", None + ) + super().__init__(other) failOn = failOn or fail_on self.ignoreExpr = ignore - self.mayReturnEmpty = True + self._may_return_empty = True self.mayIndexError = False self.includeMatch = include self.saveAsList = False @@ -5279,7 +6053,7 @@ def __init__( self.failOn = self._literalStringClass(failOn) else: self.failOn = failOn - self.errmsg = "No match found for " + str(self.expr) + self.errmsg = f"No match found for {self.expr}" self.ignorer = Empty().leave_whitespace() self._update_ignorer() @@ -5292,15 +6066,20 @@ def _update_ignorer(self): self.ignorer.ignore(self.ignoreExpr) def ignore(self, expr): + """ + Define expression to be ignored (e.g., comments) while doing pattern + matching; may be called repeatedly, to define multiple comment or other + ignorable patterns. + """ super().ignore(expr) self._update_ignorer() - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True): startloc = loc instrlen = len(instring) self_expr_parse = self.expr._parse self_failOn_canParseNext = ( - self.failOn.canParseNext if self.failOn is not None else None + self.failOn.can_parse_next if self.failOn is not None else None ) ignorer_try_parse = self.ignorer.try_parse if self.ignorer.ignoreExprs else None @@ -5325,7 +6104,7 @@ def parseImpl(self, instring, loc, doActions=True): prev_tmploc = tmploc try: - self_expr_parse(instring, tmploc, doActions=False, callPreParse=False) + self_expr_parse(instring, tmploc, do_actions=False, callPreParse=False) except (ParseException, IndexError): # no match, advance loc in string tmploc += 1 @@ -5343,7 +6122,7 @@ def parseImpl(self, instring, loc, doActions=True): skipresult = ParseResults(skiptext) if self.includeMatch: - loc, mat = self_expr_parse(instring, loc, doActions, callPreParse=False) + loc, mat = self_expr_parse(instring, loc, do_actions, callPreParse=False) skipresult += mat return loc, skipresult @@ -5354,36 +6133,41 @@ class Forward(ParseElementEnhance): Forward declaration of an expression to be defined later - used for recursive grammars, such as algebraic infix notation. When the expression is known, it is assigned to the ``Forward`` - variable using the ``'<<'`` operator. + instance using the ``'<<'`` operator. + + .. Note:: - Note: take care when assigning to ``Forward`` not to overlook - precedence of operators. + Take care when assigning to ``Forward`` not to overlook + precedence of operators. - Specifically, ``'|'`` has a lower precedence than ``'<<'``, so that:: + Specifically, ``'|'`` has a lower precedence than ``'<<'``, so that:: - fwd_expr << a | b | c + fwd_expr << a | b | c - will actually be evaluated as:: + will actually be evaluated as:: - (fwd_expr << a) | b | c + (fwd_expr << a) | b | c - thereby leaving b and c out as parseable alternatives. It is recommended that you - explicitly group the values inserted into the ``Forward``:: + thereby leaving b and c out as parseable alternatives. + It is recommended that you explicitly group the values + inserted into the :class:`Forward`:: - fwd_expr << (a | b | c) + fwd_expr << (a | b | c) - Converting to use the ``'<<='`` operator instead will avoid this problem. + Converting to use the ``'<<='`` operator instead will avoid this problem. - See :class:`ParseResults.pprint` for an example of a recursive - parser created using ``Forward``. + See :meth:`ParseResults.pprint` for an example of a recursive + parser created using :class:`Forward`. """ - def __init__(self, other: typing.Optional[Union[ParserElement, str]] = None): + def __init__( + self, other: typing.Optional[Union[ParserElement, str]] = None + ) -> None: self.caller_frame = traceback.extract_stack(limit=2)[0] super().__init__(other, savelist=False) # type: ignore[arg-type] self.lshift_line = None - def __lshift__(self, other) -> "Forward": + def __lshift__(self, other) -> Forward: if hasattr(self, "caller_frame"): del self.caller_frame if isinstance(other, str_type): @@ -5395,7 +6179,7 @@ def __lshift__(self, other) -> "Forward": self.expr = other self.streamlined = other.streamlined self.mayIndexError = self.expr.mayIndexError - self.mayReturnEmpty = self.expr.mayReturnEmpty + self._may_return_empty = self.expr.mayReturnEmpty self.set_whitespace_chars( self.expr.whiteChars, copy_defaults=self.expr.copyDefaultWhiteChars ) @@ -5405,13 +6189,13 @@ def __lshift__(self, other) -> "Forward": self.lshift_line = traceback.extract_stack(limit=2)[-2] # type: ignore[assignment] return self - def __ilshift__(self, other) -> "Forward": + def __ilshift__(self, other) -> Forward: if not isinstance(other, ParserElement): return NotImplemented return self << other - def __or__(self, other) -> "ParserElement": + def __or__(self, other) -> ParserElement: caller_line = traceback.extract_stack(limit=2)[-2] if ( __diag__.warn_on_match_first_with_lshift_operator @@ -5420,7 +6204,9 @@ def __or__(self, other) -> "ParserElement": not in self.suppress_warnings_ ): warnings.warn( - "using '<<' operator with '|' is probably an error, use '<<='", + "warn_on_match_first_with_lshift_operator:" + " using '<<' operator with '|' is probably an error, use '<<='", + PyparsingDiagnosticWarning, stacklevel=2, ) ret = super().__or__(other) @@ -5434,13 +6220,14 @@ def __del__(self): and Diagnostics.warn_on_assignment_to_Forward not in self.suppress_warnings_ ): warnings.warn_explicit( - "Forward defined here but no expression attached later using '<<=' or '<<'", + "warn_on_assignment_to_Forward:" + " Forward defined here but no expression attached later using '<<=' or '<<'", UserWarning, filename=self.caller_frame.filename, lineno=self.caller_frame.lineno, ) - def parseImpl(self, instring, loc, doActions=True): + def parseImpl(self, instring, loc, do_actions=True) -> ParseImplReturnType: if ( self.expr is None and __diag__.warn_on_parse_using_empty_Forward @@ -5462,11 +6249,13 @@ def parseImpl(self, instring, loc, doActions=True): else: stacklevel = 2 warnings.warn( - "Forward expression was never assigned a value, will not parse any input", + "warn_on_parse_using_empty_Forward:" + " Forward expression was never assigned a value, will not parse any input", + PyparsingDiagnosticWarning, stacklevel=stacklevel, ) if not ParserElement._left_recursion_enabled: - return super().parseImpl(instring, loc, doActions) + return super().parseImpl(instring, loc, do_actions) # ## Bounded Recursion algorithm ## # Recursion only needs to be processed at ``Forward`` elements, since they are # the only ones that can actually refer to themselves. The general idea is @@ -5484,13 +6273,13 @@ def parseImpl(self, instring, loc, doActions=True): # # There is a complication since we not only *parse* but also *transform* via # actions: We do not want to run the actions too often while expanding. Thus, - # we expand using `doActions=False` and only run `doActions=True` if the next + # we expand using `do_actions=False` and only run `do_actions=True` if the next # recursion level is acceptable. with ParserElement.recursion_lock: memo = ParserElement.recursion_memos try: # we are parsing at a specific recursion expansion - use it as-is - prev_loc, prev_result = memo[loc, self, doActions] + prev_loc, prev_result = memo[loc, self, do_actions] if isinstance(prev_result, Exception): raise prev_result return prev_loc, prev_result.copy() @@ -5498,35 +6287,35 @@ def parseImpl(self, instring, loc, doActions=True): act_key = (loc, self, True) peek_key = (loc, self, False) # we are searching for the best recursion expansion - keep on improving - # both `doActions` cases must be tracked separately here! + # both `do_actions` cases must be tracked separately here! prev_loc, prev_peek = memo[peek_key] = ( loc - 1, ParseException( instring, loc, "Forward recursion without base case", self ), ) - if doActions: + if do_actions: memo[act_key] = memo[peek_key] while True: try: new_loc, new_peek = super().parseImpl(instring, loc, False) except ParseException: - # we failed before getting any match – do not hide the error + # we failed before getting any match - do not hide the error if isinstance(prev_peek, Exception): raise new_loc, new_peek = prev_loc, prev_peek # the match did not get better: we are done if new_loc <= prev_loc: - if doActions: - # replace the match for doActions=False as well, + if do_actions: + # replace the match for do_actions=False as well, # in case the action did backtrack prev_loc, prev_result = memo[peek_key] = memo[act_key] del memo[peek_key], memo[act_key] - return prev_loc, prev_result.copy() + return prev_loc, copy.copy(prev_result) del memo[peek_key] - return prev_loc, prev_peek.copy() + return prev_loc, copy.copy(prev_peek) # the match did get better: see if we can improve further - if doActions: + if do_actions: try: memo[act_key] = super().parseImpl(instring, loc, True) except ParseException as e: @@ -5535,10 +6324,16 @@ def parseImpl(self, instring, loc, doActions=True): prev_loc, prev_peek = memo[peek_key] = new_loc, new_peek def leave_whitespace(self, recursive: bool = True) -> ParserElement: + """ + Extends ``leave_whitespace`` defined in base class. + """ self.skipWhitespace = False return self def ignore_whitespace(self, recursive: bool = True) -> ParserElement: + """ + Extends ``ignore_whitespace`` defined in base class. + """ self.skipWhitespace = True return self @@ -5552,7 +6347,7 @@ def streamline(self) -> ParserElement: def validate(self, validateTrace=None) -> None: warnings.warn( "ParserElement.validate() is deprecated, and should not be used to check for left recursion", - DeprecationWarning, + PyparsingDeprecationWarning, stacklevel=2, ) if validateTrace is None: @@ -5566,19 +6361,27 @@ def validate(self, validateTrace=None) -> None: def _generateDefaultName(self) -> str: # Avoid infinite recursion by setting a temporary _defaultName + save_default_name = self._defaultName self._defaultName = ": ..." # Use the string representation of main expression. - retString = "..." try: if self.expr is not None: - retString = str(self.expr)[:1000] + ret_string = str(self.expr)[:1000] else: - retString = "None" - finally: - return f"{type(self).__name__}: {retString}" + ret_string = "None" + except Exception: + ret_string = "..." + + self._defaultName = save_default_name + return f"{type(self).__name__}: {ret_string}" def copy(self) -> ParserElement: + """ + Returns a copy of this expression. + + Generally only used internally by pyparsing. + """ if self.expr is not None: return super().copy() else: @@ -5586,7 +6389,7 @@ def copy(self) -> ParserElement: ret <<= self return ret - def _setResultsName(self, name, list_all_matches=False): + def _setResultsName(self, name, list_all_matches=False) -> ParserElement: # fmt: off if ( __diag__.warn_name_set_on_empty_Forward @@ -5598,7 +6401,7 @@ def _setResultsName(self, name, list_all_matches=False): f" setting results name {name!r} on {type(self).__name__} expression" " that has no contained expression" ) - warnings.warn(warning, stacklevel=3) + warnings.warn(warning, PyparsingDiagnosticWarning, stacklevel=3) # fmt: on return super()._setResultsName(name, list_all_matches) @@ -5612,10 +6415,10 @@ def _setResultsName(self, name, list_all_matches=False): class TokenConverter(ParseElementEnhance): """ - Abstract subclass of :class:`ParseExpression`, for converting parsed results. + Abstract subclass of :class:`ParseElementEnhance`, for converting parsed results. """ - def __init__(self, expr: Union[ParserElement, str], savelist=False): + def __init__(self, expr: Union[ParserElement, str], savelist=False) -> None: super().__init__(expr) # , savelist) self.saveAsList = False @@ -5626,17 +6429,26 @@ class Combine(TokenConverter): input string; this can be disabled by specifying ``'adjacent=False'`` in the constructor. - Example:: + Example: + + .. doctest:: + + >>> real = Word(nums) + '.' + Word(nums) + >>> print(real.parse_string('3.1416')) + ['3', '.', '1416'] - real = Word(nums) + '.' + Word(nums) - print(real.parse_string('3.1416')) # -> ['3', '.', '1416'] - # will also erroneously match the following - print(real.parse_string('3. 1416')) # -> ['3', '.', '1416'] + >>> # will also erroneously match the following + >>> print(real.parse_string('3. 1416')) + ['3', '.', '1416'] - real = Combine(Word(nums) + '.' + Word(nums)) - print(real.parse_string('3.1416')) # -> ['3.1416'] - # no match when there are internal spaces - print(real.parse_string('3. 1416')) # -> Exception: Expected W:(0123...) + >>> real = Combine(Word(nums) + '.' + Word(nums)) + >>> print(real.parse_string('3.1416')) + ['3.1416'] + + >>> # no match when there are internal spaces + >>> print(real.parse_string('3. 1416')) + Traceback (most recent call last): + ParseException: Expected W:(0123...) """ def __init__( @@ -5646,7 +6458,7 @@ def __init__( adjacent: bool = True, *, joinString: typing.Optional[str] = None, - ): + ) -> None: super().__init__(expr) joinString = joinString if joinString is not None else join_string # suppress whitespace-stripping in contained parse expressions, but re-enable it on the Combine itself @@ -5658,6 +6470,11 @@ def __init__( self.callPreparse = True def ignore(self, other) -> ParserElement: + """ + Define expression to be ignored (e.g., comments) while doing pattern + matching; may be called repeatedly, to define multiple comment or other + ignorable patterns. + """ if self.adjacent: ParserElement.ignore(self, other) else: @@ -5684,21 +6501,23 @@ class Group(TokenConverter): The optional ``aslist`` argument when set to True will return the parsed tokens as a Python list instead of a pyparsing ParseResults. - Example:: + Example: - ident = Word(alphas) - num = Word(nums) - term = ident | num - func = ident + Opt(DelimitedList(term)) - print(func.parse_string("fn a, b, 100")) - # -> ['fn', 'a', 'b', '100'] + .. doctest:: - func = ident + Group(Opt(DelimitedList(term))) - print(func.parse_string("fn a, b, 100")) - # -> ['fn', ['a', 'b', '100']] + >>> ident = Word(alphas) + >>> num = Word(nums) + >>> term = ident | num + >>> func = ident + Opt(DelimitedList(term)) + >>> print(func.parse_string("fn a, b, 100")) + ['fn', 'a', 'b', '100'] + + >>> func = ident + Group(Opt(DelimitedList(term))) + >>> print(func.parse_string("fn a, b, 100")) + ['fn', ['a', 'b', '100']] """ - def __init__(self, expr: ParserElement, aslist: bool = False): + def __init__(self, expr: ParserElement, aslist: bool = False) -> None: super().__init__(expr) self.saveAsList = True self._asPythonList = aslist @@ -5706,7 +6525,7 @@ def __init__(self, expr: ParserElement, aslist: bool = False): def postParse(self, instring, loc, tokenlist): if self._asPythonList: return ParseResults.List( - tokenlist.asList() + tokenlist.as_list() if isinstance(tokenlist, ParseResults) else list(tokenlist) ) @@ -5723,40 +6542,53 @@ class Dict(TokenConverter): The optional ``asdict`` argument when set to True will return the parsed tokens as a Python dict instead of a pyparsing ParseResults. - Example:: - - data_word = Word(alphas) - label = data_word + FollowedBy(':') - - text = "shape: SQUARE posn: upper left color: light blue texture: burlap" - attr_expr = (label + Suppress(':') + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join)) + Example: - # print attributes as plain groups - print(attr_expr[1, ...].parse_string(text).dump()) + .. doctest:: - # instead of OneOrMore(expr), parse using Dict(Group(expr)[1, ...]) - Dict will auto-assign names - result = Dict(Group(attr_expr)[1, ...]).parse_string(text) - print(result.dump()) + >>> data_word = Word(alphas) + >>> label = data_word + FollowedBy(':') - # access named fields as dict entries, or output as dict - print(result['shape']) - print(result.as_dict()) + >>> attr_expr = ( + ... label + Suppress(':') + ... + OneOrMore(data_word, stop_on=label) + ... .set_parse_action(' '.join) + ... ) - prints:: + >>> text = "shape: SQUARE posn: upper left color: light blue texture: burlap" + >>> # print attributes as plain groups + >>> print(attr_expr[1, ...].parse_string(text).dump()) ['shape', 'SQUARE', 'posn', 'upper left', 'color', 'light blue', 'texture', 'burlap'] + + # instead of OneOrMore(expr), parse using Dict(Group(expr)[1, ...]) + # Dict will auto-assign names. + >>> result = Dict(Group(attr_expr)[1, ...]).parse_string(text) + >>> print(result.dump()) [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'light blue'], ['texture', 'burlap']] - color: 'light blue' - posn: 'upper left' - shape: 'SQUARE' - texture: 'burlap' + [0]: + ['shape', 'SQUARE'] + [1]: + ['posn', 'upper left'] + [2]: + ['color', 'light blue'] + [3]: + ['texture', 'burlap'] + + # access named fields as dict entries, or output as dict + >>> print(result['shape']) SQUARE - {'color': 'light blue', 'posn': 'upper left', 'texture': 'burlap', 'shape': 'SQUARE'} + >>> print(result.as_dict()) + {'shape': 'SQUARE', 'posn': 'upper left', 'color': 'light blue', 'texture': 'burlap'} See more examples at :class:`ParseResults` of accessing fields by results name. """ - def __init__(self, expr: ParserElement, asdict: bool = False): + def __init__(self, expr: ParserElement, asdict: bool = False) -> None: super().__init__(expr) self.saveAsList = True self._asPythonDict = asdict @@ -5804,46 +6636,45 @@ def postParse(self, instring, loc, tokenlist): class Suppress(TokenConverter): """Converter for ignoring the results of a parsed expression. - Example:: + Example: - source = "a, b, c,d" - wd = Word(alphas) - wd_list1 = wd + (',' + wd)[...] - print(wd_list1.parse_string(source)) + .. doctest:: + + >>> source = "a, b, c,d" + >>> wd = Word(alphas) + >>> wd_list1 = wd + (',' + wd)[...] + >>> print(wd_list1.parse_string(source)) + ['a', ',', 'b', ',', 'c', ',', 'd'] # often, delimiters that are useful during parsing are just in the # way afterward - use Suppress to keep them out of the parsed output - wd_list2 = wd + (Suppress(',') + wd)[...] - print(wd_list2.parse_string(source)) + >>> wd_list2 = wd + (Suppress(',') + wd)[...] + >>> print(wd_list2.parse_string(source)) + ['a', 'b', 'c', 'd'] # Skipped text (using '...') can be suppressed as well - source = "lead in START relevant text END trailing text" - start_marker = Keyword("START") - end_marker = Keyword("END") - find_body = Suppress(...) + start_marker + ... + end_marker - print(find_body.parse_string(source) - - prints:: - - ['a', ',', 'b', ',', 'c', ',', 'd'] - ['a', 'b', 'c', 'd'] + >>> source = "lead in START relevant text END trailing text" + >>> start_marker = Keyword("START") + >>> end_marker = Keyword("END") + >>> find_body = Suppress(...) + start_marker + ... + end_marker + >>> print(find_body.parse_string(source)) ['START', 'relevant text ', 'END'] (See also :class:`DelimitedList`.) """ - def __init__(self, expr: Union[ParserElement, str], savelist: bool = False): + def __init__(self, expr: Union[ParserElement, str], savelist: bool = False) -> None: if expr is ...: expr = _PendingSkip(NoMatch()) super().__init__(expr) - def __add__(self, other) -> "ParserElement": + def __add__(self, other) -> ParserElement: if isinstance(self.expr, _PendingSkip): return Suppress(SkipTo(other)) + other return super().__add__(other) - def __sub__(self, other) -> "ParserElement": + def __sub__(self, other) -> ParserElement: if isinstance(self.expr, _PendingSkip): return Suppress(SkipTo(other)) - other @@ -5856,6 +6687,7 @@ def suppress(self) -> ParserElement: return self +# XXX: Example needs to be re-done for updated output def trace_parse_action(f: ParseAction) -> ParseAction: """Decorator for debugging parse actions. @@ -5864,7 +6696,18 @@ def trace_parse_action(f: ParseAction) -> ParseAction: When the parse action completes, the decorator will print ``"<<"`` followed by the returned value, or any exception that the parse action raised. - Example:: + Example: + + .. testsetup:: stderr + + import sys + sys.stderr = sys.stdout + + .. testcleanup:: stderr + + sys.stderr = sys.__stderr__ + + .. testcode:: stderr wd = Word(alphas) @@ -5875,11 +6718,18 @@ def remove_duplicate_chars(tokens): wds = wd[1, ...].set_parse_action(remove_duplicate_chars) print(wds.parse_string("slkdjs sld sldd sdlf sdljf")) - prints:: + prints: - >>entering remove_duplicate_chars(line: 'slkdjs sld sldd sdlf sdljf', 0, (['slkdjs', 'sld', 'sldd', 'sdlf', 'sdljf'], {})) + .. testoutput:: stderr + :options: +NORMALIZE_WHITESPACE + + >>entering remove_duplicate_chars(line: 'slkdjs sld sldd sdlf sdljf', + 0, ParseResults(['slkdjs', 'sld', 'sldd', 'sdlf', 'sdljf'], {})) < str: - any combination of the above (``'aeiouy'``, ``'a-zA-Z0-9_$'``, etc.) """ - _expanded = lambda p: ( - p - if not isinstance(p, ParseResults) - else "".join(chr(c) for c in range(ord(p[0]), ord(p[1]) + 1)) - ) + + def _expanded(p): + if isinstance(p, ParseResults): + yield from (chr(c) for c in range(ord(p[0]), ord(p[1]) + 1)) + else: + yield p + try: - return "".join(_expanded(part) for part in _reBracketExpr.parse_string(s).body) + return "".join( + [c for part in _reBracketExpr.parse_string(s).body for c in _expanded(part)] + ) except Exception as e: return "" @@ -6017,11 +6873,17 @@ def autoname_elements() -> None: Utility to simplify mass-naming of parser elements, for generating railroad diagram with named subdiagrams. """ - calling_frame = sys._getframe().f_back + + # guard against _getframe not being implemented in the current Python + getframe_fn = getattr(sys, "_getframe", lambda _: None) + calling_frame = getframe_fn(1) if calling_frame is None: return + + # find all locals in the calling frame that are ParserElements calling_frame = typing.cast(types.FrameType, calling_frame) for name, var in calling_frame.f_locals.items(): + # if no custom name defined, set the name to the var name if isinstance(var, ParserElement) and not var.customName: var.set_name(name) @@ -6043,6 +6905,8 @@ def autoname_elements() -> None: ) ).set_name("quoted string using single or double quotes") +# XXX: Is there some way to make this show up in API docs? +# .. versionadded:: 3.1.0 python_quoted_string = Combine( (Regex(r'"""(?:[^"\\]|""(?!")|"(?!"")|\\.)*', flags=re.MULTILINE) + '"""').set_name( "multiline double quoted string" @@ -6066,11 +6930,11 @@ def autoname_elements() -> None: # build list of built-in expressions, for future reference if a global default value # gets updated -_builtin_exprs: List[ParserElement] = [ +_builtin_exprs: list[ParserElement] = [ v for v in vars().values() if isinstance(v, ParserElement) ] -# backward compatibility names +# Compatibility synonyms # fmt: off sglQuotedString = sgl_quoted_string dblQuotedString = dbl_quoted_string diff --git a/python/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py b/python/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py index 700d0b561..b8baa47d1 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/diagram/__init__.py @@ -1,20 +1,21 @@ # mypy: ignore-errors +from __future__ import annotations + +import itertools import railroad import pyparsing +import dataclasses import typing from typing import ( - List, - NamedTuple, Generic, TypeVar, - Dict, Callable, - Set, Iterable, ) from jinja2 import Template from io import StringIO import inspect +import re jinja2_template_source = """\ @@ -36,10 +37,11 @@ {% endif %} + {{ body | safe }} {% for diagram in diagrams %}
-

{{ diagram.title }}

+

{{ diagram.title }}

{{ diagram.text }}
{{ diagram.svg }} @@ -54,14 +56,55 @@ template = Template(jinja2_template_source) -# Note: ideally this would be a dataclass, but we're supporting Python 3.5+ so we can't do this yet -NamedDiagram = NamedTuple( - "NamedDiagram", - [("name", str), ("diagram", typing.Optional[railroad.DiagramItem]), ("index", int)], -) -""" -A simple structure for associating a name with a railroad diagram -""" + +_bookmark_lookup = {} +_bookmark_ids = itertools.count(start=1) + +def _make_bookmark(s: str) -> str: + """ + Converts a string into a valid HTML bookmark (ID or anchor name). + """ + if s in _bookmark_lookup: + return _bookmark_lookup[s] + + # Replace invalid characters with hyphens and ensure only valid characters + bookmark = re.sub(r'[^a-zA-Z0-9-]+', '-', s) + + # Ensure it starts with a letter by adding 'z' if necessary + if not bookmark[:1].isalpha(): + bookmark = f"z{bookmark}" + + # Convert to lowercase and strip hyphens + bookmark = bookmark.lower().strip('-') + + _bookmark_lookup[s] = bookmark = f"{bookmark}-{next(_bookmark_ids):04d}" + + return bookmark + + +def _collapse_verbose_regex(regex_str: str) -> str: + if "\n" not in regex_str: + return regex_str + collapsed = pyparsing.Regex(r"#.*$").suppress().transform_string(regex_str) + collapsed = re.sub(r"\s*\n\s*", "", collapsed) + return collapsed + + +@dataclasses.dataclass +class NamedDiagram: + """ + A simple structure for associating a name with a railroad diagram + """ + + name: str + index: int + diagram: railroad.DiagramItem = None + + @property + def bookmark(self): + bookmark = _make_bookmark(self.name) + return bookmark + T = TypeVar("T") @@ -69,15 +112,20 @@ class EachItem(railroad.Group): """ Custom railroad item to compose a: - - Group containing a - - OneOrMore containing a - - Choice of the elements in the Each + + - :class:`railroad.Group` containing a + + - :class:`railroad.OneOrMore` containing a + + - :class:`railroad.Choice` of the elements in the + :class:`railroad.Each` + with the group label indicating that all must be matched """ all_label = "[ALL]" - def __init__(self, *items): + def __init__(self, *items) -> None: choice_item = railroad.Choice(len(items) - 1, *items) one_or_more_item = railroad.OneOrMore(item=choice_item) super().__init__(one_or_more_item, label=self.all_label) @@ -88,8 +136,8 @@ class AnnotatedItem(railroad.Group): Simple subclass of Group that creates an annotation label """ - def __init__(self, label: str, item): - super().__init__(item=item, label="[{}]".format(label) if label else label) + def __init__(self, label: str, item) -> None: + super().__init__(item=item, label=f"[{label}]" if label else "") class EditablePartial(Generic[T]): @@ -101,16 +149,17 @@ class EditablePartial(Generic[T]): # We need this here because the railroad constructors actually transform the data, so can't be called until the # entire tree is assembled - def __init__(self, func: Callable[..., T], args: list, kwargs: dict): + def __init__(self, func: Callable[..., T], args: list, kwargs: dict) -> None: self.func = func self.args = args self.kwargs = kwargs @classmethod - def from_call(cls, func: Callable[..., T], *args, **kwargs) -> "EditablePartial[T]": + def from_call(cls, func: Callable[..., T], *args, **kwargs) -> EditablePartial[T]: """ - If you call this function in the same way that you would call the constructor, it will store the arguments - as you expect. For example EditablePartial.from_call(Fraction, 1, 3)() == Fraction(1, 3) + If you call this function in the same way that you would call the constructor, + it will store the arguments as you expect. For example + ``EditablePartial.from_call(Fraction, 1, 3)() == Fraction(1, 3)`` """ return EditablePartial(func=func, args=list(args), kwargs=kwargs) @@ -134,9 +183,11 @@ def __call__(self) -> T: return self.func(*args, **kwargs) -def railroad_to_html(diagrams: List[NamedDiagram], embed=False, **kwargs) -> str: +def railroad_to_html(diagrams: list[NamedDiagram], embed=False, **kwargs) -> str: """ - Given a list of NamedDiagram, produce a single HTML string that visualises those diagrams + Given a list of :class:`NamedDiagram`, produce a single HTML string + that visualises those diagrams. + :params kwargs: kwargs to be passed in to the template """ data = [] @@ -145,19 +196,23 @@ def railroad_to_html(diagrams: List[NamedDiagram], embed=False, **kwargs) -> str continue io = StringIO() try: - css = kwargs.get('css') + css = kwargs.get("css") diagram.diagram.writeStandalone(io.write, css=css) except AttributeError: diagram.diagram.writeSvg(io.write) title = diagram.name if diagram.index == 0: title += " (root)" - data.append({"title": title, "text": "", "svg": io.getvalue()}) + data.append( + { + "title": title, "text": "", "svg": io.getvalue(), "bookmark": diagram.bookmark + } + ) return template.render(diagrams=data, embed=embed, **kwargs) -def resolve_partial(partial: "EditablePartial[T]") -> T: +def resolve_partial(partial: EditablePartial[T]) -> T: """ Recursively resolves a collection of Partials into whatever type they are """ @@ -179,18 +234,27 @@ def to_railroad( vertical: int = 3, show_results_names: bool = False, show_groups: bool = False, -) -> List[NamedDiagram]: + show_hidden: bool = False, +) -> list[NamedDiagram]: """ Convert a pyparsing element tree into a list of diagrams. This is the recommended entrypoint to diagram creation if you want to access the Railroad tree before it is converted to HTML + :param element: base element of the parser being diagrammed - :param diagram_kwargs: kwargs to pass to the Diagram() constructor - :param vertical: (optional) - int - limit at which number of alternatives should be - shown vertically instead of horizontally - :param show_results_names - bool to indicate whether results name annotations should be - included in the diagram - :param show_groups - bool to indicate whether groups should be highlighted with an unlabeled - surrounding box + + :param diagram_kwargs: kwargs to pass to the :meth:`Diagram` constructor + + :param vertical: (optional) int - limit at which number of alternatives + should be shown vertically instead of horizontally + + :param show_results_names: bool to indicate whether results name + annotations should be included in the diagram + + :param show_groups: bool to indicate whether groups should be highlighted + with an unlabeled surrounding box + + :param show_hidden: bool to indicate whether internal elements that are + typically hidden should be shown """ # Convert the whole tree underneath the root lookup = ConverterState(diagram_kwargs=diagram_kwargs or {}) @@ -201,6 +265,7 @@ def to_railroad( vertical=vertical, show_results_names=show_results_names, show_groups=show_groups, + show_hidden=show_hidden, ) root_id = id(element) @@ -243,40 +308,31 @@ def _should_vertical( return len(_visible_exprs(exprs)) >= specification +@dataclasses.dataclass class ElementState: """ State recorded for an individual pyparsing Element """ - # Note: this should be a dataclass, but we have to support Python 3.5 - def __init__( - self, - element: pyparsing.ParserElement, - converted: EditablePartial, - parent: EditablePartial, - number: int, - name: str = None, - parent_index: typing.Optional[int] = None, - ): - #: The pyparsing element that this represents - self.element: pyparsing.ParserElement = element - #: The name of the element - self.name: typing.Optional[str] = name - #: The output Railroad element in an unconverted state - self.converted: EditablePartial = converted - #: The parent Railroad element, which we store so that we can extract this if it's duplicated - self.parent: EditablePartial = parent - #: The order in which we found this element, used for sorting diagrams if this is extracted into a diagram - self.number: int = number - #: The index of this inside its parent - self.parent_index: typing.Optional[int] = parent_index - #: If true, we should extract this out into a subdiagram - self.extract: bool = False - #: If true, all of this element's children have been filled out - self.complete: bool = False + #: The pyparsing element that this represents + element: pyparsing.ParserElement + #: The output Railroad element in an unconverted state + converted: EditablePartial + #: The parent Railroad element, which we store so that we can extract this if it's duplicated + parent: EditablePartial + #: The order in which we found this element, used for sorting diagrams if this is extracted into a diagram + number: int + #: The name of the element + name: str = None + #: The index of this inside its parent + parent_index: typing.Optional[int] = None + #: If true, we should extract this out into a subdiagram + extract: bool = False + #: If true, all of this element's children have been filled out + complete: bool = False def mark_for_extraction( - self, el_id: int, state: "ConverterState", name: str = None, force: bool = False + self, el_id: int, state: ConverterState, name: str = None, force: bool = False ): """ Called when this instance has been seen twice, and thus should eventually be extracted into a sub-diagram @@ -309,19 +365,18 @@ class ConverterState: """ Stores some state that persists between recursions into the element tree """ + index_generator = itertools.count(start=1) - def __init__(self, diagram_kwargs: typing.Optional[dict] = None): + def __init__(self, diagram_kwargs: typing.Optional[dict] = None) -> None: #: A dictionary mapping ParserElements to state relating to them - self._element_diagram_states: Dict[int, ElementState] = {} + self._element_diagram_states: dict[int, ElementState] = {} #: A dictionary mapping ParserElement IDs to subdiagrams generated from them - self.diagrams: Dict[int, EditablePartial[NamedDiagram]] = {} - #: The index of the next unnamed element - self.unnamed_index: int = 1 + self.diagrams: dict[int, EditablePartial[NamedDiagram]] = {} #: The index of the next element. This is used for sorting self.index: int = 0 #: Shared kwargs that are used to customize the construction of diagrams self.diagram_kwargs: dict = diagram_kwargs or {} - self.extracted_diagram_names: Set[str] = set() + self.extracted_diagram_names: set[str] = set() def __setitem__(self, key: int, value: ElementState): self._element_diagram_states[key] = value @@ -335,19 +390,17 @@ def __delitem__(self, key: int): def __contains__(self, key: int): return key in self._element_diagram_states - def generate_unnamed(self) -> int: - """ - Generate a number used in the name of an otherwise unnamed diagram - """ - self.unnamed_index += 1 - return self.unnamed_index + def get(self, key, default=None): + try: + return self[key] + except KeyError: + return default def generate_index(self) -> int: """ Generate a number used to index a diagram """ - self.index += 1 - return self.index + return next(self.index_generator) def extract_into_diagram(self, el_id: int): """ @@ -359,7 +412,8 @@ def extract_into_diagram(self, el_id: int): # Replace the original definition of this element with a regular block if position.parent: - ret = EditablePartial.from_call(railroad.NonTerminal, text=position.name) + href = f"#{_make_bookmark(position.name)}" + ret = EditablePartial.from_call(railroad.NonTerminal, text=position.name, href=href) if "item" in position.parent.kwargs: position.parent.kwargs["item"] = ret elif "items" in position.parent.kwargs: @@ -408,6 +462,7 @@ def _inner( name_hint: str = None, show_results_names: bool = False, show_groups: bool = False, + show_hidden: bool = False, ) -> typing.Optional[EditablePartial]: ret = fn( element, @@ -418,6 +473,7 @@ def _inner( name_hint, show_results_names, show_groups, + show_hidden, ) # apply annotation for results name, if present @@ -425,9 +481,11 @@ def _inner( element_results_name = element.resultsName if element_results_name: # add "*" to indicate if this is a "list all results" name - element_results_name += "" if element.modalResults else "*" + modal_tag = "" if element.modalResults else "*" ret = EditablePartial.from_call( - railroad.Group, item=ret, label=element_results_name + railroad.Group, + item=ret, + label=f"{repr(element_results_name)}{modal_tag}", ) return ret @@ -444,7 +502,7 @@ def _visible_exprs(exprs: Iterable[pyparsing.ParserElement]): return [ e for e in exprs - if not (e.customName or e.resultsName or isinstance(e, non_diagramming_exprs)) + if not isinstance(e, non_diagramming_exprs) ] @@ -458,6 +516,7 @@ def _to_diagram_element( name_hint: str = None, show_results_names: bool = False, show_groups: bool = False, + show_hidden: bool = False, ) -> typing.Optional[EditablePartial]: """ Recursively converts a PyParsing Element to a railroad Element @@ -469,8 +528,9 @@ def _to_diagram_element( do so :param name_hint: If provided, this will override the generated name :param show_results_names: bool flag indicating whether to add annotations for results names - :returns: The converted version of the input element, but as a Partial that hasn't yet been constructed :param show_groups: bool flag indicating whether to show groups using bounding box + :param show_hidden: bool flag indicating whether to show elements that are typically hidden + :returns: The converted version of the input element, but as a Partial that hasn't yet been constructed """ exprs = element.recurse() name = name_hint or element.customName or type(element).__name__ @@ -486,8 +546,10 @@ def _to_diagram_element( element, ( # pyparsing.TokenConverter, - # pyparsing.Forward, + pyparsing.Forward, pyparsing.Located, + pyparsing.AtStringStart, + pyparsing.AtLineStart, ), ): # However, if this element has a useful custom name, and its child does not, we can pass it on to the child @@ -506,35 +568,44 @@ def _to_diagram_element( name_hint=propagated_name, show_results_names=show_results_names, show_groups=show_groups, + show_hidden=show_hidden, ) # If the element isn't worth extracting, we always treat it as the first time we say it if _worth_extracting(element): - if el_id in lookup: + looked_up = lookup.get(el_id) + if looked_up and looked_up.name is not None: # If we've seen this element exactly once before, we are only just now finding out that it's a duplicate, # so we have to extract it into a new diagram. - looked_up = lookup[el_id] looked_up.mark_for_extraction(el_id, lookup, name=name_hint) - ret = EditablePartial.from_call(railroad.NonTerminal, text=looked_up.name) + href = f"#{_make_bookmark(looked_up.name)}" + ret = EditablePartial.from_call(railroad.NonTerminal, text=looked_up.name, href=href) return ret elif el_id in lookup.diagrams: # If we have seen the element at least twice before, and have already extracted it into a subdiagram, we # just put in a marker element that refers to the sub-diagram + text = lookup.diagrams[el_id].kwargs["name"] ret = EditablePartial.from_call( - railroad.NonTerminal, text=lookup.diagrams[el_id].kwargs["name"] + railroad.NonTerminal, text=text, href=f"#{_make_bookmark(text)}" ) return ret # Recursively convert child elements # Here we find the most relevant Railroad element for matching pyparsing Element # We use ``items=[]`` here to hold the place for where the child elements will go once created + + # see if this element is normally hidden, and whether hidden elements are desired + # if not, just return None + if not element.show_in_diagram and not show_hidden: + return None + if isinstance(element, pyparsing.And): # detect And's created with ``expr*N`` notation - for these use a OneOrMore with a repeat # (all will have the same name, and resultsName) if not exprs: return None - if len(set((e.name, e.resultsName) for e in exprs)) == 1: + if len(set((e.name, e.resultsName) for e in exprs)) == 1 and len(exprs) > 2: ret = EditablePartial.from_call( railroad.OneOrMore, item="", repeat=str(len(exprs)) ) @@ -563,7 +634,9 @@ def _to_diagram_element( if show_groups: ret = EditablePartial.from_call(AnnotatedItem, label="", item="") else: - ret = EditablePartial.from_call(railroad.Group, label="", item="") + ret = EditablePartial.from_call( + railroad.Group, item=None, label=element_results_name + ) elif isinstance(element, pyparsing.TokenConverter): label = type(element).__name__.lower() if label == "tokenconverter": @@ -573,13 +646,39 @@ def _to_diagram_element( elif isinstance(element, pyparsing.Opt): ret = EditablePartial.from_call(railroad.Optional, item="") elif isinstance(element, pyparsing.OneOrMore): - ret = EditablePartial.from_call(railroad.OneOrMore, item="") + if element.not_ender is not None: + args = [ + parent, + lookup, + vertical, + index, + name_hint, + show_results_names, + show_groups, + show_hidden, + ] + return _to_diagram_element( + (~element.not_ender.expr + element.expr)[1, ...].set_name(element.name), + *args, + ) + ret = EditablePartial.from_call(railroad.OneOrMore, item=None) elif isinstance(element, pyparsing.ZeroOrMore): + if element.not_ender is not None: + args = [ + parent, + lookup, + vertical, + index, + name_hint, + show_results_names, + show_groups, + show_hidden, + ] + return _to_diagram_element( + (~element.not_ender.expr + element.expr)[...].set_name(element.name), + *args, + ) ret = EditablePartial.from_call(railroad.ZeroOrMore, item="") - elif isinstance(element, pyparsing.Group): - ret = EditablePartial.from_call( - railroad.Group, item=None, label=element_results_name - ) elif isinstance(element, pyparsing.Empty) and not element.customName: # Skip unnamed "Empty" elements ret = None @@ -587,6 +686,9 @@ def _to_diagram_element( ret = EditablePartial.from_call(railroad.Sequence, items=[]) elif len(exprs) > 0 and not element_results_name: ret = EditablePartial.from_call(railroad.Group, item="", label=name) + elif isinstance(element, pyparsing.Regex): + collapsed_patt = _collapse_verbose_regex(element.pattern) + ret = EditablePartial.from_call(railroad.Terminal, collapsed_patt) elif len(exprs) > 0: ret = EditablePartial.from_call(railroad.Sequence, items=[]) else: @@ -621,6 +723,7 @@ def _to_diagram_element( index=i, show_results_names=show_results_names, show_groups=show_groups, + show_hidden=show_hidden, ) # Some elements don't need to be shown in the diagram @@ -649,8 +752,10 @@ def _to_diagram_element( if el_id in lookup and lookup[el_id].extract and lookup[el_id].complete: lookup.extract_into_diagram(el_id) if ret is not None: + text = lookup.diagrams[el_id].kwargs["name"] + href = f"#{_make_bookmark(text)}" ret = EditablePartial.from_call( - railroad.NonTerminal, text=lookup.diagrams[el_id].kwargs["name"] + railroad.NonTerminal, text=text, href=href ) return ret diff --git a/python/mrchem/input_parser/plumbing/pyparsing/exceptions.py b/python/mrchem/input_parser/plumbing/pyparsing/exceptions.py index 1aaea56f5..237ca2ebf 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/exceptions.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/exceptions.py @@ -1,17 +1,23 @@ # exceptions.py +from __future__ import annotations +import copy import re import sys import typing +import warnings +from functools import cached_property +from .warnings import PyparsingDeprecationWarning +from .unicode import pyparsing_unicode as ppu from .util import ( + _collapse_string_to_ranges, col, + deprecate_argument, line, lineno, - _collapse_string_to_ranges, replaced_by_pep8, ) -from .unicode import pyparsing_unicode as ppu class _ExceptionWordUnicodeSet( @@ -21,7 +27,7 @@ class _ExceptionWordUnicodeSet( _extract_alphanums = _collapse_string_to_ranges(_ExceptionWordUnicodeSet.alphanums) -_exception_word_extractor = re.compile("([" + _extract_alphanums + "]{1,16})|.") +_exception_word_extractor = re.compile(fr"([{_extract_alphanums}]{{1,16}})|.") class ParseBaseException(Exception): @@ -31,7 +37,7 @@ class ParseBaseException(Exception): msg: str pstr: str parser_element: typing.Any # "ParserElement" - args: typing.Tuple[str, int, typing.Optional[str]] + args: tuple[str, int, typing.Optional[str]] __slots__ = ( "loc", @@ -49,19 +55,18 @@ def __init__( loc: int = 0, msg: typing.Optional[str] = None, elem=None, - ): - self.loc = loc + ) -> None: if msg is None: - self.msg = pstr - self.pstr = "" - else: - self.msg = msg - self.pstr = pstr + msg, pstr = pstr, "" + + self.loc = loc + self.msg = msg + self.pstr = pstr self.parser_element = elem self.args = (pstr, loc, msg) @staticmethod - def explain_exception(exc, depth=16): + def explain_exception(exc: Exception, depth: int = 16) -> str: """ Method to take an exception and translate the Python internal traceback into a list of the pyparsing expressions that caused the exception to be raised. @@ -82,17 +87,17 @@ def explain_exception(exc, depth=16): if depth is None: depth = sys.getrecursionlimit() - ret = [] + ret: list[str] = [] if isinstance(exc, ParseBaseException): ret.append(exc.line) - ret.append(" " * (exc.column - 1) + "^") + ret.append(f"{'^':>{exc.column}}") ret.append(f"{type(exc).__name__}: {exc}") - if depth <= 0: + if depth <= 0 or exc.__traceback__ is None: return "\n".join(ret) callers = inspect.getinnerframes(exc.__traceback__, context=depth) - seen = set() + seen: set[int] = set() for ff in callers[-depth:]: frm = ff[0] @@ -125,86 +130,123 @@ def explain_exception(exc, depth=16): return "\n".join(ret) @classmethod - def _from_exception(cls, pe): + def _from_exception(cls, pe) -> ParseBaseException: """ internal factory method to simplify creating one type of ParseException from another - avoids having __init__ signature conflicts among subclasses """ return cls(pe.pstr, pe.loc, pe.msg, pe.parser_element) - @property + @cached_property def line(self) -> str: """ Return the line of text where the exception occurred. """ return line(self.loc, self.pstr) - @property + @cached_property def lineno(self) -> int: """ Return the 1-based line number of text where the exception occurred. """ return lineno(self.loc, self.pstr) - @property + @cached_property def col(self) -> int: """ Return the 1-based column on the line of text where the exception occurred. """ return col(self.loc, self.pstr) - @property + @cached_property def column(self) -> int: """ Return the 1-based column on the line of text where the exception occurred. """ return col(self.loc, self.pstr) + @cached_property + def found(self) -> str: + if not self.pstr: + return "" + + if self.loc >= len(self.pstr): + return "end of text" + + # pull out next word at error location + found_match = _exception_word_extractor.match(self.pstr, self.loc) + if found_match is not None: + found_text = found_match[0] + else: + found_text = self.pstr[self.loc : self.loc + 1] + + return repr(found_text).replace(r"\\", "\\") + # pre-PEP8 compatibility @property def parserElement(self): + warnings.warn( + "parserElement is deprecated, use parser_element", + PyparsingDeprecationWarning, + stacklevel=2, + ) return self.parser_element @parserElement.setter def parserElement(self, elem): + warnings.warn( + "parserElement is deprecated, use parser_element", + PyparsingDeprecationWarning, + stacklevel=2, + ) self.parser_element = elem + def copy(self): + return copy.copy(self) + + def formatted_message(self) -> str: + """ + Output the formatted exception message. + Can be overridden to customize the message formatting or contents. + + .. versionadded:: 3.2.0 + """ + found_phrase = f", found {self.found}" if self.found else "" + return f"{self.msg}{found_phrase} (at char {self.loc}), (line:{self.lineno}, col:{self.column})" + def __str__(self) -> str: - if self.pstr: - if self.loc >= len(self.pstr): - foundstr = ", found end of text" - else: - # pull out next word at error location - found_match = _exception_word_extractor.match(self.pstr, self.loc) - if found_match is not None: - found = found_match.group(0) - else: - found = self.pstr[self.loc : self.loc + 1] - foundstr = (", found %r" % found).replace(r"\\", "\\") - else: - foundstr = "" - return f"{self.msg}{foundstr} (at char {self.loc}), (line:{self.lineno}, col:{self.column})" + """ + .. versionchanged:: 3.2.0 + Now uses :meth:`formatted_message` to format message. + """ + try: + return self.formatted_message() + except Exception as ex: + return ( + f"{type(self).__name__}: {self.msg}" + f" ({type(ex).__name__}: {ex} while formatting message)" + ) def __repr__(self): return str(self) def mark_input_line( - self, marker_string: typing.Optional[str] = None, *, markerString: str = ">!<" + self, marker_string: typing.Optional[str] = None, **kwargs ) -> str: """ Extracts the exception line from the input string, and marks the location of the exception with a special symbol. """ + markerString: str = deprecate_argument(kwargs, "markerString", ">!<") + markerString = marker_string if marker_string is not None else markerString line_str = self.line line_column = self.column - 1 if markerString: - line_str = "".join( - (line_str[:line_column], markerString, line_str[line_column:]) - ) + line_str = f"{line_str[:line_column]}{markerString}{line_str[line_column:]}" return line_str.strip() - def explain(self, depth=16) -> str: + def explain(self, depth: int = 16) -> str: """ Method to translate the Python internal traceback into a list of the pyparsing expressions that caused the exception to be raised. @@ -218,7 +260,9 @@ def explain(self, depth=16) -> str: Returns a multi-line string listing the ParserElements and/or function names in the exception's stack trace. - Example:: + Example: + + .. testcode:: # an expression to parse 3 integers expr = pp.Word(pp.nums) * 3 @@ -228,11 +272,13 @@ def explain(self, depth=16) -> str: except pp.ParseException as pe: print(pe.explain(depth=0)) - prints:: + prints: + + .. testoutput:: 123 456 A789 ^ - ParseException: Expected W:(0-9), found 'A' (at char 8), (line:1, col:9) + ParseException: Expected W:(0-9), found 'A789' (at char 8), (line:1, col:9) Note: the diagnostic output will include string representations of the expressions that failed to parse. These representations will be more helpful if you use `set_name` to @@ -245,6 +291,7 @@ def explain(self, depth=16) -> str: """ return self.explain_exception(self, depth) + # Compatibility synonyms # fmt: off markInputline = replaced_by_pep8("markInputline", mark_input_line) # fmt: on @@ -254,18 +301,21 @@ class ParseException(ParseBaseException): """ Exception thrown when a parse expression doesn't match the input string - Example:: + Example: + + .. testcode:: integer = Word(nums).set_name("integer") try: integer.parse_string("ABC") except ParseException as pe: - print(pe) - print(f"column: {pe.column}") + print(pe, f"column: {pe.column}") - prints:: + prints: - Expected integer (at char 0), (line:1, col:1) column: 1 + .. testoutput:: + + Expected integer, found 'ABC' (at char 0), (line:1, col:1) column: 1 """ @@ -288,12 +338,15 @@ class ParseSyntaxException(ParseFatalException): class RecursiveGrammarException(Exception): """ + .. deprecated:: 3.0.0 + Only used by the deprecated :meth:`ParserElement.validate`. + Exception thrown by :class:`ParserElement.validate` if the grammar could be left-recursive; parser may need to enable left recursion using :class:`ParserElement.enable_left_recursion` """ - def __init__(self, parseElementList): + def __init__(self, parseElementList) -> None: self.parseElementTrace = parseElementList def __str__(self) -> str: diff --git a/python/mrchem/input_parser/plumbing/pyparsing/helpers.py b/python/mrchem/input_parser/plumbing/pyparsing/helpers.py index dcfdb8fe4..ac9d725a0 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/helpers.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/helpers.py @@ -1,5 +1,6 @@ # helpers.py import html.entities +import operator import re import sys import typing @@ -10,18 +11,23 @@ _bslash, _flatten, _escape_regex_range_chars, + make_compressed_re, replaced_by_pep8, ) +def _suppression(expr: Union[ParserElement, str]) -> ParserElement: + # internal helper to avoid wrapping Suppress inside another Suppress + if isinstance(expr, Suppress): + return expr + return Suppress(expr) + + # # global helpers # def counted_array( - expr: ParserElement, - int_expr: typing.Optional[ParserElement] = None, - *, - intExpr: typing.Optional[ParserElement] = None, + expr: ParserElement, int_expr: typing.Optional[ParserElement] = None, **kwargs ) -> ParserElement: """Helper to define a counted list of expressions. @@ -36,28 +42,43 @@ def counted_array( If ``int_expr`` is specified, it should be a pyparsing expression that produces an integer value. - Example:: + Examples: + + .. doctest:: + + >>> counted_array(Word(alphas)).parse_string('2 ab cd ef') + ParseResults(['ab', 'cd'], {}) + + - In this parser, the leading integer value is given in binary, + '10' indicating that 2 values are in the array: - counted_array(Word(alphas)).parse_string('2 ab cd ef') # -> ['ab', 'cd'] + .. doctest:: - # in this parser, the leading integer value is given in binary, - # '10' indicating that 2 values are in the array - binary_constant = Word('01').set_parse_action(lambda t: int(t[0], 2)) - counted_array(Word(alphas), int_expr=binary_constant).parse_string('10 ab cd ef') # -> ['ab', 'cd'] + >>> binary_constant = Word('01').set_parse_action(lambda t: int(t[0], 2)) + >>> counted_array(Word(alphas), int_expr=binary_constant + ... ).parse_string('10 ab cd ef') + ParseResults(['ab', 'cd'], {}) - # if other fields must be parsed after the count but before the - # list items, give the fields results names and they will - # be preserved in the returned ParseResults: - count_with_metadata = integer + Word(alphas)("type") - typed_array = counted_array(Word(alphanums), int_expr=count_with_metadata)("items") - result = typed_array.parse_string("3 bool True True False") - print(result.dump()) + - If other fields must be parsed after the count but before the + list items, give the fields results names and they will + be preserved in the returned ParseResults: - # prints - # ['True', 'True', 'False'] - # - items: ['True', 'True', 'False'] - # - type: 'bool' + .. doctest:: + + >>> ppc = pyparsing.common + >>> count_with_metadata = ppc.integer + Word(alphas)("type") + >>> typed_array = counted_array(Word(alphanums), + ... int_expr=count_with_metadata)("items") + >>> result = typed_array.parse_string("3 bool True True False") + >>> print(result.dump()) + ['True', 'True', 'False'] + - items: ['True', 'True', 'False'] + - type: 'bool' """ + intExpr: typing.Optional[ParserElement] = deprecate_argument( + kwargs, "intExpr", None + ) + intExpr = intExpr or int_expr array_expr = Forward() @@ -82,9 +103,11 @@ def match_previous_literal(expr: ParserElement) -> ParserElement: the tokens matched in a previous expression, that is, it looks for a 'repeat' of a previous expression. For example:: - first = Word(nums) - second = match_previous_literal(first) - match_expr = first + ":" + second + .. testcode:: + + first = Word(nums) + second = match_previous_literal(first) + match_expr = first + ":" + second will match ``"1:1"``, but not ``"1:2"``. Because this matches a previous literal, will also match the leading @@ -107,19 +130,21 @@ def copy_token_to_repeater(s, l, t): tflat = _flatten(t.as_list()) rep << And(Literal(tt) for tt in tflat) - expr.add_parse_action(copy_token_to_repeater, callDuringTry=True) - rep.set_name("(prev) " + str(expr)) + expr.add_parse_action(copy_token_to_repeater, call_during_try=True) + rep.set_name(f"(prev) {expr}") return rep def match_previous_expr(expr: ParserElement) -> ParserElement: """Helper to define an expression that is indirectly defined from the tokens matched in a previous expression, that is, it looks for - a 'repeat' of a previous expression. For example:: + a 'repeat' of a previous expression. For example: + + .. testcode:: - first = Word(nums) - second = match_previous_expr(first) - match_expr = first + ":" + second + first = Word(nums) + second = match_previous_expr(first) + match_expr = first + ":" + second will match ``"1:1"``, but not ``"1:2"``. Because this matches by expressions, will *not* match the leading ``"1:1"`` @@ -141,10 +166,10 @@ def must_match_these_tokens(s, l, t): s, l, f"Expected {matchTokens}, found{theseTokens}" ) - rep.set_parse_action(must_match_these_tokens, callDuringTry=True) + rep.set_parse_action(must_match_these_tokens, call_during_try=True) - expr.add_parse_action(copy_token_to_repeater, callDuringTry=True) - rep.set_name("(prev) " + str(expr)) + expr.add_parse_action(copy_token_to_repeater, call_during_try=True) + rep.set_name(f"(prev) {expr}") return rep @@ -153,42 +178,46 @@ def one_of( caseless: bool = False, use_regex: bool = True, as_keyword: bool = False, - *, - useRegex: bool = True, - asKeyword: bool = False, + **kwargs, ) -> ParserElement: """Helper to quickly define a set of alternative :class:`Literal` s, and makes sure to do longest-first testing when there is a conflict, regardless of the input order, but returns a :class:`MatchFirst` for best performance. - Parameters: + :param strs: a string of space-delimited literals, or a collection of + string literals + :param caseless: treat all literals as caseless + :param use_regex: bool - as an optimization, will + generate a :class:`Regex` object; otherwise, will generate + a :class:`MatchFirst` object (if ``caseless=True`` or + ``as_keyword=True``, or if creating a :class:`Regex` raises an exception) + :param as_keyword: bool - enforce :class:`Keyword`-style matching on the + generated expressions + + Parameters ``asKeyword`` and ``useRegex`` are retained for pre-PEP8 + compatibility, but will be removed in a future release. + + Example: + + .. testcode:: + + comp_oper = one_of("< = > <= >= !=") + var = Word(alphas) + number = Word(nums) + term = var | number + comparison_expr = term + comp_oper + term + print(comparison_expr.search_string("B = 12 AA=23 B<=AA AA>12")) - - ``strs`` - a string of space-delimited literals, or a collection of - string literals - - ``caseless`` - treat all literals as caseless - (default= ``False``) - - ``use_regex`` - as an optimization, will - generate a :class:`Regex` object; otherwise, will generate - a :class:`MatchFirst` object (if ``caseless=True`` or ``as_keyword=True``, or if - creating a :class:`Regex` raises an exception) - (default= ``True``) - - ``as_keyword`` - enforce :class:`Keyword`-style matching on the - generated expressions - (default= ``False``) - - ``asKeyword`` and ``useRegex`` are retained for pre-PEP8 compatibility, - but will be removed in a future release - - Example:: - - comp_oper = one_of("< = > <= >= !=") - var = Word(alphas) - number = Word(nums) - term = var | number - comparison_expr = term + comp_oper + term - print(comparison_expr.search_string("B = 12 AA=23 B<=AA AA>12")) - - prints:: - - [['B', '=', '12'], ['AA', '=', '23'], ['B', '<=', 'AA'], ['AA', '>', '12']] + prints: + + .. testoutput:: + + [['B', '=', '12'], ['AA', '=', '23'], ['B', '<=', 'AA'], ['AA', '>', '12']] """ + useRegex: bool = deprecate_argument(kwargs, "useRegex", True) + asKeyword: bool = deprecate_argument(kwargs, "asKeyword", False) + asKeyword = asKeyword or as_keyword useRegex = useRegex and use_regex @@ -197,21 +226,21 @@ def one_of( and __diag__.warn_on_multiple_string_args_to_oneof ): warnings.warn( - "More than one string argument passed to one_of, pass" + "warn_on_multiple_string_args_to_oneof:" + " More than one string argument passed to one_of, pass" " choices as a list or space-delimited string", + PyparsingDiagnosticWarning, stacklevel=2, ) if caseless: - isequal = lambda a, b: a.upper() == b.upper() + is_equal = lambda a, b: a.upper() == b.upper() masks = lambda a, b: b.upper().startswith(a.upper()) - parseElementClass = CaselessKeyword if asKeyword else CaselessLiteral else: - isequal = lambda a, b: a == b + is_equal = operator.eq masks = lambda a, b: b.startswith(a) - parseElementClass = Keyword if asKeyword else Literal - symbols: List[str] = [] + symbols: list[str] if isinstance(strs, str_type): strs = typing.cast(str, strs) symbols = strs.split() @@ -224,20 +253,19 @@ def one_of( # reorder given symbols to take care to avoid masking longer choices with shorter ones # (but only if the given symbols are not just single characters) - if any(len(sym) > 1 for sym in symbols): - i = 0 - while i < len(symbols) - 1: - cur = symbols[i] - for j, other in enumerate(symbols[i + 1 :]): - if isequal(other, cur): - del symbols[i + j + 1] - break - if masks(cur, other): - del symbols[i + j + 1] - symbols.insert(i, other) - break - else: - i += 1 + i = 0 + while i < len(symbols) - 1: + cur = symbols[i] + for j, other in enumerate(symbols[i + 1 :]): + if is_equal(other, cur): + del symbols[i + j + 1] + break + if len(other) > len(cur) and masks(cur, other): + del symbols[i + j + 1] + symbols.insert(i, other) + break + else: + i += 1 if useRegex: re_flags: int = re.IGNORECASE if caseless else 0 @@ -253,7 +281,8 @@ def one_of( if asKeyword: patt = rf"\b(?:{patt})\b" - ret = Regex(patt, flags=re_flags).set_name(" | ".join(symbols)) + ret = Regex(patt, flags=re_flags) + ret.set_name(" | ".join(repr(s) for s in symbols)) if caseless: # add parse action to return symbols as specified, not in random @@ -265,16 +294,26 @@ def one_of( except re.error: warnings.warn( - "Exception creating Regex for one_of, building MatchFirst", stacklevel=2 + "Exception creating Regex for one_of, building MatchFirst", + PyparsingDiagnosticWarning, + stacklevel=2, ) - # last resort, just use MatchFirst - return MatchFirst(parseElementClass(sym) for sym in symbols).set_name( + # last resort, just use MatchFirst of Token class corresponding to caseless + # and asKeyword settings + CASELESS = KEYWORD = True + parse_element_class = { + (CASELESS, KEYWORD): CaselessKeyword, + (CASELESS, not KEYWORD): CaselessLiteral, + (not CASELESS, KEYWORD): Keyword, + (not CASELESS, not KEYWORD): Literal, + }[(caseless, asKeyword)] + return MatchFirst(parse_element_class(sym) for sym in symbols).set_name( " | ".join(symbols) ) -def dict_of(key: ParserElement, value: ParserElement) -> ParserElement: +def dict_of(key: ParserElement, value: ParserElement) -> Dict: """Helper to easily and clearly define a dictionary by specifying the respective patterns for the key and value. Takes care of defining the :class:`Dict`, :class:`ZeroOrMore`, and @@ -284,38 +323,55 @@ def dict_of(key: ParserElement, value: ParserElement) -> ParserElement: pattern can include named results, so that the :class:`Dict` results can include named token fields. - Example:: - - text = "shape: SQUARE posn: upper left color: light blue texture: burlap" - attr_expr = (label + Suppress(':') + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join)) - print(attr_expr[1, ...].parse_string(text).dump()) - - attr_label = label - attr_value = Suppress(':') + OneOrMore(data_word, stop_on=label).set_parse_action(' '.join) - - # similar to Dict, but simpler call format - result = dict_of(attr_label, attr_value).parse_string(text) - print(result.dump()) - print(result['shape']) - print(result.shape) # object attribute access works too - print(result.as_dict()) - - prints:: - - [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'light blue'], ['texture', 'burlap']] - - color: 'light blue' - - posn: 'upper left' - - shape: 'SQUARE' - - texture: 'burlap' - SQUARE - SQUARE - {'color': 'light blue', 'shape': 'SQUARE', 'posn': 'upper left', 'texture': 'burlap'} + Example: + + .. doctest:: + + >>> text = "shape: SQUARE posn: upper left color: light blue texture: burlap" + + >>> data_word = Word(alphas) + >>> label = data_word + FollowedBy(':') + >>> attr_expr = ( + ... label + ... + Suppress(':') + ... + OneOrMore(data_word, stop_on=label) + ... .set_parse_action(' '.join)) + >>> print(attr_expr[1, ...].parse_string(text).dump()) + ['shape', 'SQUARE', 'posn', 'upper left', 'color', 'light blue', 'texture', 'burlap'] + + >>> attr_label = label + >>> attr_value = Suppress(':') + OneOrMore(data_word, stop_on=label + ... ).set_parse_action(' '.join) + + # similar to Dict, but simpler call format + >>> result = dict_of(attr_label, attr_value).parse_string(text) + >>> print(result.dump()) + [['shape', 'SQUARE'], ['posn', 'upper left'], ['color', 'light blue'], ['texture', 'burlap']] + - color: 'light blue' + - posn: 'upper left' + - shape: 'SQUARE' + - texture: 'burlap' + [0]: + ['shape', 'SQUARE'] + [1]: + ['posn', 'upper left'] + [2]: + ['color', 'light blue'] + [3]: + ['texture', 'burlap'] + + >>> print(result['shape']) + SQUARE + >>> print(result.shape) # object attribute access works too + SQUARE + >>> print(result.as_dict()) + {'shape': 'SQUARE', 'posn': 'upper left', 'color': 'light blue', 'texture': 'burlap'} """ return Dict(OneOrMore(Group(key + value))) def original_text_for( - expr: ParserElement, as_string: bool = True, *, asString: bool = True + expr: ParserElement, as_string: bool = True, **kwargs ) -> ParserElement: """Helper to return the original, untokenized text for a given expression. Useful to restore the parsed fields of an HTML start @@ -335,19 +391,25 @@ def original_text_for( The ``asString`` pre-PEP8 argument is retained for compatibility, but will be removed in a future release. - Example:: + Example: + + .. testcode:: - src = "this is test bold text normal text " - for tag in ("b", "i"): - opener, closer = make_html_tags(tag) - patt = original_text_for(opener + ... + closer) - print(patt.search_string(src)[0]) + src = "this is test bold text normal text " + for tag in ("b", "i"): + opener, closer = make_html_tags(tag) + patt = original_text_for(opener + ... + closer) + print(patt.search_string(src)[0]) - prints:: + prints: - [' bold text '] - ['text'] + .. testoutput:: + + [' bold text '] + ['text'] """ + asString: bool = deprecate_argument(kwargs, "asString", True) + asString = asString and as_string locMarker = Empty().set_parse_action(lambda s, loc, t: loc) @@ -376,7 +438,10 @@ def ungroup(expr: ParserElement) -> ParserElement: def locatedExpr(expr: ParserElement) -> ParserElement: """ - (DEPRECATED - future code should use the :class:`Located` class) + .. deprecated:: 3.0.0 + Use the :class:`Located` class instead. Note that `Located` + returns results with one less grouping level. + Helper to decorate a returned token with its starting and ending locations in the input string. @@ -387,51 +452,50 @@ def locatedExpr(expr: ParserElement) -> ParserElement: - ``value`` - the actual parsed results Be careful if the input text contains ```` characters, you - may want to call :class:`ParserElement.parse_with_tabs` - - Example:: - - wd = Word(alphas) - for match in locatedExpr(wd).search_string("ljsdf123lksdjjf123lkkjj1222"): - print(match) - - prints:: - - [[0, 'ljsdf', 5]] - [[8, 'lksdjjf', 15]] - [[18, 'lkkjj', 23]] + may want to call :meth:`ParserElement.parse_with_tabs` """ + warnings.warn( + f"{'locatedExpr'!r} deprecated - use {'Located'!r}", + PyparsingDeprecationWarning, + stacklevel=2, + ) + locator = Empty().set_parse_action(lambda ss, ll, tt: ll) return Group( locator("locn_start") + expr("value") - + locator.copy().leaveWhitespace()("locn_end") + + locator.copy().leave_whitespace()("locn_end") ) +# define special default value to permit None as a significant value for +# ignore_expr +_NO_IGNORE_EXPR_GIVEN = NoMatch() + + def nested_expr( opener: Union[str, ParserElement] = "(", closer: Union[str, ParserElement] = ")", content: typing.Optional[ParserElement] = None, - ignore_expr: ParserElement = quoted_string(), - *, - ignoreExpr: ParserElement = quoted_string(), + ignore_expr: typing.Optional[ParserElement] = _NO_IGNORE_EXPR_GIVEN, + **kwargs, ) -> ParserElement: """Helper method for defining nested lists enclosed in opening and closing delimiters (``"("`` and ``")"`` are the default). - Parameters: + :param opener: str - opening character for a nested list + (default= ``"("``); can also be a pyparsing expression + + :param closer: str - closing character for a nested list + (default= ``")"``); can also be a pyparsing expression + + :param content: expression for items within the nested lists - - ``opener`` - opening character for a nested list - (default= ``"("``); can also be a pyparsing expression - - ``closer`` - closing character for a nested list - (default= ``")"``); can also be a pyparsing expression - - ``content`` - expression for items within the nested lists - (default= ``None``) - - ``ignore_expr`` - expression for ignoring opening and closing delimiters - (default= :class:`quoted_string`) - - ``ignoreExpr`` - this pre-PEP8 argument is retained for compatibility - but will be removed in a future release + :param ignore_expr: expression for ignoring opening and closing delimiters + (default = :class:`quoted_string`) + + Parameter ``ignoreExpr`` is retained for compatibility + but will be removed in a future release. If an expression is not provided for the content argument, the nested expression will capture all whitespace-delimited content @@ -445,49 +509,62 @@ def nested_expr( :class:`quoted_string`, but if no expressions are to be ignored, then pass ``None`` for this argument. - Example:: + Example: - data_type = one_of("void int short long char float double") - decl_data_type = Combine(data_type + Opt(Word('*'))) - ident = Word(alphas+'_', alphanums+'_') - number = pyparsing_common.number - arg = Group(decl_data_type + ident) - LPAR, RPAR = map(Suppress, "()") + .. testcode:: - code_body = nested_expr('{', '}', ignore_expr=(quoted_string | c_style_comment)) + data_type = one_of("void int short long char float double") + decl_data_type = Combine(data_type + Opt(Word('*'))) + ident = Word(alphas+'_', alphanums+'_') + number = pyparsing_common.number + arg = Group(decl_data_type + ident) + LPAR, RPAR = map(Suppress, "()") - c_function = (decl_data_type("type") - + ident("name") - + LPAR + Opt(DelimitedList(arg), [])("args") + RPAR - + code_body("body")) - c_function.ignore(c_style_comment) + code_body = nested_expr('{', '}', ignore_expr=(quoted_string | c_style_comment)) - source_code = ''' - int is_odd(int x) { - return (x%2); - } + c_function = (decl_data_type("type") + + ident("name") + + LPAR + Opt(DelimitedList(arg), [])("args") + RPAR + + code_body("body")) + c_function.ignore(c_style_comment) - int dec_to_hex(char hchar) { - if (hchar >= '0' && hchar <= '9') { - return (ord(hchar)-ord('0')); - } else { - return (10+ord(hchar)-ord('A')); - } - } - ''' - for func in c_function.search_string(source_code): - print("%(name)s (%(type)s) args: %(args)s" % func) + source_code = ''' + int is_odd(int x) { + return (x%2); + } + int dec_to_hex(char hchar) { + if (hchar >= '0' && hchar <= '9') { + return (ord(hchar)-ord('0')); + } else { + return (10+ord(hchar)-ord('A')); + } + } + ''' + for func in c_function.search_string(source_code): + print(f"{func.name} ({func.type}) args: {func.args}") - prints:: - is_odd (int) args: [['int', 'x']] - dec_to_hex (int) args: [['char', 'hchar']] + prints: + + .. testoutput:: + + is_odd (int) args: [['int', 'x']] + dec_to_hex (int) args: [['char', 'hchar']] """ + ignoreExpr: ParserElement = deprecate_argument( + kwargs, "ignoreExpr", _NO_IGNORE_EXPR_GIVEN + ) + if ignoreExpr != ignore_expr: - ignoreExpr = ignore_expr if ignoreExpr == quoted_string() else ignoreExpr + ignoreExpr = ignore_expr if ignoreExpr is _NO_IGNORE_EXPR_GIVEN else ignoreExpr # type: ignore [assignment] + + if ignoreExpr is _NO_IGNORE_EXPR_GIVEN: + ignoreExpr = quoted_string() + if opener == closer: raise ValueError("opening and closing strings cannot be the same") + if content is None: if isinstance(opener, str_type) and isinstance(closer, str_type): opener = typing.cast(str, opener) @@ -502,11 +579,14 @@ def nested_expr( exact=1, ) ) - ).set_parse_action(lambda t: t[0].strip()) + ) else: - content = empty.copy() + CharsNotIn( - opener + closer + ParserElement.DEFAULT_WHITE_CHARS - ).set_parse_action(lambda t: t[0].strip()) + content = Combine( + Empty() + + CharsNotIn( + opener + closer + ParserElement.DEFAULT_WHITE_CHARS + ) + ) else: if ignoreExpr is not None: content = Combine( @@ -516,7 +596,7 @@ def nested_expr( + ~Literal(closer) + CharsNotIn(ParserElement.DEFAULT_WHITE_CHARS, exact=1) ) - ).set_parse_action(lambda t: t[0].strip()) + ) else: content = Combine( OneOrMore( @@ -524,26 +604,40 @@ def nested_expr( + ~Literal(closer) + CharsNotIn(ParserElement.DEFAULT_WHITE_CHARS, exact=1) ) - ).set_parse_action(lambda t: t[0].strip()) + ) else: raise ValueError( "opening and closing arguments must be strings if no content expression is given" ) + + # for these internally-created context expressions, simulate whitespace-skipping + if ParserElement.DEFAULT_WHITE_CHARS: + content.set_parse_action( + lambda t: t[0].strip(ParserElement.DEFAULT_WHITE_CHARS) + ) + ret = Forward() if ignoreExpr is not None: ret <<= Group( - Suppress(opener) + ZeroOrMore(ignoreExpr | ret | content) + Suppress(closer) + _suppression(opener) + + ZeroOrMore(ignoreExpr | ret | content) + + _suppression(closer) ) else: - ret <<= Group(Suppress(opener) + ZeroOrMore(ret | content) + Suppress(closer)) + ret <<= Group( + _suppression(opener) + ZeroOrMore(ret | content) + _suppression(closer) + ) + ret.set_name(f"nested {opener}{closer} expression") + # don't override error message from content expressions ret.errmsg = None return ret def _makeTags(tagStr, xml, suppress_LT=Suppress("<"), suppress_GT=Suppress(">")): - """Internal helper to construct opening and closing tag expressions, given a tag name""" + """Internal helper to construct opening and closing tag expressions, + given a tag name""" if isinstance(tagStr, str_type): resname = tagStr tagStr = Keyword(tagStr, caseless=not xml) @@ -601,35 +695,39 @@ def _makeTags(tagStr, xml, suppress_LT=Suppress("<"), suppress_GT=Suppress(">")) def make_html_tags( - tag_str: Union[str, ParserElement] -) -> Tuple[ParserElement, ParserElement]: + tag_str: Union[str, ParserElement], +) -> tuple[ParserElement, ParserElement]: """Helper to construct opening and closing tag expressions for HTML, given a tag name. Matches tags in either upper or lower case, attributes with namespaces and with quoted or unquoted values. - Example:: + Example: + + .. testcode:: - text = 'More info at the pyparsing wiki page' - # make_html_tags returns pyparsing expressions for the opening and - # closing tags as a 2-tuple - a, a_end = make_html_tags("A") - link_expr = a + SkipTo(a_end)("link_text") + a_end + text = 'More info at the pyparsing wiki page' + # make_html_tags returns pyparsing expressions for the opening and + # closing tags as a 2-tuple + a, a_end = make_html_tags("A") + link_expr = a + SkipTo(a_end)("link_text") + a_end - for link in link_expr.search_string(text): - # attributes in the tag (like "href" shown here) are - # also accessible as named results - print(link.link_text, '->', link.href) + for link in link_expr.search_string(text): + # attributes in the tag (like "href" shown here) are + # also accessible as named results + print(link.link_text, '->', link.href) - prints:: + prints: - pyparsing -> https://github.com/pyparsing/pyparsing/wiki + .. testoutput:: + + pyparsing -> https://github.com/pyparsing/pyparsing/wiki """ return _makeTags(tag_str, False) def make_xml_tags( - tag_str: Union[str, ParserElement] -) -> Tuple[ParserElement, ParserElement]: + tag_str: Union[str, ParserElement], +) -> tuple[ParserElement, ParserElement]: """Helper to construct opening and closing tag expressions for XML, given a tag name. Matches tags only in the given upper/lower case. @@ -645,9 +743,12 @@ def make_xml_tags( ) _htmlEntityMap = {k.rstrip(";"): v for k, v in html.entities.html5.items()} -common_html_entity = Regex("&(?P" + "|".join(_htmlEntityMap) + ");").set_name( - "common HTML entity" +_most_common_entities = "nbsp lt gt amp quot apos cent pound euro copy".replace( + " ", "|" ) +common_html_entity = Regex( + lambda: f"&(?P{_most_common_entities}|{make_compressed_re(_htmlEntityMap)});" +).set_name("common HTML entity") def replace_html_entity(s, l, t): @@ -664,16 +765,16 @@ class OpAssoc(Enum): InfixNotationOperatorArgType = Union[ - ParserElement, str, Tuple[Union[ParserElement, str], Union[ParserElement, str]] + ParserElement, str, tuple[Union[ParserElement, str], Union[ParserElement, str]] ] InfixNotationOperatorSpec = Union[ - Tuple[ + tuple[ InfixNotationOperatorArgType, int, OpAssoc, typing.Optional[ParseAction], ], - Tuple[ + tuple[ InfixNotationOperatorArgType, int, OpAssoc, @@ -683,10 +784,10 @@ class OpAssoc(Enum): def infix_notation( base_expr: ParserElement, - op_list: List[InfixNotationOperatorSpec], + op_list: list[InfixNotationOperatorSpec], lpar: Union[str, ParserElement] = Suppress("("), rpar: Union[str, ParserElement] = Suppress(")"), -) -> ParserElement: +) -> Forward: """Helper method for constructing grammars of expressions made up of operators working in a precedence hierarchy. Operators may be unary or binary, left- or right-associative. Parse actions can also be @@ -701,69 +802,77 @@ def infix_notation( Parameters: - - ``base_expr`` - expression representing the most basic operand to - be used in the expression - - ``op_list`` - list of tuples, one for each operator precedence level - in the expression grammar; each tuple is of the form ``(op_expr, - num_operands, right_left_assoc, (optional)parse_action)``, where: - - - ``op_expr`` is the pyparsing expression for the operator; may also - be a string, which will be converted to a Literal; if ``num_operands`` - is 3, ``op_expr`` is a tuple of two expressions, for the two - operators separating the 3 terms - - ``num_operands`` is the number of terms for this operator (must be 1, - 2, or 3) - - ``right_left_assoc`` is the indicator whether the operator is right - or left associative, using the pyparsing-defined constants - ``OpAssoc.RIGHT`` and ``OpAssoc.LEFT``. - - ``parse_action`` is the parse action to be associated with - expressions matching this operator expression (the parse action - tuple member may be omitted); if the parse action is passed - a tuple or list of functions, this is equivalent to calling - ``set_parse_action(*fn)`` - (:class:`ParserElement.set_parse_action`) - - ``lpar`` - expression for matching left-parentheses; if passed as a - str, then will be parsed as ``Suppress(lpar)``. If lpar is passed as - an expression (such as ``Literal('(')``), then it will be kept in - the parsed results, and grouped with them. (default= ``Suppress('(')``) - - ``rpar`` - expression for matching right-parentheses; if passed as a - str, then will be parsed as ``Suppress(rpar)``. If rpar is passed as - an expression (such as ``Literal(')')``), then it will be kept in - the parsed results, and grouped with them. (default= ``Suppress(')')``) - - Example:: - - # simple example of four-function arithmetic with ints and - # variable names - integer = pyparsing_common.signed_integer - varname = pyparsing_common.identifier - - arith_expr = infix_notation(integer | varname, - [ - ('-', 1, OpAssoc.RIGHT), - (one_of('* /'), 2, OpAssoc.LEFT), - (one_of('+ -'), 2, OpAssoc.LEFT), - ]) - - arith_expr.run_tests(''' - 5+3*6 - (5+3)*6 - -2--11 - ''', full_dump=False) - - prints:: - - 5+3*6 - [[5, '+', [3, '*', 6]]] - - (5+3)*6 - [[[5, '+', 3], '*', 6]] - - (5+x)*y - [[[5, '+', 'x'], '*', 'y']] - - -2--11 - [[['-', 2], '-', ['-', 11]]] + :param base_expr: expression representing the most basic operand to + be used in the expression + :param op_list: list of tuples, one for each operator precedence level + in the expression grammar; each tuple is of the form ``(op_expr, + num_operands, right_left_assoc, (optional)parse_action)``, where: + + - ``op_expr`` is the pyparsing expression for the operator; may also + be a string, which will be converted to a Literal; if ``num_operands`` + is 3, ``op_expr`` is a tuple of two expressions, for the two + operators separating the 3 terms + - ``num_operands`` is the number of terms for this operator (must be 1, + 2, or 3) + - ``right_left_assoc`` is the indicator whether the operator is right + or left associative, using the pyparsing-defined constants + ``OpAssoc.RIGHT`` and ``OpAssoc.LEFT``. + - ``parse_action`` is the parse action to be associated with + expressions matching this operator expression (the parse action + tuple member may be omitted); if the parse action is passed + a tuple or list of functions, this is equivalent to calling + ``set_parse_action(*fn)`` + (:class:`ParserElement.set_parse_action`) + + :param lpar: expression for matching left-parentheses; if passed as a + str, then will be parsed as ``Suppress(lpar)``. If lpar is passed as + an expression (such as ``Literal('(')``), then it will be kept in + the parsed results, and grouped with them. (default= ``Suppress('(')``) + :param rpar: expression for matching right-parentheses; if passed as a + str, then will be parsed as ``Suppress(rpar)``. If rpar is passed as + an expression (such as ``Literal(')')``), then it will be kept in + the parsed results, and grouped with them. (default= ``Suppress(')')``) + + Example: + + .. testcode:: + + # simple example of four-function arithmetic with ints and + # variable names + integer = pyparsing_common.signed_integer + varname = pyparsing_common.identifier + + arith_expr = infix_notation(integer | varname, + [ + ('-', 1, OpAssoc.RIGHT), + (one_of('* /'), 2, OpAssoc.LEFT), + (one_of('+ -'), 2, OpAssoc.LEFT), + ]) + + arith_expr.run_tests(''' + 5+3*6 + (5+3)*6 + (5+x)*y + -2--11 + ''', full_dump=False) + + prints: + + .. testoutput:: + :options: +NORMALIZE_WHITESPACE + + + 5+3*6 + [[5, '+', [3, '*', 6]]] + + (5+3)*6 + [[[5, '+', 3], '*', 6]] + + (5+x)*y + [[[5, '+', 'x'], '*', 'y']] + + -2--11 + [[['-', 2], '-', ['-', 11]]] """ # captive version of FollowedBy that does not do parse actions or capture results names @@ -775,22 +884,27 @@ def parseImpl(self, instring, loc, doActions=True): _FB.__name__ = "FollowedBy>" ret = Forward() + ret.set_name(f"{base_expr.name}_expression") if isinstance(lpar, str): lpar = Suppress(lpar) if isinstance(rpar, str): rpar = Suppress(rpar) + nested_expr = (lpar + ret + rpar).set_name(f"nested_{base_expr.name}_expression") + # if lpar and rpar are not suppressed, wrap in group if not (isinstance(lpar, Suppress) and isinstance(rpar, Suppress)): - lastExpr = base_expr | Group(lpar + ret + rpar) + lastExpr = base_expr | Group(nested_expr) else: - lastExpr = base_expr | (lpar + ret + rpar) + lastExpr = base_expr | nested_expr arity: int rightLeftAssoc: opAssoc pa: typing.Optional[ParseAction] opExpr1: ParserElement opExpr2: ParserElement + matchExpr: ParserElement + match_lookahead: ParserElement for operDef in op_list: opExpr, arity, rightLeftAssoc, pa = (operDef + (None,))[:4] # type: ignore[assignment] if isinstance(opExpr, str_type): @@ -802,9 +916,9 @@ def parseImpl(self, instring, loc, doActions=True): "if numterms=3, opExpr must be a tuple or list of two expressions" ) opExpr1, opExpr2 = opExpr - term_name = f"{opExpr1}{opExpr2} term" + term_name = f"{opExpr1}{opExpr2} operations" else: - term_name = f"{opExpr} term" + term_name = f"{opExpr} operations" if not 1 <= arity <= 3: raise ValueError("operator must be unary (1), binary (2), or ternary (3)") @@ -814,136 +928,162 @@ def parseImpl(self, instring, loc, doActions=True): thisExpr: ParserElement = Forward().set_name(term_name) thisExpr = typing.cast(Forward, thisExpr) + match_lookahead = And([]) if rightLeftAssoc is OpAssoc.LEFT: if arity == 1: - matchExpr = _FB(lastExpr + opExpr) + Group(lastExpr + opExpr[1, ...]) + match_lookahead = _FB(lastExpr + opExpr) + matchExpr = Group(lastExpr + opExpr[1, ...]) elif arity == 2: if opExpr is not None: - matchExpr = _FB(lastExpr + opExpr + lastExpr) + Group( - lastExpr + (opExpr + lastExpr)[1, ...] - ) + match_lookahead = _FB(lastExpr + opExpr + lastExpr) + matchExpr = Group(lastExpr + (opExpr + lastExpr)[1, ...]) else: - matchExpr = _FB(lastExpr + lastExpr) + Group(lastExpr[2, ...]) + match_lookahead = _FB(lastExpr + lastExpr) + matchExpr = Group(lastExpr[2, ...]) elif arity == 3: - matchExpr = _FB( + match_lookahead = _FB( lastExpr + opExpr1 + lastExpr + opExpr2 + lastExpr - ) + Group(lastExpr + OneOrMore(opExpr1 + lastExpr + opExpr2 + lastExpr)) + ) + matchExpr = Group( + lastExpr + (opExpr1 + lastExpr + opExpr2 + lastExpr)[1, ...] + ) elif rightLeftAssoc is OpAssoc.RIGHT: if arity == 1: # try to avoid LR with this extra test if not isinstance(opExpr, Opt): opExpr = Opt(opExpr) - matchExpr = _FB(opExpr.expr + thisExpr) + Group(opExpr + thisExpr) + match_lookahead = _FB(opExpr.expr + thisExpr) + matchExpr = Group(opExpr + thisExpr) elif arity == 2: if opExpr is not None: - matchExpr = _FB(lastExpr + opExpr + thisExpr) + Group( - lastExpr + (opExpr + thisExpr)[1, ...] - ) + match_lookahead = _FB(lastExpr + opExpr + thisExpr) + matchExpr = Group(lastExpr + (opExpr + thisExpr)[1, ...]) else: - matchExpr = _FB(lastExpr + thisExpr) + Group( - lastExpr + thisExpr[1, ...] - ) + match_lookahead = _FB(lastExpr + thisExpr) + matchExpr = Group(lastExpr + thisExpr[1, ...]) elif arity == 3: - matchExpr = _FB( + match_lookahead = _FB( lastExpr + opExpr1 + thisExpr + opExpr2 + thisExpr - ) + Group(lastExpr + opExpr1 + thisExpr + opExpr2 + thisExpr) + ) + matchExpr = Group(lastExpr + opExpr1 + thisExpr + opExpr2 + thisExpr) + + # suppress lookahead expr from railroad diagrams + match_lookahead.show_in_diagram = False + + # TODO - determine why this statement can't be included in the following + # if pa block + matchExpr = match_lookahead + matchExpr + if pa: if isinstance(pa, (tuple, list)): matchExpr.set_parse_action(*pa) else: matchExpr.set_parse_action(pa) - thisExpr <<= (matchExpr | lastExpr).setName(term_name) + + thisExpr <<= (matchExpr | lastExpr).set_name(term_name) lastExpr = thisExpr + ret <<= lastExpr return ret def indentedBlock(blockStatementExpr, indentStack, indent=True, backup_stacks=[]): """ - (DEPRECATED - use :class:`IndentedBlock` class instead) + .. deprecated:: 3.0.0 + Use the :class:`IndentedBlock` class instead. Note that `IndentedBlock` + has a difference method signature. + Helper method for defining space-delimited indentation blocks, such as those used to define block statements in Python source code. - Parameters: - - - ``blockStatementExpr`` - expression defining syntax of statement that + :param blockStatementExpr: expression defining syntax of statement that is repeated within the indented block - - ``indentStack`` - list created by caller to manage indentation stack + + :param indentStack: list created by caller to manage indentation stack (multiple ``statementWithIndentedBlock`` expressions within a single grammar should share a common ``indentStack``) - - ``indent`` - boolean indicating whether block must be indented beyond + + :param indent: boolean indicating whether block must be indented beyond the current level; set to ``False`` for block of left-most statements - (default= ``True``) A valid block must contain at least one ``blockStatement``. (Note that indentedBlock uses internal parse actions which make it incompatible with packrat parsing.) - Example:: - - data = ''' - def A(z): - A1 - B = 100 - G = A2 - A2 - A3 - B - def BB(a,b,c): - BB1 - def BBA(): - bba1 - bba2 - bba3 - C - D - def spam(x,y): - def eggs(z): - pass - ''' - - - indentStack = [1] - stmt = Forward() - - identifier = Word(alphas, alphanums) - funcDecl = ("def" + identifier + Group("(" + Opt(delimitedList(identifier)) + ")") + ":") - func_body = indentedBlock(stmt, indentStack) - funcDef = Group(funcDecl + func_body) - - rvalue = Forward() - funcCall = Group(identifier + "(" + Opt(delimitedList(rvalue)) + ")") - rvalue << (funcCall | identifier | Word(nums)) - assignment = Group(identifier + "=" + rvalue) - stmt << (funcDef | assignment | identifier) - - module_body = stmt[1, ...] - - parseTree = module_body.parseString(data) - parseTree.pprint() - - prints:: - - [['def', - 'A', - ['(', 'z', ')'], - ':', - [['A1'], [['B', '=', '100']], [['G', '=', 'A2']], ['A2'], ['A3']]], - 'B', - ['def', - 'BB', - ['(', 'a', 'b', 'c', ')'], - ':', - [['BB1'], [['def', 'BBA', ['(', ')'], ':', [['bba1'], ['bba2'], ['bba3']]]]]], - 'C', - 'D', - ['def', - 'spam', - ['(', 'x', 'y', ')'], - ':', - [[['def', 'eggs', ['(', 'z', ')'], ':', [['pass']]]]]]] + Example: + + .. testcode:: + + data = ''' + def A(z): + A1 + B = 100 + G = A2 + A2 + A3 + B + def BB(a,b,c): + BB1 + def BBA(): + bba1 + bba2 + bba3 + C + D + def spam(x,y): + def eggs(z): + pass + ''' + + indentStack = [1] + stmt = Forward() + + identifier = Word(alphas, alphanums) + funcDecl = ("def" + identifier + Group("(" + Opt(delimitedList(identifier)) + ")") + ":") + func_body = indentedBlock(stmt, indentStack) + funcDef = Group(funcDecl + func_body) + + rvalue = Forward() + funcCall = Group(identifier + "(" + Opt(delimitedList(rvalue)) + ")") + rvalue << (funcCall | identifier | Word(nums)) + assignment = Group(identifier + "=" + rvalue) + stmt << (funcDef | assignment | identifier) + + module_body = stmt[1, ...] + + parseTree = module_body.parseString(data) + parseTree.pprint() + + prints: + + .. testoutput:: + + [['def', + 'A', + ['(', 'z', ')'], + ':', + [['A1'], [['B', '=', '100']], [['G', '=', 'A2']], ['A2'], ['A3']]], + 'B', + ['def', + 'BB', + ['(', 'a', 'b', 'c', ')'], + ':', + [['BB1'], [['def', 'BBA', ['(', ')'], ':', [['bba1'], ['bba2'], ['bba3']]]]]], + 'C', + 'D', + ['def', + 'spam', + ['(', 'x', 'y', ')'], + ':', + [[['def', 'eggs', ['(', 'z', ')'], ':', [['pass']]]]]]] """ + warnings.warn( + f"{'indentedBlock'!r} deprecated - use {'IndentedBlock'!r}", + PyparsingDeprecationWarning, + stacklevel=2, + ) + backup_stacks.append(indentStack[:]) def reset_stack(): @@ -1001,10 +1141,9 @@ def checkUnindent(s, l, t): return smExpr.set_name("indented block") -# it's easy to get these comment structures wrong - they're very common, so may as well make them available -c_style_comment = Combine(Regex(r"/\*(?:[^*]|\*(?!/))*") + "*/").set_name( - "C style comment" -) +# it's easy to get these comment structures wrong - they're very common, +# so may as well make them available +c_style_comment = Regex(r"/\*(?:[^*]|\*(?!/))*\*\/").set_name("C style comment") "Comment of the form ``/* ... */``" html_comment = Regex(r"").set_name("HTML comment") @@ -1014,8 +1153,8 @@ def checkUnindent(s, l, t): dbl_slash_comment = Regex(r"//(?:\\\n|[^\n])*").set_name("// comment") "Comment of the form ``// ... (to end of line)``" -cpp_style_comment = Combine( - Regex(r"/\*(?:[^*]|\*(?!/))*") + "*/" | dbl_slash_comment +cpp_style_comment = Regex( + r"(?:/\*(?:[^*]|\*(?!/))*\*\/)|(?://(?:\\\n|[^\n])*)" ).set_name("C++ style comment") "Comment of either form :class:`c_style_comment` or :class:`dbl_slash_comment`" @@ -1028,7 +1167,7 @@ def checkUnindent(s, l, t): # build list of built-in expressions, for future reference if a global default value # gets updated -_builtin_exprs: List[ParserElement] = [ +_builtin_exprs: list[ParserElement] = [ v for v in vars().values() if isinstance(v, ParserElement) ] @@ -1043,13 +1182,16 @@ def delimited_list( *, allow_trailing_delim: bool = False, ) -> ParserElement: - """(DEPRECATED - use :class:`DelimitedList` class)""" + """ + .. deprecated:: 3.1.0 + Use the :class:`DelimitedList` class instead. + """ return DelimitedList( expr, delim, combine, min, max, allow_trailing_delim=allow_trailing_delim ) -# pre-PEP8 compatible names +# Compatibility synonyms # fmt: off opAssoc = OpAssoc anyOpenTag = any_open_tag diff --git a/python/mrchem/input_parser/plumbing/pyparsing/results.py b/python/mrchem/input_parser/plumbing/pyparsing/results.py index 3e5fe2089..f7d674f18 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/results.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/results.py @@ -1,25 +1,32 @@ # results.py + +from __future__ import annotations + +import collections from collections.abc import ( MutableMapping, Mapping, MutableSequence, Iterator, - Sequence, - Container, + Iterable, ) import pprint -from typing import Tuple, Any, Dict, Set, List +from typing import Any + +from .util import deprecate_argument, _is_iterable, _flatten -str_type: Tuple[type, ...] = (str, bytes) + +str_type: tuple[type, ...] = (str, bytes) _generator_type = type((_ for _ in ())) +NULL_SLICE: slice = slice(None) class _ParseResultsWithOffset: - tup: Tuple["ParseResults", int] + tup: tuple[ParseResults, int] __slots__ = ["tup"] - def __init__(self, p1: "ParseResults", p2: int): - self.tup: Tuple[ParseResults, int] = (p1, p2) + def __init__(self, p1: ParseResults, p2: int) -> None: + self.tup: tuple[ParseResults, int] = (p1, p2) def __getitem__(self, i): return self.tup[i] @@ -39,52 +46,58 @@ class ParseResults: - by list index (``results[0], results[1]``, etc.) - by attribute (``results.`` - see :class:`ParserElement.set_results_name`) - Example:: - - integer = Word(nums) - date_str = (integer.set_results_name("year") + '/' - + integer.set_results_name("month") + '/' - + integer.set_results_name("day")) - # equivalent form: - # date_str = (integer("year") + '/' - # + integer("month") + '/' - # + integer("day")) - - # parse_string returns a ParseResults object - result = date_str.parse_string("1999/12/31") - - def test(s, fn=repr): - print(f"{s} -> {fn(eval(s))}") - test("list(result)") - test("result[0]") - test("result['month']") - test("result.day") - test("'month' in result") - test("'minutes' in result") - test("result.dump()", str) - - prints:: - - list(result) -> ['1999', '/', '12', '/', '31'] - result[0] -> '1999' - result['month'] -> '12' - result.day -> '31' - 'month' in result -> True - 'minutes' in result -> False - result.dump() -> ['1999', '/', '12', '/', '31'] - - day: '31' - - month: '12' - - year: '1999' + Example: + + .. testcode:: + + integer = Word(nums) + date_str = (integer.set_results_name("year") + '/' + + integer.set_results_name("month") + '/' + + integer.set_results_name("day")) + # equivalent form: + # date_str = (integer("year") + '/' + # + integer("month") + '/' + # + integer("day")) + + # parse_string returns a ParseResults object + result = date_str.parse_string("1999/12/31") + + def test(s, fn=repr): + print(f"{s} -> {fn(eval(s))}") + + test("list(result)") + test("result[0]") + test("result['month']") + test("result.day") + test("'month' in result") + test("'minutes' in result") + test("result.dump()", str) + + prints: + + .. testoutput:: + + list(result) -> ['1999', '/', '12', '/', '31'] + result[0] -> '1999' + result['month'] -> '12' + result.day -> '31' + 'month' in result -> True + 'minutes' in result -> False + result.dump() -> ['1999', '/', '12', '/', '31'] + - day: '31' + - month: '12' + - year: '1999' + """ - _null_values: Tuple[Any, ...] = (None, [], ()) + _null_values: tuple[Any, ...] = (None, [], ()) _name: str - _parent: "ParseResults" - _all_names: Set[str] + _parent: ParseResults + _all_names: set[str] _modal: bool - _toklist: List[Any] - _tokdict: Dict[str, Any] + _toklist: list[Any] + _tokdict: dict[str, Any] __slots__ = ( "_name", @@ -98,38 +111,59 @@ def test(s, fn=repr): class List(list): """ Simple wrapper class to distinguish parsed list results that should be preserved - as actual Python lists, instead of being converted to :class:`ParseResults`:: + as actual Python lists, instead of being converted to :class:`ParseResults`: + + .. testcode:: + + import pyparsing as pp + ppc = pp.common + + LBRACK, RBRACK, LPAR, RPAR = pp.Suppress.using_each("[]()") + element = pp.Forward() + item = ppc.integer + item_list = pp.DelimitedList(element) + element_list = LBRACK + item_list + RBRACK | LPAR + item_list + RPAR + element <<= item | element_list + + # add parse action to convert from ParseResults + # to actual Python collection types + @element_list.add_parse_action + def as_python_list(t): + return pp.ParseResults.List(t.as_list()) - LBRACK, RBRACK = map(pp.Suppress, "[]") - element = pp.Forward() - item = ppc.integer - element_list = LBRACK + pp.DelimitedList(element) + RBRACK + element.run_tests(''' + 100 + [2,3,4] + [[2, 1],3,4] + [(2, 1),3,4] + (2,3,4) + ([2, 3], 4) + ''', post_parse=lambda s, r: (r[0], type(r[0])) + ) - # add parse actions to convert from ParseResults to actual Python collection types - def as_python_list(t): - return pp.ParseResults.List(t.as_list()) - element_list.add_parse_action(as_python_list) + prints: - element <<= item | element_list + .. testoutput:: + :options: +NORMALIZE_WHITESPACE - element.run_tests(''' - 100 - [2,3,4] - [[2, 1],3,4] - [(2, 1),3,4] - (2,3,4) - ''', post_parse=lambda s, r: (r[0], type(r[0]))) - prints:: + 100 + (100, ) - 100 - (100, ) + [2,3,4] + ([2, 3, 4], ) - [2,3,4] - ([2, 3, 4], ) + [[2, 1],3,4] + ([[2, 1], 3, 4], ) - [[2, 1],3,4] - ([[2, 1], 3, 4], ) + [(2, 1),3,4] + ([[2, 1], 3, 4], ) + + (2,3,4) + ([2, 3, 4], ) + + ([2, 3], 4) + ([[2, 3], 4], ) (Used internally by :class:`Group` when `aslist=True`.) """ @@ -169,9 +203,18 @@ def __new__(cls, toklist=None, name=None, **kwargs): # Performance tuning: we construct a *lot* of these, so keep this # constructor as small and fast as possible def __init__( - self, toklist=None, name=None, asList=True, modal=True, isinstance=isinstance - ): - self._tokdict: Dict[str, _ParseResultsWithOffset] + self, + toklist=None, + name=None, + aslist=True, + modal=True, + isinstance=isinstance, + **kwargs, + ) -> None: + asList = deprecate_argument(kwargs, "asList", True, new_name="aslist") + + asList = asList and aslist + self._tokdict: dict[str, _ParseResultsWithOffset] self._modal = modal if name is None or name == "": @@ -224,7 +267,7 @@ def __setitem__(self, k, v, isinstance=isinstance): self._toklist[k] = v sub = v else: - self._tokdict[k] = self._tokdict.get(k, list()) + [ + self._tokdict[k] = self._tokdict.get(k, []) + [ _ParseResultsWithOffset(v, 0) ] sub = v @@ -236,6 +279,11 @@ def __delitem__(self, i): del self._tokdict[i] return + # slight optimization if del results[:] + if i == NULL_SLICE: + self._toklist.clear() + return + mylen = len(self._toklist) del self._toklist[i] @@ -296,34 +344,40 @@ def pop(self, *args, **kwargs): names. A second default return value argument is supported, just as in ``dict.pop()``. - Example:: - - numlist = Word(nums)[...] - print(numlist.parse_string("0 123 321")) # -> ['0', '123', '321'] - - def remove_first(tokens): - tokens.pop(0) - numlist.add_parse_action(remove_first) - print(numlist.parse_string("0 123 321")) # -> ['123', '321'] - - label = Word(alphas) - patt = label("LABEL") + Word(nums)[1, ...] - print(patt.parse_string("AAB 123 321").dump()) - - # Use pop() in a parse action to remove named result (note that corresponding value is not - # removed from list form of results) - def remove_LABEL(tokens): - tokens.pop("LABEL") - return tokens - patt.add_parse_action(remove_LABEL) - print(patt.parse_string("AAB 123 321").dump()) + Example: + + .. doctest:: + + >>> numlist = Word(nums)[...] + >>> print(numlist.parse_string("0 123 321")) + ['0', '123', '321'] + + >>> def remove_first(tokens): + ... tokens.pop(0) + ... + >>> numlist.add_parse_action(remove_first) + [W:(0-9)]... + >>> print(numlist.parse_string("0 123 321")) + ['123', '321'] + + >>> label = Word(alphas) + >>> patt = label("LABEL") + Word(nums)[1, ...] + >>> print(patt.parse_string("AAB 123 321").dump()) + ['AAB', '123', '321'] + - LABEL: 'AAB' + + >>> # Use pop() in a parse action to remove named result + >>> # (note that corresponding value is not + >>> # removed from list form of results) + >>> def remove_LABEL(tokens): + ... tokens.pop("LABEL") + ... return tokens + ... + >>> patt.add_parse_action(remove_LABEL) + {W:(A-Za-z) {W:(0-9)}...} + >>> print(patt.parse_string("AAB 123 321").dump()) + ['AAB', '123', '321'] - prints:: - - ['AAB', '123', '321'] - - LABEL: 'AAB' - - ['AAB', '123', '321'] """ if not args: args = [-1] @@ -349,15 +403,20 @@ def get(self, key, default_value=None): Similar to ``dict.get()``. - Example:: + Example: + + .. doctest:: + + >>> integer = Word(nums) + >>> date_str = integer("year") + '/' + integer("month") + '/' + integer("day") - integer = Word(nums) - date_str = integer("year") + '/' + integer("month") + '/' + integer("day") + >>> result = date_str.parse_string("1999/12/31") + >>> result.get("year") + '1999' + >>> result.get("hour", "not specified") + 'not specified' + >>> result.get("hour") - result = date_str.parse_string("1999/12/31") - print(result.get("year")) # -> '1999' - print(result.get("hour", "not specified")) # -> 'not specified' - print(result.get("hour")) # -> None """ if key in self: return self[key] @@ -370,16 +429,24 @@ def insert(self, index, ins_string): Similar to ``list.insert()``. - Example:: + Example: - numlist = Word(nums)[...] - print(numlist.parse_string("0 123 321")) # -> ['0', '123', '321'] + .. doctest:: + + >>> numlist = Word(nums)[...] + >>> print(numlist.parse_string("0 123 321")) + ['0', '123', '321'] + + >>> # use a parse action to insert the parse location + >>> # in the front of the parsed results + >>> def insert_locn(locn, tokens): + ... tokens.insert(0, locn) + ... + >>> numlist.add_parse_action(insert_locn) + [W:(0-9)]... + >>> print(numlist.parse_string("0 123 321")) + [0, '0', '123', '321'] - # use a parse action to insert the parse location in the front of the parsed results - def insert_locn(locn, tokens): - tokens.insert(0, locn) - numlist.add_parse_action(insert_locn) - print(numlist.parse_string("0 123 321")) # -> [0, '0', '123', '321'] """ self._toklist.insert(index, ins_string) # fixup indices in token dictionary @@ -393,33 +460,50 @@ def append(self, item): """ Add single element to end of ``ParseResults`` list of elements. - Example:: + Example: - numlist = Word(nums)[...] - print(numlist.parse_string("0 123 321")) # -> ['0', '123', '321'] + .. doctest:: - # use a parse action to compute the sum of the parsed integers, and add it to the end - def append_sum(tokens): - tokens.append(sum(map(int, tokens))) - numlist.add_parse_action(append_sum) - print(numlist.parse_string("0 123 321")) # -> ['0', '123', '321', 444] + >>> numlist = Word(nums)[...] + >>> print(numlist.parse_string("0 123 321")) + ['0', '123', '321'] + + >>> # use a parse action to compute the sum of the parsed integers, + >>> # and add it to the end + >>> def append_sum(tokens): + ... tokens.append(sum(map(int, tokens))) + ... + >>> numlist.add_parse_action(append_sum) + [W:(0-9)]... + >>> print(numlist.parse_string("0 123 321")) + ['0', '123', '321', 444] """ self._toklist.append(item) def extend(self, itemseq): """ - Add sequence of elements to end of ``ParseResults`` list of elements. + Add sequence of elements to end of :class:`ParseResults` list of elements. + + Example: - Example:: + .. testcode:: - patt = Word(alphas)[1, ...] + patt = Word(alphas)[1, ...] - # use a parse action to append the reverse of the matched strings, to make a palindrome - def make_palindrome(tokens): - tokens.extend(reversed([t[::-1] for t in tokens])) - return ''.join(tokens) - patt.add_parse_action(make_palindrome) - print(patt.parse_string("lskdj sdlkjf lksd")) # -> 'lskdjsdlkjflksddsklfjkldsjdksl' + # use a parse action to append the reverse of the matched strings, + # to make a palindrome + def make_palindrome(tokens): + tokens.extend(reversed([t[::-1] for t in tokens])) + return ''.join(tokens) + + patt.add_parse_action(make_palindrome) + print(patt.parse_string("lskdj sdlkjf lksd")) + + prints: + + .. testoutput:: + + ['lskdjsdlkjflksddsklfjkldsjdksl'] """ if isinstance(itemseq, ParseResults): self.__iadd__(itemseq) @@ -441,12 +525,12 @@ def __getattr__(self, name): raise AttributeError(name) return "" - def __add__(self, other: "ParseResults") -> "ParseResults": + def __add__(self, other: ParseResults) -> ParseResults: ret = self.copy() ret += other return ret - def __iadd__(self, other: "ParseResults") -> "ParseResults": + def __iadd__(self, other: ParseResults) -> ParseResults: if not other: return self @@ -468,7 +552,7 @@ def __iadd__(self, other: "ParseResults") -> "ParseResults": self._all_names |= other._all_names return self - def __radd__(self, other) -> "ParseResults": + def __radd__(self, other) -> ParseResults: if isinstance(other, int) and other == 0: # useful for merging many ParseResults using sum() builtin return self.copy() @@ -502,45 +586,76 @@ def _asStringList(self, sep=""): out.append(str(item)) return out - def as_list(self) -> list: + def as_list(self, *, flatten: bool = False) -> list: """ Returns the parse results as a nested list of matching tokens, all converted to strings. + If ``flatten`` is True, all the nesting levels in the returned list are collapsed. - Example:: + Example: - patt = Word(alphas)[1, ...] - result = patt.parse_string("sldkj lsdkj sldkj") - # even though the result prints in string-like form, it is actually a pyparsing ParseResults - print(type(result), result) # -> ['sldkj', 'lsdkj', 'sldkj'] + .. doctest:: - # Use as_list() to create an actual list - result_list = result.as_list() - print(type(result_list), result_list) # -> ['sldkj', 'lsdkj', 'sldkj'] - """ - return [ - res.as_list() if isinstance(res, ParseResults) else res - for res in self._toklist - ] + >>> patt = Word(alphas)[1, ...] + >>> result = patt.parse_string("sldkj lsdkj sldkj") + >>> # even though the result prints in string-like form, + >>> # it is actually a pyparsing ParseResults + >>> type(result) + + >>> print(result) + ['sldkj', 'lsdkj', 'sldkj'] - def as_dict(self) -> dict: - """ - Returns the named parse results as a nested dictionary. + .. doctest:: - Example:: + >>> # Use as_list() to create an actual list + >>> result_list = result.as_list() + >>> type(result_list) + + >>> print(result_list) + ['sldkj', 'lsdkj', 'sldkj'] - integer = Word(nums) - date_str = integer("year") + '/' + integer("month") + '/' + integer("day") + .. versionchanged:: 3.2.0 + New ``flatten`` argument. + """ - result = date_str.parse_string('12/31/1999') - print(type(result), repr(result)) # -> (['12', '/', '31', '/', '1999'], {'day': [('1999', 4)], 'year': [('12', 0)], 'month': [('31', 2)]}) + if flatten: + return [*_flatten(self)] + else: + return [ + res.as_list() if isinstance(res, ParseResults) else res + for res in self._toklist + ] - result_dict = result.as_dict() - print(type(result_dict), repr(result_dict)) # -> {'day': '1999', 'year': '12', 'month': '31'} + def as_dict(self) -> dict: + """ + Returns the named parse results as a nested dictionary. - # even though a ParseResults supports dict-like access, sometime you just need to have a dict - import json - print(json.dumps(result)) # -> Exception: TypeError: ... is not JSON serializable - print(json.dumps(result.as_dict())) # -> {"month": "31", "day": "1999", "year": "12"} + Example: + + .. doctest:: + + >>> integer = pp.Word(pp.nums) + >>> date_str = integer("year") + '/' + integer("month") + '/' + integer("day") + + >>> result = date_str.parse_string('1999/12/31') + >>> type(result) + + >>> result + ParseResults(['1999', '/', '12', '/', '31'], {'year': '1999', 'month': '12', 'day': '31'}) + + >>> result_dict = result.as_dict() + >>> type(result_dict) + + >>> result_dict + {'year': '1999', 'month': '12', 'day': '31'} + + >>> # even though a ParseResults supports dict-like access, + >>> # sometime you just need to have a dict + >>> import json + >>> print(json.dumps(result)) + Traceback (most recent call last): + TypeError: Object of type ParseResults is not JSON serializable + >>> print(json.dumps(result.as_dict())) + {"year": "1999", "month": "12", "day": "31"} """ def to_item(obj): @@ -551,12 +666,12 @@ def to_item(obj): return dict((k, to_item(v)) for k, v in self.items()) - def copy(self) -> "ParseResults": + def copy(self) -> ParseResults: """ - Returns a new shallow copy of a :class:`ParseResults` object. `ParseResults` - items contained within the source are shared with the copy. Use - :class:`ParseResults.deepcopy()` to create a copy with its own separate - content values. + Returns a new shallow copy of a :class:`ParseResults` object. + :class:`ParseResults` items contained within the source are + shared with the copy. Use :meth:`ParseResults.deepcopy` to + create a copy with its own separate content values. """ ret = ParseResults(self._toklist) ret._tokdict = self._tokdict.copy() @@ -565,56 +680,65 @@ def copy(self) -> "ParseResults": ret._name = self._name return ret - def deepcopy(self) -> "ParseResults": + def deepcopy(self) -> ParseResults: """ Returns a new deep copy of a :class:`ParseResults` object. + + .. versionadded:: 3.1.0 """ ret = self.copy() # replace values with copies if they are of known mutable types for i, obj in enumerate(self._toklist): if isinstance(obj, ParseResults): - self._toklist[i] = obj.deepcopy() + ret._toklist[i] = obj.deepcopy() elif isinstance(obj, (str, bytes)): pass elif isinstance(obj, MutableMapping): - self._toklist[i] = dest = type(obj)() + ret._toklist[i] = dest = type(obj)() for k, v in obj.items(): dest[k] = v.deepcopy() if isinstance(v, ParseResults) else v - elif isinstance(obj, Container): - self._toklist[i] = type(obj)( - v.deepcopy() if isinstance(v, ParseResults) else v for v in obj + elif isinstance(obj, Iterable): + ret._toklist[i] = type(obj)( + v.deepcopy() if isinstance(v, ParseResults) else v for v in obj # type: ignore[call-arg] ) return ret - def get_name(self): + def get_name(self) -> str | None: r""" - Returns the results name for this token expression. Useful when several - different expressions might match at a particular location. + Returns the results name for this token expression. + + Useful when several different expressions might match + at a particular location. - Example:: + Example: - integer = Word(nums) - ssn_expr = Regex(r"\d\d\d-\d\d-\d\d\d\d") - house_number_expr = Suppress('#') + Word(nums, alphanums) - user_data = (Group(house_number_expr)("house_number") - | Group(ssn_expr)("ssn") - | Group(integer)("age")) - user_info = user_data[1, ...] + .. testcode:: - result = user_info.parse_string("22 111-22-3333 #221B") - for item in result: - print(item.get_name(), ':', item[0]) + integer = Word(nums) + ssn_expr = Regex(r"\d\d\d-\d\d-\d\d\d\d") + house_number_expr = Suppress('#') + Word(nums, alphanums) + user_data = (Group(house_number_expr)("house_number") + | Group(ssn_expr)("ssn") + | Group(integer)("age")) + user_info = user_data[1, ...] - prints:: + result = user_info.parse_string("22 111-22-3333 #221B") + for item in result: + print(item.get_name(), ':', item[0]) + + prints: + + .. testoutput:: + + age : 22 + ssn : 111-22-3333 + house_number : 221B - age : 22 - ssn : 111-22-3333 - house_number : 221B """ if self._name: return self._name elif self._parent: - par: "ParseResults" = self._parent + par: ParseResults = self._parent parent_tokdict_items = par._tokdict.items() return next( ( @@ -640,20 +764,24 @@ def dump(self, indent="", full=True, include_list=True, _depth=0) -> str: a :class:`ParseResults`. Accepts an optional ``indent`` argument so that this string can be embedded in a nested display of other data. - Example:: + Example: + + .. testcode:: - integer = Word(nums) - date_str = integer("year") + '/' + integer("month") + '/' + integer("day") + integer = Word(nums) + date_str = integer("year") + '/' + integer("month") + '/' + integer("day") - result = date_str.parse_string('1999/12/31') - print(result.dump()) + result = date_str.parse_string('1999/12/31') + print(result.dump()) - prints:: + prints: - ['1999', '/', '12', '/', '31'] - - day: '31' - - month: '12' - - year: '1999' + .. testoutput:: + + ['1999', '/', '12', '/', '31'] + - day: '31' + - month: '12' + - year: '1999' """ out = [] NL = "\n" @@ -715,23 +843,27 @@ def pprint(self, *args, **kwargs): Accepts additional positional or keyword args as defined for `pprint.pprint `_ . - Example:: + Example: + + .. testcode:: - ident = Word(alphas, alphanums) - num = Word(nums) - func = Forward() - term = ident | num | Group('(' + func + ')') - func <<= ident + Group(Optional(DelimitedList(term))) - result = func.parse_string("fna a,b,(fnb c,d,200),100") - result.pprint(width=40) + ident = Word(alphas, alphanums) + num = Word(nums) + func = Forward() + term = ident | num | Group('(' + func + ')') + func <<= ident + Group(Optional(DelimitedList(term))) + result = func.parse_string("fna a,b,(fnb c,d,200),100") + result.pprint(width=40) - prints:: + prints: - ['fna', - ['a', - 'b', - ['(', 'fnb', ['c', 'd', '200'], ')'], - '100']] + .. testoutput:: + + ['fna', + ['a', + 'b', + ['(', 'fnb', ['c', 'd', '200'], ')'], + '100']] """ pprint.pprint(self.as_list(), *args, **kwargs) @@ -759,38 +891,37 @@ def __dir__(self): return dir(type(self)) + list(self.keys()) @classmethod - def from_dict(cls, other, name=None) -> "ParseResults": + def from_dict(cls, other, name=None) -> ParseResults: """ - Helper classmethod to construct a ``ParseResults`` from a ``dict``, preserving the + Helper classmethod to construct a :class:`ParseResults` from a ``dict``, preserving the name-value relations as results names. If an optional ``name`` argument is - given, a nested ``ParseResults`` will be returned. + given, a nested :class:`ParseResults` will be returned. """ - - def is_iterable(obj): - try: - iter(obj) - except Exception: - return False - # str's are iterable, but in pyparsing, we don't want to iterate over them - else: - return not isinstance(obj, str_type) - ret = cls([]) for k, v in other.items(): if isinstance(v, Mapping): ret += cls.from_dict(v, name=k) else: - ret += cls([v], name=k, asList=is_iterable(v)) + ret += cls([v], name=k, aslist=_is_iterable(v)) if name is not None: ret = cls([ret], name=name) return ret asList = as_list - """Deprecated - use :class:`as_list`""" + """ + .. deprecated:: 3.0.0 + use :meth:`as_list` + """ asDict = as_dict - """Deprecated - use :class:`as_dict`""" + """ + .. deprecated:: 3.0.0 + use :meth:`as_dict` + """ getName = get_name - """Deprecated - use :class:`get_name`""" + """ + .. deprecated:: 3.0.0 + use :meth:`get_name` + """ MutableMapping.register(ParseResults) diff --git a/python/mrchem/input_parser/plumbing/pyparsing/testing.py b/python/mrchem/input_parser/plumbing/pyparsing/testing.py index 5654d47d6..d7b60b852 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/testing.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/testing.py @@ -3,6 +3,7 @@ from contextlib import contextmanager import re import typing +import unittest from .core import ( @@ -12,6 +13,7 @@ __diag__, __compat__, ) +from . import core_builtin_exprs class pyparsing_test: @@ -24,24 +26,37 @@ class reset_pyparsing_context: Context manager to be used when writing unit tests that modify pyparsing config values: - packrat parsing - bounded recursion parsing - - default whitespace characters. + - default whitespace characters - default keyword characters - literal string auto-conversion class - - __diag__ settings + - ``__diag__`` settings - Example:: + Example: - with reset_pyparsing_context(): - # test that literals used to construct a grammar are automatically suppressed - ParserElement.inlineLiteralsUsing(Suppress) + .. testcode:: - term = Word(alphas) | Word(nums) - group = Group('(' + term[...] + ')') + ppt = pyparsing.pyparsing_test - # assert that the '()' characters are not included in the parsed tokens - self.assertParseAndCheckList(group, "(abc 123 def)", ['abc', '123', 'def']) + class MyTestClass(ppt.TestParseResultsAsserts): + def test_literal(self): + with ppt.reset_pyparsing_context(): + # test that literals used to construct + # a grammar are automatically suppressed + ParserElement.inline_literals_using(Suppress) - # after exiting context manager, literals are converted to Literal expressions again + term = Word(alphas) | Word(nums) + group = Group('(' + term[...] + ')') + + # assert that the '()' characters + # are not included in the parsed tokens + self.assertParseAndCheckList( + group, + "(abc 123 def)", + ['abc', '123', 'def'] + ) + + # after exiting context manager, literals + # are converted to Literal expressions again """ def __init__(self): @@ -92,7 +107,7 @@ def restore(self): ParserElement.verbose_stacktrace = self._save_context["verbose_stacktrace"] Keyword.DEFAULT_KEYWORD_CHARS = self._save_context["default_keyword_chars"] - ParserElement.inlineLiteralsUsing( + ParserElement.inline_literals_using( self._save_context["literal_string_class"] ) @@ -108,6 +123,10 @@ def restore(self): "recursion_enabled" ] + # clear debug flags on all builtins + for expr in core_builtin_exprs: + expr.set_debug(False) + __compat__.collect_all_And_tokens = self._save_context["__compat__"] return self @@ -123,7 +142,7 @@ def __enter__(self): def __exit__(self, *args): self.restore() - class TestParseResultsAsserts: + class TestParseResultsAsserts(unittest.TestCase): """ A mixin class to add parse results assertion methods to normal unittest.TestCase classes. """ @@ -145,7 +164,7 @@ def assertParseAndCheckList( ): """ Convenience wrapper assert to test a parser element and input string, and assert that - the resulting ``ParseResults.asList()`` is equal to the ``expected_list``. + the resulting :meth:`ParseResults.as_list` is equal to the ``expected_list``. """ result = expr.parse_string(test_string, parse_all=True) if verbose: @@ -159,9 +178,9 @@ def assertParseAndCheckDict( ): """ Convenience wrapper assert to test a parser element and input string, and assert that - the resulting ``ParseResults.asDict()`` is equal to the ``expected_dict``. + the resulting :meth:`ParseResults.as_dict` is equal to the ``expected_dict``. """ - result = expr.parse_string(test_string, parseAll=True) + result = expr.parse_string(test_string, parse_all=True) if verbose: print(result.dump()) else: @@ -172,13 +191,20 @@ def assertRunTestResults( self, run_tests_report, expected_parse_results=None, msg=None ): """ - Unit test assertion to evaluate output of ``ParserElement.runTests()``. If a list of - list-dict tuples is given as the ``expected_parse_results`` argument, then these are zipped - with the report tuples returned by ``runTests`` and evaluated using ``assertParseResultsEquals``. - Finally, asserts that the overall ``runTests()`` success value is ``True``. - - :param run_tests_report: tuple(bool, [tuple(str, ParseResults or Exception)]) returned from runTests - :param expected_parse_results (optional): [tuple(str, list, dict, Exception)] + Unit test assertion to evaluate output of + :meth:`~ParserElement.run_tests`. + + If a list of list-dict tuples is given as the + ``expected_parse_results`` argument, then these are zipped + with the report tuples returned by ``run_tests()`` + and evaluated using :meth:`assertParseResultsEquals`. + Finally, asserts that the overall + `:meth:~ParserElement.run_tests` success value is ``True``. + + :param run_tests_report: the return value from :meth:`ParserElement.run_tests` + :type run_tests_report: tuple[bool, list[tuple[str, ParseResults | Exception]]] + :param expected_parse_results: (optional) + :type expected_parse_results: list[tuple[str | list | dict | Exception, ...]] """ run_test_success, run_test_results = run_tests_report @@ -257,27 +283,44 @@ def with_line_numbers( eol_mark: str = "|", mark_spaces: typing.Optional[str] = None, mark_control: typing.Optional[str] = None, + *, + indent: typing.Union[str, int] = "", + base_1: bool = True, ) -> str: """ Helpful method for debugging a parser - prints a string with line and column numbers. - (Line and column numbers are 1-based.) - - :param s: tuple(bool, str - string to be printed with line and column numbers - :param start_line: int - (optional) starting line number in s to print (default=1) - :param end_line: int - (optional) ending line number in s to print (default=len(s)) - :param expand_tabs: bool - (optional) expand tabs to spaces, to match the pyparsing default - :param eol_mark: str - (optional) string to mark the end of lines, helps visualize trailing spaces (default="|") - :param mark_spaces: str - (optional) special character to display in place of spaces - :param mark_control: str - (optional) convert non-printing control characters to a placeholding - character; valid values: - - "unicode" - replaces control chars with Unicode symbols, such as "␍" and "␊" - - any single character string - replace control characters with given string - - None (default) - string is displayed as-is - - :return: str - input string with leading line numbers and column number headers + (Line and column numbers are 1-based by default - if debugging a parse action, + pass base_1=False, to correspond to the loc value passed to the parse action.) + + :param s: string to be printed with line and column numbers + :param start_line: starting line number in s to print (default=1) + :param end_line: ending line number in s to print (default=len(s)) + :param expand_tabs: expand tabs to spaces, to match the pyparsing default + :param eol_mark: string to mark the end of lines, helps visualize trailing spaces + :param mark_spaces: special character to display in place of spaces + :param mark_control: convert non-printing control characters to a placeholding + character; valid values: + + - ``"unicode"`` - replaces control chars with Unicode symbols, such as "␍" and "␊" + - any single character string - replace control characters with given string + - ``None`` (default) - string is displayed as-is + + + :param indent: string to indent with line and column numbers; if an int + is passed, converted to ``" " * indent`` + :param base_1: whether to label string using base 1; if False, string will be + labeled based at 0 + + :returns: input string with leading line numbers and column number headers + + .. versionchanged:: 3.2.0 + New ``indent`` and ``base_1`` arguments. """ if expand_tabs: s = s.expandtabs() + if isinstance(indent, int): + indent = " " * indent + indent = indent.expandtabs() if mark_control is not None: mark_control = typing.cast(str, mark_control) if mark_control == "unicode": @@ -300,25 +343,30 @@ def with_line_numbers( else: s = s.replace(" ", mark_spaces) if start_line is None: - start_line = 1 + start_line = 0 if end_line is None: - end_line = len(s) - end_line = min(end_line, len(s)) - start_line = min(max(1, start_line), end_line) + end_line = len(s.splitlines()) + end_line = min(end_line, len(s.splitlines())) + start_line = min(max(0, start_line), end_line) if mark_control != "unicode": - s_lines = s.splitlines()[start_line - 1 : end_line] + s_lines = s.splitlines()[max(start_line - base_1, 0) : end_line] else: - s_lines = [line + "␊" for line in s.split("␊")[start_line - 1 : end_line]] + s_lines = [ + line + "␊" + for line in s.split("␊")[max(start_line - base_1, 0) : end_line] + ] if not s_lines: return "" lineno_width = len(str(end_line)) max_line_len = max(len(line) for line in s_lines) - lead = " " * (lineno_width + 1) + lead = f"{indent}{' ' * (lineno_width + 1)}" + if max_line_len >= 99: header0 = ( lead + + ("" if base_1 else " ") + "".join( f"{' ' * 99}{(i + 1) % 100}" for i in range(max(max_line_len // 100, 1)) @@ -327,19 +375,24 @@ def with_line_numbers( ) else: header0 = "" + header1 = ( - header0 + ("" if base_1 else " ") + lead + "".join(f" {(i + 1) % 10}" for i in range(-(-max_line_len // 10))) + "\n" ) - header2 = lead + "1234567890" * (-(-max_line_len // 10)) + "\n" + digits = "1234567890" + header2 = ( + lead + ("" if base_1 else "0") + digits * (-(-max_line_len // 10)) + "\n" + ) return ( - header1 + header0 + + header1 + header2 + "\n".join( - f"{i:{lineno_width}d}:{line}{eol_mark}" - for i, line in enumerate(s_lines, start=start_line) + f"{indent}{i:{lineno_width}d}:{line}{eol_mark}" + for i, line in enumerate(s_lines, start=start_line + base_1) ) + "\n" ) diff --git a/python/mrchem/input_parser/plumbing/pyparsing/tools/__init__.py b/python/mrchem/input_parser/plumbing/pyparsing/tools/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/python/mrchem/input_parser/plumbing/pyparsing/tools/cvt_pyparsing_pep8_names.py b/python/mrchem/input_parser/plumbing/pyparsing/tools/cvt_pyparsing_pep8_names.py new file mode 100644 index 000000000..ecd2be7b4 --- /dev/null +++ b/python/mrchem/input_parser/plumbing/pyparsing/tools/cvt_pyparsing_pep8_names.py @@ -0,0 +1,142 @@ +import warnings +from functools import lru_cache +import pyparsing as pp + + +@lru_cache(maxsize=None) +def camel_to_snake(s: str) -> str: + """ + Convert CamelCase to snake_case. + """ + return "".join(f"_{c.lower()}" if c.isupper() else c for c in s).lstrip("_") + + +pre_pep8_method_names = """ +addCondition addParseAction anyCloseTag anyOpenTag asDict asList cStyleComment canParseNext conditionAsParseAction +convertToDate convertToDatetime convertToFloat convertToInteger countedArray cppStyleComment dblQuotedString +dblSlashComment defaultName dictOf disableMemoization downcaseTokens enableLeftRecursion enablePackrat getName +htmlComment ignoreWhitespace infixNotation inlineLiteralsUsing javaStyleComment leaveWhitespace +lineEnd lineStart matchOnlyAtCol matchPreviousExpr matchPreviousLiteral nestedExpr nullDebugAction oneOf +originalTextFor parseFile parseString parseWithTabs pythonStyleComment quotedString removeQuotes replaceWith +resetCache restOfLine runTests scanString searchString setBreak setDebug setDebugActions setDefaultWhitespaceChars +setFailAction setName setParseAction setResultsName setWhitespaceChars sglQuotedString stringEnd stringStart tokenMap +traceParseAction transformString tryParse unicodeString upcaseTokens withAttribute withClass +""".split() + +special_changes = { + "opAssoc": "OpAssoc", + "delimitedList": "DelimitedList", + "delimited_list": "DelimitedList", + "replaceHTMLEntity": "replace_html_entity", + "makeHTMLTags": "make_html_tags", + "makeXMLTags": "make_xml_tags", + "commonHTMLEntity": "common_html_entity", + "stripHTMLTags": "strip_html_tags", + "indentedBlock": "IndentedBlock", + "locatedExpr": "Located", +} + +pre_pep8_arg_names = """parseAll maxMatches listAllMatches callDuringTry includeSeparators fullDump printResults +failureTests postParse matchString identChars maxMismatches initChars bodyChars asKeyword excludeChars asGroupList +asMatch quoteChar escChar escQuote unquoteResults endQuoteChar convertWhitespaceEscapes notChars wordChars stopOn +failOn joinString markerString intExpr useRegex asString ignoreExpr""".split() + +special_changes_arg_names = { + "asList": "aslist", +} + +pre_pep8_method_name = pp.one_of(pre_pep8_method_names, as_keyword=True) +pre_pep8_method_name.set_parse_action(lambda t: camel_to_snake(t[0])) +special_pre_pep8_name = pp.one_of(special_changes, as_keyword=True) +def update_special_changes(s, l, t): + if t[0] == "indentedBlock": + warnings.warn( + "Conversion of 'indentedBlock' to new 'IndentedBlock'" + " requires added code changes to remove 'indentStack' argument\n" + f" {pp.lineno(l, s)}: {pp.line(l, s)}", + stacklevel=2, + ) + elif t[0] == "locatedExpr": + warnings.warn( + "Conversion of 'locatedExpr' to new 'Located'" + " may require added code changes - Located does not automatically" + " group parsed elements\n" + f" {pp.lineno(l, s)}: {pp.line(l, s)}", + stacklevel=2, + ) + return special_changes[t[0]] +special_pre_pep8_name.set_parse_action(update_special_changes) +# only replace arg names if part of an arg list +pre_pep8_arg_name = pp.Regex( + rf"{pp.util.make_compressed_re(pre_pep8_arg_names)}" +) + pp.FollowedBy("=") +pre_pep8_arg_name.set_parse_action(lambda t: camel_to_snake(t[0])) +special_pre_pep8_arg_name = pp.one_of(special_changes_arg_names, as_keyword=True) + pp.FollowedBy("=") +special_pre_pep8_arg_name.set_parse_action(lambda t: special_changes_arg_names[t[0]]) + +pep8_converter = special_pre_pep8_arg_name | pre_pep8_method_name | special_pre_pep8_name | pre_pep8_arg_name + +if __name__ == "__main__": + import argparse + from pathlib import Path + import sys + + argparser = argparse.ArgumentParser( + description = ( + "Utility to convert Python pyparsing scripts using legacy" + " camelCase names to use PEP8 snake_case names." + "\nBy default, this script will only show whether this script would make any changes." + ) + ) + argparser.add_argument("--verbose", "-v", action="store_true", help="Show unified diff for each source file") + argparser.add_argument("-vv", action="store_true", dest="verbose2", help="Show unified diff for each source file, plus names of scanned files with no changes") + argparser.add_argument("--update", "-u", action="store_true", help="Update source files in-place") + argparser.add_argument("--encoding", type=str, default="utf-8", help="Encoding of source files (default: utf-8)") + argparser.add_argument("--exit-zero-even-if-changed", "-exit0", action="store_true", help="Exit with status code 0 even if changes were made") + argparser.add_argument("source_filename", nargs="+", help="Source filenames or filename patterns of Python files to be converted") + args = argparser.parse_args() + + + def show_diffs(original, modified): + import difflib + + diff = difflib.unified_diff( + original.splitlines(), modified.splitlines(), lineterm="" + ) + sys.stdout.writelines(f"{diff_line}\n" for diff_line in diff) + + exit_status = 0 + + for filename_pattern in args.source_filename: + + for filename in Path().glob(filename_pattern): + if not Path(filename).is_file(): + continue + + try: + original_contents = Path(filename).read_text(encoding=args.encoding) + modified_contents = pep8_converter.transform_string( + original_contents + ) + + if modified_contents != original_contents: + if args.update: + Path(filename).write_text(modified_contents, encoding=args.encoding) + print(f"Converted {filename}") + else: + print(f"Found required changes in {filename}") + + if args.verbose: + show_diffs(original_contents, modified_contents) + print() + + exit_status = 1 + + else: + if args.verbose2: + print(f"No required changes in {filename}") + + except Exception as e: + print(f"Failed to convert {filename}: {type(e).__name__}: {e}") + + sys.exit(exit_status if not args.exit_zero_even_if_changed else 0) diff --git a/python/mrchem/input_parser/plumbing/pyparsing/unicode.py b/python/mrchem/input_parser/plumbing/pyparsing/unicode.py index 426b8b238..32bb94e43 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/unicode.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/unicode.py @@ -2,7 +2,7 @@ import sys from itertools import filterfalse -from typing import List, Tuple, Union +from typing import Union class _lazyclassproperty: @@ -25,7 +25,7 @@ def __get__(self, obj, cls): return cls._intern[attrname] -UnicodeRangeList = List[Union[Tuple[int, int], Tuple[int]]] +UnicodeRangeList = list[Union[tuple[int, int], tuple[int]]] class unicode_set: @@ -53,59 +53,61 @@ class CJK(Chinese, Japanese, Korean): _ranges: UnicodeRangeList = [] @_lazyclassproperty - def _chars_for_ranges(cls): - ret = [] - for cc in cls.__mro__: + def _chars_for_ranges(cls) -> list[str]: + ret: list[int] = [] + for cc in cls.__mro__: # type: ignore[attr-defined] if cc is unicode_set: break for rr in getattr(cc, "_ranges", ()): ret.extend(range(rr[0], rr[-1] + 1)) - return [chr(c) for c in sorted(set(ret))] + return sorted(chr(c) for c in set(ret)) @_lazyclassproperty - def printables(cls): + def printables(cls) -> str: """all non-whitespace characters in this range""" return "".join(filterfalse(str.isspace, cls._chars_for_ranges)) @_lazyclassproperty - def alphas(cls): + def alphas(cls) -> str: """all alphabetic characters in this range""" return "".join(filter(str.isalpha, cls._chars_for_ranges)) @_lazyclassproperty - def nums(cls): + def nums(cls) -> str: """all numeric digit characters in this range""" return "".join(filter(str.isdigit, cls._chars_for_ranges)) @_lazyclassproperty - def alphanums(cls): + def alphanums(cls) -> str: """all alphanumeric characters in this range""" return cls.alphas + cls.nums @_lazyclassproperty - def identchars(cls): + def identchars(cls) -> str: """all characters in this range that are valid identifier characters, plus underscore '_'""" return "".join( sorted( - set( - "".join(filter(str.isidentifier, cls._chars_for_ranges)) - + "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyzªµº" - + "ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ" - + "_" + set(filter(str.isidentifier, cls._chars_for_ranges)) + | set( + "ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyzªµº" + "ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ" + "_" ) ) ) @_lazyclassproperty - def identbodychars(cls): + def identbodychars(cls) -> str: """ all characters in this range that are valid identifier body characters, plus the digits 0-9, and · (Unicode MIDDLE DOT) """ identifier_chars = set( - c for c in cls._chars_for_ranges if ("_" + c).isidentifier() + c for c in cls._chars_for_ranges if f"_{c}".isidentifier() + ) + return "".join( + sorted(identifier_chars | set(cls.identchars) | set("0123456789·")) ) - return "".join(sorted(identifier_chars | set(cls.identchars + "0123456789·"))) @_lazyclassproperty def identifier(cls): diff --git a/python/mrchem/input_parser/plumbing/pyparsing/util.py b/python/mrchem/input_parser/plumbing/pyparsing/util.py index 4ae018a96..62295915f 100644 --- a/python/mrchem/input_parser/plumbing/pyparsing/util.py +++ b/python/mrchem/input_parser/plumbing/pyparsing/util.py @@ -1,11 +1,14 @@ # util.py +import contextlib +import re +from functools import lru_cache, wraps import inspect -import warnings -import types -import collections import itertools -from functools import lru_cache, wraps -from typing import Callable, List, Union, Iterable, TypeVar, cast +import types +from typing import Callable, Union, Iterable, TypeVar, cast, Any +import warnings + +from .warnings import PyparsingDeprecationWarning, PyparsingDiagnosticWarning _bslash = chr(92) C = TypeVar("C", bound=Callable) @@ -14,8 +17,8 @@ class __config_flags: """Internal class for defining compatibility and debugging flags""" - _all_names: List[str] = [] - _fixed_names: List[str] = [] + _all_names: list[str] = [] + _fixed_names: list[str] = [] _type_desc = "configuration" @classmethod @@ -24,6 +27,7 @@ def _set(cls, dname, value): warnings.warn( f"{cls.__name__}.{dname} {cls._type_desc} is {str(getattr(cls, dname)).upper()}" f" and cannot be overridden", + PyparsingDiagnosticWarning, stacklevel=3, ) return @@ -44,7 +48,7 @@ def col(loc: int, strg: str) -> int: Note: the default parsing behavior is to expand tabs in the input string before starting the parsing process. See - :class:`ParserElement.parse_string` for more + :meth:`ParserElement.parse_string` for more information on parsing strings containing ```` s, and suggested methods to maintain a consistent view of the parsed string, the parse location, and line and column positions within the parsed string. @@ -59,7 +63,7 @@ def lineno(loc: int, strg: str) -> int: The first line is number 1. Note - the default parsing behavior is to expand tabs in the input string - before starting the parsing process. See :class:`ParserElement.parse_string` + before starting the parsing process. See :meth:`ParserElement.parse_string` for more information on parsing strings containing ```` s, and suggested methods to maintain a consistent view of the parsed string, the parse location, and line and column positions within the parsed string. @@ -100,27 +104,24 @@ def clear(_): class _FifoCache: def __init__(self, size): - self.not_in_cache = not_in_cache = object() cache = {} - keyring = [object()] * size + self.size = size + self.not_in_cache = not_in_cache = object() cache_get = cache.get cache_pop = cache.pop - keyiter = itertools.cycle(range(size)) def get(_, key): return cache_get(key, not_in_cache) def set_(_, key, value): cache[key] = value - i = next(keyiter) - cache_pop(keyring[i], None) - keyring[i] = key + while len(cache) > size: + # pop oldest element in cache by getting the first key + cache_pop(next(iter(cache))) def clear(_): cache.clear() - keyring[:] = [object()] * size - self.size = size self.get = types.MethodType(get, self) self.set = types.MethodType(set_, self) self.clear = types.MethodType(clear, self) @@ -137,13 +138,13 @@ class LRUMemo: def __init__(self, capacity): self._capacity = capacity self._active = {} - self._memory = collections.OrderedDict() + self._memory = {} def __getitem__(self, key): try: return self._active[key] except KeyError: - self._memory.move_to_end(key) + self._memory[key] = self._memory.pop(key) return self._memory[key] def __setitem__(self, key, value): @@ -156,8 +157,9 @@ def __delitem__(self, key): except KeyError: pass else: - while len(self._memory) >= self._capacity: - self._memory.popitem(last=False) + oldest_keys = list(self._memory)[: -(self._capacity + 1)] + for key_to_delete in oldest_keys: + self._memory.pop(key_to_delete) self._memory[key] = value def clear(self): @@ -183,95 +185,330 @@ def _escape_regex_range_chars(s: str) -> str: return str(s) +class _GroupConsecutive: + """ + Used as a callable `key` for itertools.groupby to group + characters that are consecutive: + + .. testcode:: + + from itertools import groupby + from pyparsing.util import _GroupConsecutive + + grouped = groupby("abcdejkmpqrs", key=_GroupConsecutive()) + for index, group in grouped: + print(tuple([index, list(group)])) + + prints: + + .. testoutput:: + + (0, ['a', 'b', 'c', 'd', 'e']) + (1, ['j', 'k']) + (2, ['m']) + (3, ['p', 'q', 'r', 's']) + """ + + def __init__(self) -> None: + self.prev = 0 + self.counter = itertools.count() + self.value = -1 + + def __call__(self, char: str) -> int: + c_int = ord(char) + self.prev, prev = c_int, self.prev + if c_int - prev > 1: + self.value = next(self.counter) + return self.value + + +def _is_iterable(obj, _str_type=(str, bytes), _iter_exception=Exception): + # str's are iterable, but in pyparsing, we don't want to iterate over them + if isinstance(obj, _str_type): + return False + + try: + iter(obj) + except _iter_exception: # noqa + return False + else: + return True + + +def _escape_re_range_char(c: str) -> str: + return fr"\{c}" if c in r"\^-][" else c + + def _collapse_string_to_ranges( s: Union[str, Iterable[str]], re_escape: bool = True ) -> str: - def is_consecutive(c): - c_int = ord(c) - is_consecutive.prev, prev = c_int, is_consecutive.prev - if c_int - prev > 1: - is_consecutive.value = next(is_consecutive.counter) - return is_consecutive.value + r""" + Take a string or list of single-character strings, and return + a string of the consecutive characters in that string collapsed + into groups, as might be used in a regular expression '[a-z]' + character set:: + + 'a' -> 'a' -> '[a]' + 'bc' -> 'bc' -> '[bc]' + 'defgh' -> 'd-h' -> '[d-h]' + 'fdgeh' -> 'd-h' -> '[d-h]' + 'jklnpqrtu' -> 'j-lnp-rtu' -> '[j-lnp-rtu]' - is_consecutive.prev = 0 # type: ignore [attr-defined] - is_consecutive.counter = itertools.count() # type: ignore [attr-defined] - is_consecutive.value = -1 # type: ignore [attr-defined] + Duplicates get collapsed out:: - def escape_re_range_char(c): - return "\\" + c if c in r"\^-][" else c + 'aaa' -> 'a' -> '[a]' + 'bcbccb' -> 'bc' -> '[bc]' + 'defghhgf' -> 'd-h' -> '[d-h]' + 'jklnpqrjjjtu' -> 'j-lnp-rtu' -> '[j-lnp-rtu]' - def no_escape_re_range_char(c): - return c + Spaces are preserved:: - if not re_escape: - escape_re_range_char = no_escape_re_range_char + 'ab c' -> ' a-c' -> '[ a-c]' + + Characters that are significant when defining regex ranges + get escaped:: + + 'acde[]-' -> r'\-\[\]ac-e' -> r'[\-\[\]ac-e]' + """ + + # Developer notes: + # - Do not optimize this code assuming that the given input string + # or internal lists will be short (such as in loading generators into + # lists to make it easier to find the last element); this method is also + # used to generate regex ranges for character sets in the pyparsing.unicode + # classes, and these can be _very_ long lists of strings + + escape_re_range_char: Callable[[str], str] + if re_escape: + escape_re_range_char = _escape_re_range_char + else: + escape_re_range_char = lambda ss: ss ret = [] - s = "".join(sorted(set(s))) - if len(s) > 3: - for _, chars in itertools.groupby(s, key=is_consecutive): + + # reduce input string to remove duplicates, and put in sorted order + s_chars: list[str] = sorted(set(s)) + + if len(s_chars) > 2: + # find groups of characters that are consecutive (can be collapsed + # down to "-") + for _, chars in itertools.groupby(s_chars, key=_GroupConsecutive()): + # _ is unimportant, is just used to identify groups + # chars is an iterator of one or more consecutive characters + # that comprise the current group first = last = next(chars) - last = collections.deque( - itertools.chain(iter([last]), chars), maxlen=1 - ).pop() + with contextlib.suppress(ValueError): + *_, last = chars + if first == last: + # there was only a single char in this group ret.append(escape_re_range_char(first)) + + elif last == chr(ord(first) + 1): + # there were only 2 characters in this group + # 'a','b' -> 'ab' + ret.append(f"{escape_re_range_char(first)}{escape_re_range_char(last)}") + else: - sep = "" if ord(last) == ord(first) + 1 else "-" + # there were > 2 characters in this group, make into a range + # 'c','d','e' -> 'c-e' ret.append( - f"{escape_re_range_char(first)}{sep}{escape_re_range_char(last)}" + f"{escape_re_range_char(first)}-{escape_re_range_char(last)}" ) else: - ret = [escape_re_range_char(c) for c in s] + # only 1 or 2 chars were given to form into groups + # 'a' -> ['a'] + # 'bc' -> ['b', 'c'] + # 'dg' -> ['d', 'g'] + # no need to list them with "-", just return as a list + # (after escaping) + ret = [escape_re_range_char(c) for c in s_chars] return "".join(ret) -def _flatten(ll: list) -> list: +def _flatten(ll: Iterable) -> list: ret = [] for i in ll: - if isinstance(i, list): + # Developer notes: + # - do not collapse this section of code, isinstance checks are done + # in optimal order + if isinstance(i, str): + ret.append(i) + elif isinstance(i, Iterable): ret.extend(_flatten(i)) else: ret.append(i) return ret +def _convert_escaped_numerics_to_char(s: str) -> str: + if s == "0": + return "\0" + if s.isdigit() and len(s) == 3: + return chr(int(s, 8)) + elif s.startswith(("u", "x")): + return chr(int(s[1:], 16)) + return s + + +def make_compressed_re( + word_list: Iterable[str], + max_level: int = 2, + *, + non_capturing_groups: bool = True, + _level: int = 1, +) -> str: + """ + Create a regular expression string from a list of words, collapsing by common + prefixes and optional suffixes. + + Calls itself recursively to build nested sublists for each group of suffixes + that have a shared prefix. + """ + + def get_suffixes_from_common_prefixes(namelist: list[str]): + if len(namelist) > 1: + for prefix, suffixes in itertools.groupby(namelist, key=lambda s: s[:1]): + yield prefix, sorted([s[1:] for s in suffixes], key=len, reverse=True) + else: + yield namelist[0][0], [namelist[0][1:]] + + if _level == 1: + if not word_list: + raise ValueError("no words given to make_compressed_re()") + + if "" in word_list: + raise ValueError("word list cannot contain empty string") + else: + # internal recursive call, just return empty string if no words + if not word_list: + return "" + + # dedupe the word list + word_list = list({}.fromkeys(word_list)) + + if max_level == 0: + if any(len(wd) > 1 for wd in word_list): + return "|".join( + sorted([re.escape(wd) for wd in word_list], key=len, reverse=True) + ) + else: + return f"[{''.join(_escape_regex_range_chars(wd) for wd in word_list)}]" + + ret = [] + sep = "" + ncgroup = "?:" if non_capturing_groups else "" + + for initial, suffixes in get_suffixes_from_common_prefixes(sorted(word_list)): + ret.append(sep) + sep = "|" + + initial = re.escape(initial) + + trailing = "" + if "" in suffixes: + trailing = "?" + suffixes.remove("") + + if len(suffixes) > 1: + if all(len(s) == 1 for s in suffixes): + ret.append( + f"{initial}[{''.join(_escape_regex_range_chars(s) for s in suffixes)}]{trailing}" + ) + else: + if _level < max_level: + suffix_re = make_compressed_re( + sorted(suffixes), + max_level, + non_capturing_groups=non_capturing_groups, + _level=_level + 1, + ) + ret.append(f"{initial}({ncgroup}{suffix_re}){trailing}") + else: + if all(len(s) == 1 for s in suffixes): + ret.append( + f"{initial}[{''.join(_escape_regex_range_chars(s) for s in suffixes)}]{trailing}" + ) + else: + suffixes.sort(key=len, reverse=True) + ret.append( + f"{initial}({ncgroup}{'|'.join(re.escape(s) for s in suffixes)}){trailing}" + ) + else: + if suffixes: + suffix = re.escape(suffixes[0]) + if len(suffix) > 1 and trailing: + ret.append(f"{initial}({ncgroup}{suffix}){trailing}") + else: + ret.append(f"{initial}{suffix}{trailing}") + else: + ret.append(initial) + return "".join(ret) + + def replaced_by_pep8(compat_name: str, fn: C) -> C: - # In a future version, uncomment the code in the internal _inner() functions - # to begin emitting DeprecationWarnings. # Unwrap staticmethod/classmethod fn = getattr(fn, "__func__", fn) # (Presence of 'self' arg in signature is used by explain_exception() methods, so we take # some extra steps to add it if present in decorated function.) - if "self" == list(inspect.signature(fn).parameters)[0]: + if ["self"] == list(inspect.signature(fn).parameters)[:1]: @wraps(fn) def _inner(self, *args, **kwargs): - # warnings.warn( - # f"Deprecated - use {fn.__name__}", DeprecationWarning, stacklevel=2 - # ) + warnings.warn( + f"{compat_name!r} deprecated - use {fn.__name__!r}", + PyparsingDeprecationWarning, + stacklevel=2, + ) return fn(self, *args, **kwargs) else: @wraps(fn) def _inner(*args, **kwargs): - # warnings.warn( - # f"Deprecated - use {fn.__name__}", DeprecationWarning, stacklevel=2 - # ) + warnings.warn( + f"{compat_name!r} deprecated - use {fn.__name__!r}", + PyparsingDeprecationWarning, + stacklevel=2, + ) return fn(*args, **kwargs) - _inner.__doc__ = f"""Deprecated - use :class:`{fn.__name__}`""" + _inner.__doc__ = f""" + .. deprecated:: 3.0.0 + Use :class:`{fn.__name__}` instead + """ _inner.__name__ = compat_name _inner.__annotations__ = fn.__annotations__ if isinstance(fn, types.FunctionType): - _inner.__kwdefaults__ = fn.__kwdefaults__ + _inner.__kwdefaults__ = fn.__kwdefaults__ # type: ignore [attr-defined] elif isinstance(fn, type) and hasattr(fn, "__init__"): - _inner.__kwdefaults__ = fn.__init__.__kwdefaults__ + _inner.__kwdefaults__ = fn.__init__.__kwdefaults__ # type: ignore [misc,attr-defined] else: - _inner.__kwdefaults__ = None + _inner.__kwdefaults__ = None # type: ignore [attr-defined] _inner.__qualname__ = fn.__qualname__ return cast(C, _inner) + + +def _to_pep8_name(s: str, _re_sub_pattern=re.compile(r"([a-z])([A-Z])")) -> str: + s = _re_sub_pattern.sub(r"\1_\2", s) + return s.lower() + + +def deprecate_argument( + kwargs: dict[str, Any], arg_name: str, default_value=None, *, new_name: str = "" +) -> Any: + + if arg_name in kwargs: + new_name = new_name or _to_pep8_name(arg_name) + warnings.warn( + f"{arg_name!r} argument is deprecated, use {new_name!r}", + category=PyparsingDeprecationWarning, + stacklevel=3, + ) + else: + kwargs[arg_name] = default_value + + return kwargs[arg_name] diff --git a/python/mrchem/input_parser/plumbing/pyparsing/warnings.py b/python/mrchem/input_parser/plumbing/pyparsing/warnings.py new file mode 100644 index 000000000..1e4e9425e --- /dev/null +++ b/python/mrchem/input_parser/plumbing/pyparsing/warnings.py @@ -0,0 +1,10 @@ +class PyparsingWarning(UserWarning): + """Base warning class for all pyparsing warnings""" + + +class PyparsingDeprecationWarning(PyparsingWarning, DeprecationWarning): + """Base warning class for all pyparsing deprecation warnings""" + + +class PyparsingDiagnosticWarning(PyparsingWarning): + """Base warning class for all pyparsing diagnostic warnings""" diff --git a/python/template.yml b/python/template.yml index b382b8575..734c40153 100644 --- a/python/template.yml +++ b/python/template.yml @@ -192,11 +192,22 @@ sections: default: -1 docstring: | Number of MPI processes exclusively dedicated to manage orbital bank. + - name: bank_per_node + type: int + default: -1 + docstring: | + Number of MPI processes per node exclusively dedicated to manage orbital bank. - name: omp_threads type: int default: -1 docstring: | - Force the number of omp threads (leave default is better). + Force the number of omp threads for worker processes (leave default is better). + - name: use_omp_num_threads + type: bool + default: false + docstring: | + This will use the environment variable OMP_NUM_THREADS to determine the + average number of threads for OMP (bank will use 1, workers may use more). - name: Basis docstring: | Define polynomial basis. @@ -272,9 +283,10 @@ sections: - name: method type: str predicates: - - value.lower() in ['core', 'hartree', 'hf', 'hartreefock', 'hartree-fock', - 'dft', 'lda', 'svwn3', 'svwn5', 'pbe', 'pbe0', 'bpw91', 'bp86', 'b3p86', - 'b3p86-g', 'blyp', 'b3lyp', 'b3lyp-g', 'olyp', 'kt1', 'kt2', 'kt3'] + - value.lower() in ['core', 'hartree', 'hf', 'hartreefock', + 'hartree-fock', 'dft', 'lda', 'svwn3', 'svwn5', 'pbe', 'pbe0', + 'bpw91', 'bp86', 'b3p86', 'b3p86-g', 'blyp', 'b3lyp', 'b3lyp-g', + 'olyp', 'kt1', 'kt2', 'kt3'] docstring: | Wavefunction method. See predicates for valid methods. ``hf``, ``hartreefock`` and ``hartree-fock`` all mean the same thing, while ``lda`` @@ -311,13 +323,31 @@ sections: type: str default: point_like predicates: - - value.lower() in ['point_like', 'point_parabola', 'point_minimal', 'finite_gaussian', - 'finite_sphere'] + - value.lower() in ['point_like', 'point_parabola', 'point_minimal', + 'finite_gaussian', 'finite_sphere'] docstring: | Type of nucleus model. Point-like (numerical smoothing): HFYGB (default), parabola or minimal. Finite models (physical smoothing): Gaussian or Homogeneous sphere Finite models are derived from nuclear RMS radius, Visscher (1997) + - name: Pseudopotential + docstring: | + Define the pseudopotentials. + keywords: + - name: pp_files + type: str + docstring: | + Json string of pseudopotential files. The key can be the element symbol or a number. + When the key is an element symbol, all atoms of that element will use the given pseudopotential. + When the key is a number (index is 1 based), the corresponding atom will use the given pseudopotential. + When the value is an empty string, an all electron calculation will + be performed for the corresponding atom or element. + default: '{}' + - name: pp_prec + type: float + default: user['world_prec'] + docstring: | + Precision parameter used in construction of pseudopotentials. - name: ZORA docstring: | Define required parameters for the ZORA Hamiltonian. @@ -631,7 +661,7 @@ sections: type: str default: cube_vectors/ docstring: | - Directory where cube vectors are stored for mrchem calculation. + Directory where cube vectors are stored for MRChem calculation. - name: SCF docstring: | @@ -702,8 +732,9 @@ sections: type: str default: sad_gto predicates: - - value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', 'core_tz', - 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', 'sad_gto', 'cube'] + - value.lower() in ['mw', 'chk', 'gto', 'core_sz', 'core_dz', + 'core_tz', 'core_qz', 'sad_sz', 'sad_dz', 'sad_tz', 'sad_qz', + 'sad_gto', 'cube', 'nao'] docstring: | Type of initial guess for ground state orbitals. ``chk`` restarts a previous calculation which was dumped using the @@ -720,6 +751,24 @@ sections: basis (SZ, DZ, TZ or QZ) using a Core or Superposition of Atomic Densities Hamiltonian, respectively. ``cube`` will start from orbitals saved in cubefiles from external calculations. + ``nao`` will start from orbitals saved in NAO format from external calculations. + It also allows for some mixing iterations to converge the initial guess within the + nao basis. + - name: nao_directory + type: str + default: none + docstring: | + Directory where NAO orbitals are stored for MRChem calculation. + - name: initial_mixing_steps + type: int + default: 4 + docstring: | + Number of mixing iterations to converge the initial guess within the nao basis. + - name: initial_mixing_step_size + type: float + default: 0.4 + docstring: | + Step size for the mixing iterations to converge the initial guess within the nao basis. - name: write_checkpoint type: bool default: false @@ -743,6 +792,13 @@ sections: Write final orbitals to disk, file name ``/phi_

_scf_idx_<0..Np/Na/Nb>``. Can be used as ``mw`` initial guess in subsequent calculations. + - name: write_orbitals_txt + type: bool + default: false + docstring: | + Write final orbitals to disk, in text format, file name + ``/phi_

_scf_idx_<0..Np/Na/Nb>``. + Can be used as ``mw`` initial guess in subsequent calculations. - name: path_orbitals type: str default: orbitals @@ -757,6 +813,12 @@ sections: default: true docstring: | Localize/Diagonalize the initial guess orbitals before calculating the initial guess energy. + - name: deltascf_method + type: str + default: none + docstring: | + Method to use for a DeltaSCF calculation. Options are ``none`` for a normal SCF run, + ``MOM`` for a run using the MOM method and ``IMOM`` for a run using the IMOM method. - name: Response docstring: | Includes parameters related to the response SCF optimization. @@ -931,7 +993,8 @@ sections: solvent used. - name: dynamic type: float - default: user['PCM']['Solvent']['Permittivity']['epsilon_out']['static'] + default: + user['PCM']['Solvent']['Permittivity']['epsilon_out']['static'] docstring: | Dynamic permittivity outside the cavity. This is characteristic of the solvent used and relevant only in @@ -1115,6 +1178,16 @@ sections: docstring: | The geometry optimization stopps when the absolute value of all force components is smaller than this keyword. A value between 1e-3 and 1e-4 is tight enough for most applications. + - name: OrbitalOccupancies + docstring: | + Modify the default orbital occupancies in order to perform a DeltaSCF calculation. + keywords: + - name: occupancies + type: str + default: '' + docstring: | + List of orbitals, i, for which the default occupancy, f, should be overwritten, written + as a list in the format "i f_up f_down", where the orbitals are indexed from zero. - name: Constants docstring: Physical and mathematical constants used by MRChem keywords: diff --git a/share/hirshfeld/lda/Ag.json b/share/hirshfeld/lda/Ag.json new file mode 100644 index 000000000..d2d2b01a1 --- /dev/null +++ b/share/hirshfeld/lda/Ag.json @@ -0,0 +1,3106 @@ +{ + "rgrid": [ + 9.757819552e-19, + 2.948306928e-05, + 6.108217364e-05, + 9.494917829e-05, + 0.0001312468469, + 0.0001701496234, + 0.0002118444704, + 0.0002565317673, + 0.0003044262724, + 0.0003557581555, + 0.0004107741028, + 0.0004697385022, + 0.0005329347132, + 0.0006006664277, + 0.0006732591289, + 0.000751061654, + 0.0008344478699, + 0.0009238184682, + 0.001019602889, + 0.001122261384, + 0.001232287223, + 0.001350209065, + 0.001476593497, + 0.001612047748, + 0.001757222607, + 0.001912815547, + 0.002079574068, + 0.002258299286, + 0.002449849773, + 0.002655145678, + 0.002875173137, + 0.003110989004, + 0.003363725913, + 0.003634597709, + 0.003924905266, + 0.004236042715, + 0.004569504127, + 0.004926890662, + 0.005309918238, + 0.005720425739, + 0.006160383816, + 0.006631904313, + 0.00713725036, + 0.007678847191, + 0.008259293728, + 0.008881374997, + 0.009548075414, + 0.01026259302, + 0.01102835475, + 0.01184903272, + 0.01272856177, + 0.01367115813, + 0.01468133953, + 0.01576394662, + 0.01692416598, + 0.01816755472, + 0.01950006681, + 0.02092808128, + 0.02245843238, + 0.02409844187, + 0.02585595356, + 0.02773937027, + 0.02975769338, + 0.03192056509, + 0.03423831364, + 0.0367220017, + 0.03938347802, + 0.0422354327, + 0.04529145625, + 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b/share/hirshfeld/lda/readme @@ -1,2 +1,10 @@ -This directory contains the tabulated hirshfeld charge densities. -The data is stored column wise. The first column contains a radial grid and the second column the charge density at this radius. \ No newline at end of file +This directory contains tabulated atomic data for NAO initial guesses and Hirshfeld charge densities. + +Each JSON file contains the following keys: + - "rgrid": Radial grid points (192 points, non-uniform/logarithmic). + - "rweight_3d": 3D integration weights for the radial grid (includes 4*pi*r^2*dr). + To integrate a radial function f(r): integral = sum(rweight_3d * f(r)). + - "": Radial orbital values on the grid (e.g. "1s", "2p", "3d"). + Orbitals are normalized: sum(rweight_3d * orb^2) = 1. + +The .density files contain the radial charge density (two columns: r and rho(r)). diff --git a/share/sad_basis/Ac.bas b/share/sad_basis/Ac.bas new file mode 100644 index 000000000..76d9d02a0 --- /dev/null +++ b/share/sad_basis/Ac.bas @@ -0,0 +1,73 @@ +Gaussian basis 3-21G +1 +89. 1 3 1 1 1 +Ac 0.000000000000 0.000000000000 0.000000000000 +18 18 +1.808113417900e+06 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0.000000000000e+00 0.000000000000e+00 1.000000000000e+00 0.000000000000e+00 0.000000000000e+00 +4.821974451100e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.000000000000e+00 0.000000000000e+00 +2.135022066700e-03 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 1.000000000000e+00 diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt index aec3eae2b..0f13e3660 100644 --- a/src/CMakeLists.txt +++ b/src/CMakeLists.txt @@ -33,6 +33,7 @@ add_subdirectory(chemistry) add_subdirectory(environment) add_subdirectory(mrdft) add_subdirectory(properties) +add_subdirectory(pseudopotential) add_subdirectory(qmfunctions) add_subdirectory(qmoperators) add_subdirectory(scf_solver) diff --git a/src/analyticfunctions/CUBEfunction.h b/src/analyticfunctions/CUBEfunction.h index 81b0c61ef..b918e923d 100644 --- a/src/analyticfunctions/CUBEfunction.h +++ b/src/analyticfunctions/CUBEfunction.h @@ -28,7 +28,7 @@ namespace mrchem { -class CUBEfunction final : public mrcpp::RepresentableFunction<3> { +class CUBEfunction final : public mrcpp::RepresentableFunction<3, double> { public: CUBEfunction(const int N_atoms, const int N_vals, diff --git a/src/analyticfunctions/FiniteNucleusGaussian.h b/src/analyticfunctions/FiniteNucleusGaussian.h index e832d3bc7..9caa4861b 100644 --- a/src/analyticfunctions/FiniteNucleusGaussian.h +++ b/src/analyticfunctions/FiniteNucleusGaussian.h @@ -47,10 +47,10 @@ class FiniteNucleusGaussian : public NuclearFunction { return result; } - std::string getParamName1() const { return "RMS"; } - std::string getParamName2() const { return "Xi"; } - double calcParam1(double prec, const Nucleus &nuc) const { return nuc.getRMSRadius(); } - double calcParam2(double prec, const Nucleus &nuc) const { + std::string getParamName1() const override { return "RMS"; } + std::string getParamName2() const override { return "Xi"; } + double calcParam1(double prec, const Nucleus &nuc) const override { return nuc.getRMSRadius(); } + double calcParam2(double prec, const Nucleus &nuc) const override { auto RMS = nuc.getRMSRadius(); auto RMS2 = RMS*RMS; auto xi = 3.0 / (2.0 * RMS2); diff --git a/src/analyticfunctions/FiniteNucleusSphere.h b/src/analyticfunctions/FiniteNucleusSphere.h index 73179687f..53be3136d 100644 --- a/src/analyticfunctions/FiniteNucleusSphere.h +++ b/src/analyticfunctions/FiniteNucleusSphere.h @@ -51,10 +51,10 @@ class FiniteNucleusSphere : public NuclearFunction { return result; } - std::string getParamName1() const { return "RMS"; } - std::string getParamName2() const { return "R0"; } - double calcParam1(double prec, const Nucleus &nuc) const { return nuc.getRMSRadius(); } - double calcParam2(double prec, const Nucleus &nuc) const { + std::string getParamName1() const override{ return "RMS"; } + std::string getParamName2() const override{ return "R0"; } + double calcParam1(double prec, const Nucleus &nuc) const override { return nuc.getRMSRadius(); } + double calcParam2(double prec, const Nucleus &nuc) const override { auto RMS = nuc.getRMSRadius(); auto RMS2 = RMS*RMS; auto R0 = std::sqrt(RMS2*(5.0/3.0)); diff --git a/src/analyticfunctions/HydrogenFunction.h b/src/analyticfunctions/HydrogenFunction.h index 79d6b57d4..d63d70a25 100644 --- a/src/analyticfunctions/HydrogenFunction.h +++ b/src/analyticfunctions/HydrogenFunction.h @@ -30,7 +30,7 @@ namespace mrchem { -class RadialFunction final : public mrcpp::RepresentableFunction<1> { +class RadialFunction final : public mrcpp::RepresentableFunction<1, double> { public: RadialFunction(int n, int l, double Z); diff --git a/src/analyticfunctions/NuclearGradientFunction.h b/src/analyticfunctions/NuclearGradientFunction.h index 271108823..0eb5a50c2 100644 --- a/src/analyticfunctions/NuclearGradientFunction.h +++ b/src/analyticfunctions/NuclearGradientFunction.h @@ -31,7 +31,7 @@ namespace mrchem { -class NuclearGradientFunction : public mrcpp::RepresentableFunction<3> { +class NuclearGradientFunction : public mrcpp::RepresentableFunction<3, double> { public: /*! * @brief NuclearGradientFunction represents the function: Z * [x,y,z]/|r - o|^3 diff --git a/src/analyticfunctions/PointNucleusHFYGB.h b/src/analyticfunctions/PointNucleusHFYGB.h index aa63f4040..11235a1b0 100644 --- a/src/analyticfunctions/PointNucleusHFYGB.h +++ b/src/analyticfunctions/PointNucleusHFYGB.h @@ -50,10 +50,10 @@ class PointNucleusHFYGB : public NuclearFunction { return result; } - std::string getParamName1() const { return "Precision"; } - std::string getParamName2() const { return "Smoothing"; } - double calcParam1(double prec, const Nucleus &nuc) const { return prec; } - double calcParam2(double prec, const Nucleus &nuc) const { + std::string getParamName1() const override { return "Precision"; } + std::string getParamName2() const override { return "Smoothing"; } + double calcParam1(double prec, const Nucleus &nuc) const override { return prec; } + double calcParam2(double prec, const Nucleus &nuc) const override { auto Z = nuc.getCharge(); double tmp = 0.00435 * prec / std::pow(Z, 5.0); return std::cbrt(tmp); diff --git a/src/analyticfunctions/PointNucleusMinimum.h b/src/analyticfunctions/PointNucleusMinimum.h index f05490451..f6ddf188b 100644 --- a/src/analyticfunctions/PointNucleusMinimum.h +++ b/src/analyticfunctions/PointNucleusMinimum.h @@ -49,10 +49,10 @@ class PointNucleusMinimum : public NuclearFunction { return result; } - std::string getParamName1() const { return "Precision"; } - std::string getParamName2() const { return "Smoothing"; } - double calcParam1(double prec, const Nucleus &nuc) const { return prec; } - double calcParam2(double prec, const Nucleus &nuc) const { + std::string getParamName1() const override { return "Precision"; } + std::string getParamName2() const override { return "Smoothing"; } + double calcParam1(double prec, const Nucleus &nuc) const override { return prec; } + double calcParam2(double prec, const Nucleus &nuc) const override { auto Z = nuc.getCharge(); double tmp = 0.00435 * prec / std::pow(Z, 5.0); return std::cbrt(tmp); diff --git a/src/analyticfunctions/PointNucleusParabola.h b/src/analyticfunctions/PointNucleusParabola.h index 0e984cb70..2ca78376b 100644 --- a/src/analyticfunctions/PointNucleusParabola.h +++ b/src/analyticfunctions/PointNucleusParabola.h @@ -54,10 +54,10 @@ class PointNucleusParabola : public NuclearFunction { return result; } - std::string getParamName1() const { return "Precision"; } - std::string getParamName2() const { return "Smoothing"; } - double calcParam1(double prec, const Nucleus &nuc) const { return prec; } - double calcParam2(double prec, const Nucleus &nuc) const { + std::string getParamName1() const override { return "Precision"; } + std::string getParamName2() const override { return "Smoothing"; } + double calcParam1(double prec, const Nucleus &nuc) const override { return prec; } + double calcParam2(double prec, const Nucleus &nuc) const override { auto Z = nuc.getCharge(); double tmp = 0.00435 * prec / std::pow(Z, 5.0); return std::cbrt(tmp); diff --git a/src/chemistry/Molecule.cpp b/src/chemistry/Molecule.cpp index f5e856e45..97520deac 100644 --- a/src/chemistry/Molecule.cpp +++ b/src/chemistry/Molecule.cpp @@ -30,6 +30,7 @@ #include "environment/Cavity.h" #include "qmfunctions/orbital_utils.h" +#include "qmoperators/one_electron/PositionOperator.h" using mrcpp::Coord; using mrcpp::Printer; @@ -86,10 +87,61 @@ void Molecule::initPerturbedOrbitals(bool dynamic) { /** @brief Return number of electrons */ int Molecule::getNElectrons() const { auto totZ = 0; - for (auto i = 0; i < getNNuclei(); i++) totZ += getNuclei()[i].getElement().getZ(); + for (auto i = 0; i < getNNuclei(); i++) totZ += getNuclei()[i].getCharge(); return totZ - this->charge; } +/** @brief Get all-electron nuclei */ +Nuclei Molecule::getAllElectronNuclei() const { + Nuclei nuclei_ae; + for (auto i = 0; i < getNNuclei(); i++) { + const auto &nuc = getNuclei()[i]; + if (!nuc.hasPseudopotential()) nuclei_ae.push_back(nuc); + } + return nuclei_ae; +} + +/** @brief Check if molecule has pseudopotential */ +bool Molecule::hasPseudopotential() const { + for (auto i = 0; i < getNNuclei(); i++) { + const auto &nuc = getNuclei()[i]; + if (nuc.hasPseudopotential()) return true; + } + return false; +} + +/** @brief Check if molecule has NLCC pseudopotential */ +bool Molecule::hasNLCCPseudopotential() const { + for (auto i = 0; i < getNNuclei(); i++) { + const auto &nuc = getNuclei()[i]; + if (nuc.hasPseudopotential()) { + if (nuc.getPseudopotentialData()->getHasNlcc()) return true; + } + } + return false; +} + +/** @brief Check if molecule has projector pseudopotential */ +bool Molecule::hasProjectorPseudopotential() const { + for (auto i = 0; i < getNNuclei(); i++) { + const auto &nuc = getNuclei()[i]; + if (nuc.hasPseudopotential()) { + if (nuc.getPseudopotentialData()->getNsep() > 0) return true; + } + } + return false; +} + +/** @brief Get pseudo-potential nuclei */ +Nuclei Molecule::getPseudoPotentialNuclei() const { + Nuclei nuclei_pp; + for (auto i = 0; i < getNNuclei(); i++) { + const auto &nuc = getNuclei()[i]; + if (nuc.hasPseudopotential()) nuclei_pp.push_back(nuc); + } + return nuclei_pp; +} + /** @brief Compute nuclear center of mass */ Coord<3> Molecule::calcCenterOfMass() const { Coord<3> COM; @@ -245,6 +297,12 @@ nlohmann::json Molecule::json() const { json_out["scf_energy"] = energy.json(); json_out["orbital_energies"] = epsilon.json(); + json_out["orbital_positions"] = {}; + for (unsigned int i = 0; i < getOrbitalPositionsX().size(); i++) { + nlohmann::json json_atom = {getOrbitalPositionsX()[i].real(), getOrbitalPositionsY()[i].real(), getOrbitalPositionsZ()[i].real()}; + json_out["orbital_positions"].push_back(json_atom); + } + if (not dipole.empty()) json_out["dipole_moment"] = {}; if (not quadrupole.empty()) json_out["quadrupole_moment"] = {}; if (not polarizability.empty()) json_out["polarizability"] = {}; @@ -271,4 +329,72 @@ void Molecule::initCavity(const std::vector> &coords, this->cavity = std::make_shared(coords, R, alphas, betas, sigmas); } +/** + * @brief Calculate the average position of each orbital + */ +void Molecule::calculateOrbitalPositions(){ + // need to work out how to define prec correctly - should be the final_prec? + double prec = 1.0e-4; + + PositionOperator r; + r.setup(prec); + + RankZeroOperator &r_x = r[0]; + RankZeroOperator &r_y = r[1]; + RankZeroOperator &r_z = r[2]; + + auto &Phi = getOrbitals(); + OrbitalVector xPhi_Vec = r_x(Phi); + OrbitalVector yPhi_Vec = r_y(Phi); + OrbitalVector zPhi_Vec = r_z(Phi); + + ComplexVector R_X = mrcpp::dot(Phi, xPhi_Vec); + ComplexVector R_Y = mrcpp::dot(Phi, yPhi_Vec); + ComplexVector R_Z = mrcpp::dot(Phi, zPhi_Vec); + + this->OrbitalPositionsX = R_X; + this->OrbitalPositionsY = R_Y; + this->OrbitalPositionsZ = R_Z; + r_x.clear(); + r_y.clear(); + r_z.clear(); +} + +/** + * @brief Print the average position of each orbital to the output + */ +void Molecule::printOrbitalPositions() const{ + auto pprec = mrcpp::Printer::getPrecision(); + auto w0 = Printer::getWidth() - 1; + auto w1 = 7; + auto w2 = 2 * w0 / 9; + auto w3 = w0 - w1 - 3 * w2; + + std::stringstream o_head; + o_head << std::setw(w1) << "Index"; + o_head << std::setw(w1 + 3) << "Occ"; + o_head << std::string(w3 - 11, ' ') << ':'; + o_head << std::setw(w2) << "x"; + o_head << std::setw(w2) << "y"; + o_head << std::setw(w2) << "z"; + + auto &Phi = getOrbitals(); + DoubleVector occup = orbital::get_occupations(Phi); + + mrcpp::print::header(0, "Orbital Positions"); + println(0, o_head.str()); + mrcpp::print::separator(0, '-'); + for (unsigned int i = 0; i < getOrbitalPositionsX().size(); i++) { + std::stringstream o_txt; + o_txt << std::setw(w1 - 1) << i << std::setw(w1 + 3) << std::setprecision(2) << std::fixed << occup[i]; + DoubleVector orbitalPositionsVec = DoubleVector::Zero(3); + orbitalPositionsVec[0] = getOrbitalPositionsX()[i].real(); + orbitalPositionsVec[1] = getOrbitalPositionsY()[i].real(); + orbitalPositionsVec[2] = getOrbitalPositionsZ()[i].real(); + print_utils::vector(0, o_txt.str(), orbitalPositionsVec, pprec); + } + mrcpp::print::separator(0, '=', 2); +} + } // namespace mrchem + diff --git a/src/chemistry/Molecule.h b/src/chemistry/Molecule.h index 2dae81136..d9f161cc0 100644 --- a/src/chemistry/Molecule.h +++ b/src/chemistry/Molecule.h @@ -44,6 +44,7 @@ #include "Nucleus.h" #include "properties/DipoleMoment.h" #include "properties/GeometricDerivative.h" +#include "properties/HirshfeldCharges.h" #include "properties/Magnetizability.h" #include "properties/NMRShielding.h" #include "properties/OrbitalEnergies.h" @@ -51,7 +52,6 @@ #include "properties/QuadrupoleMoment.h" #include "properties/SCFEnergy.h" #include "qmfunctions/Orbital.h" -#include "properties/HirshfeldCharges.h" /** @class Molecule * @@ -85,10 +85,42 @@ class Molecule final { mrcpp::Coord<3> calcCenterOfMass() const; mrcpp::Coord<3> calcCenterOfCharge() const; + /** + * @brief get all nuclei + */ auto &getNuclei() { return this->nuclei; } + + /** + * @brief get_pseudo_potential_nuclei + */ + Nuclei getPseudoPotentialNuclei() const; + + + /** + * @brief return true if the molecule has a pseudopotential, false otherwise + */ + bool hasPseudopotential() const; + + /** + * @brief return true if the molecule has a NLCC pseudopotential, false otherwise + */ + bool hasNLCCPseudopotential() const; + + /** + * @brief return trun if the molecule has a pseudopotential with projectors, false otherwise + */ + bool hasProjectorPseudopotential() const; + + /** + * @brief get all electron nuclei + */ + Nuclei getAllElectronNuclei() const; + + auto &getOrbitals() { return *this->orbitals_0; } auto &getOrbitalsX() { return *this->orbitals_x; } auto &getOrbitalsY() { return *this->orbitals_y; } + auto &getOrbitalsMom() { return *this->orbitals_mom; } auto &getCavity() { return *this->cavity; } auto &getFockMatrix() { return this->fock_matrix; } @@ -96,11 +128,13 @@ class Molecule final { const auto &getOrbitals() const { return *this->orbitals_0; } const auto &getOrbitalsX() const { return *this->orbitals_x; } const auto &getOrbitalsY() const { return *this->orbitals_y; } + const auto &getOrbitalsMom() const { return *this->orbitals_mom; } const auto &getFockMatrix() const { return this->fock_matrix; } auto getOrbitals_p() const { return this->orbitals_0; } auto getOrbitalsX_p() const { return this->orbitals_x; } auto getOrbitalsY_p() const { return this->orbitals_y; } + auto getOrbitalsMom_p() const { return this->orbitals_mom; } auto getCavity_p() const { return this->cavity; } nlohmann::json json() const; @@ -120,6 +154,12 @@ class Molecule final { NMRShielding &getNMRShielding(const std::string &id) { return this->nmr_shielding.at(id); } GeometricDerivative &getGeometricDerivative(const std::string &id) { return this->geometric_derivative.at(id); } HirshfeldCharges &getHirshfeldCharges(const std::string &id) { return this->hirshfeld_charges.at(id); } + + void calculateOrbitalPositions(); + void printOrbitalPositions() const; + ComplexVector getOrbitalPositionsX() const { return this->OrbitalPositionsX; } + ComplexVector getOrbitalPositionsY() const { return this->OrbitalPositionsY; } + ComplexVector getOrbitalPositionsZ() const { return this->OrbitalPositionsZ; } PropertyMap &getDipoleMoments() { return this->dipole; } PropertyMap &getQuadrupoleMoments() { return this->quadrupole; } @@ -139,6 +179,7 @@ class Molecule final { std::shared_ptr orbitals_0{std::make_shared()}; std::shared_ptr orbitals_x{nullptr}; std::shared_ptr orbitals_y{nullptr}; + std::shared_ptr orbitals_mom{std::make_shared()}; ///< Orbitals for the maximum overlap method // Properties SCFEnergy energy{}; @@ -150,6 +191,9 @@ class Molecule final { PropertyMap nmr_shielding{}; PropertyMap geometric_derivative{}; PropertyMap hirshfeld_charges{}; + ComplexVector OrbitalPositionsX{}; + ComplexVector OrbitalPositionsY{}; + ComplexVector OrbitalPositionsZ{}; void readCoordinateFile(const std::string &file); void readCoordinateString(const std::vector &coord_str); diff --git a/src/chemistry/Nucleus.h b/src/chemistry/Nucleus.h index 370739df5..f71e8f978 100644 --- a/src/chemistry/Nucleus.h +++ b/src/chemistry/Nucleus.h @@ -29,9 +29,11 @@ #include #include "MRCPP/MWFunctions" +#include #include "Element.h" #include "PeriodicTable.h" +#include "pseudopotential/pseudopotential.h" namespace mrchem { @@ -41,27 +43,88 @@ class Nucleus final { : charge(elm.getZ()) , radius(rms) , coord(r) - , element(&elm) {} + , element(&elm) { + has_pp_data = false; + } + + Nucleus(const Element &elm, double z, const mrcpp::Coord<3> &r,double rms = -1.0) + : charge(z) + , radius(rms) + , coord(r) + , element(&elm) { + has_pp_data = false; + } + + Nucleus(const Element &elm, const mrcpp::Coord<3> &r, std::shared_ptr pp_data, double rms = -1.0) { + charge = pp_data->getZeff(); + radius = rms; + coord = r; + element = &elm; + pp_data_ptr = pp_data; + has_pp_data = true; + } + + Nucleus(const Nucleus &nuc) : charge(nuc.charge) , radius(nuc.radius) , coord(nuc.coord) - , element(nuc.element) {} + , element(nuc.element) + , pp_data_ptr(nuc.pp_data_ptr) + , has_pp_data(nuc.has_pp_data) {} + Nucleus &operator=(const Nucleus &nuc) { if (this != &nuc) { this->charge = nuc.charge; this->radius = nuc.radius; this->coord = nuc.coord; this->element = nuc.element; + this->pp_data_ptr = nuc.pp_data_ptr; + this->has_pp_data = nuc.has_pp_data; } return *this; } - void setCharge(double z) { this->charge = z; } - void setRMSRadius(double r) { this->radius = r; } + /** + * Set the charge of the nucleus. Deprecated. + */ + void setCharge(double z) { + MSG_ABORT("Nucleus::setCharge() is deprecated."); + this->charge = z; + } + + void setRMSRadius(double r) { + this->radius = r; + } + void setCoord(const mrcpp::Coord<3> &r) { this->coord = r; } + /** + * Get the charge of the nucleus. Returns the effective charge if a pseudopotential is used. + */ double getCharge() const { return this->charge; } + + /** + * get the atomic number of the nucleus. When pseudopotentials are used the output is different from getCharge() + */ + double getAtomicNumber() const { return this->element->getZ(); } + + /** + * Get the pseudopotential data of the nucleus. + */ + std::shared_ptr getPseudopotentialData() const { + if (!has_pp_data) { + MSG_ABORT("Nucleus has no pseudopotential data"); + } + return this->pp_data_ptr; + } + + /** + * Check if the nucleus has pseudopotential data. + */ + bool hasPseudopotential() const { return this->has_pp_data; } + + double getRMSRadius() const { return this->radius; } const mrcpp::Coord<3> &getCoord() const { return this->coord; } const Element &getElement() const { return *this->element; } @@ -79,6 +142,10 @@ class Nucleus final { double radius; mrcpp::Coord<3> coord; const Element *element; + std::shared_ptr pp_data_ptr; + bool has_pp_data; + + }; class Nuclei : public std::vector { @@ -89,6 +156,11 @@ class Nuclei : public std::vector { Nucleus nuc(pt.getElement(atom.c_str()), xyz, rms); std::vector::push_back(nuc); } + void push_back(const std::string &atom, const mrcpp::Coord<3> &xyz, std::shared_ptr pp_data, double rms = -1.0) { + PeriodicTable pt; + Nucleus nuc(pt.getElement(atom.c_str()), xyz, pp_data, rms); + std::vector::push_back(nuc); + } }; } // namespace mrchem diff --git a/src/driver.cpp b/src/driver.cpp index 49e4629af..6578c2622 100644 --- a/src/driver.cpp +++ b/src/driver.cpp @@ -27,8 +27,8 @@ #include #include -#include #include "driver.h" +#include #include "chemistry/Molecule.h" #include "chemistry/Nucleus.h" @@ -40,6 +40,7 @@ #include "initial_guess/gto.h" #include "initial_guess/mw.h" #include "initial_guess/sad.h" +#include "initial_guess/nao.h" #include "utils/MolPlotter.h" #include "utils/math_utils.h" @@ -51,12 +52,12 @@ #include "qmfunctions/density_utils.h" #include "qmfunctions/orbital_utils.h" +#include "qmoperators/one_electron/AZoraPotential.h" #include "qmoperators/one_electron/ElectricFieldOperator.h" #include "qmoperators/one_electron/KineticOperator.h" #include "qmoperators/one_electron/NuclearGradientOperator.h" #include "qmoperators/one_electron/NuclearOperator.h" #include "qmoperators/one_electron/ZoraOperator.h" -#include "qmoperators/one_electron/AZoraPotential.h" #include "qmoperators/one_electron/H_BB_dia.h" #include "qmoperators/one_electron/H_BM_dia.h" @@ -83,8 +84,11 @@ #include "environment/LPBESolver.h" #include "environment/PBESolver.h" #include "environment/Permittivity.h" -#include "surface_forces/SurfaceForce.h" #include "properties/hirshfeld/HirshfeldPartition.h" +#include "surface_forces/SurfaceForce.h" + +#include "pseudopotential/projectorOperator.h" +#include "pseudopotential/pseudopotential.h" #include "mrdft/Factory.h" @@ -114,11 +118,13 @@ void build_fock_operator(const json &input, Molecule &mol, FockBuilder &F, int o void init_properties(const json &json_prop, Molecule &mol); namespace scf { -bool guess_orbitals(const json &input, Molecule &mol); +bool guess_orbitals(const json &input, const json &input_occ, Molecule &mol); bool guess_energy(const json &input, Molecule &mol, FockBuilder &F); void write_orbitals(const json &input, Molecule &mol); +void write_orbitals_txt(const json &input, Molecule &mol); void calc_properties(const json &input, Molecule &mol, const json &json_fock); void plot_quantities(const json &input, Molecule &mol); +bool _useExchange = false; } // namespace scf namespace rsp { @@ -143,11 +149,24 @@ void driver::init_molecule(const json &json_mol, Molecule &mol) { mol.setMultiplicity(multiplicity); auto &nuclei = mol.getNuclei(); + const auto &json_pp = json_mol["pseudopotentials"]; + bool json_pp_empty = json_pp.empty(); // if pseudopotential is empty in input make sure to not use it for backward compatibility + + int i = 0; for (const auto &coord : json_mol["coords"]) { auto atom = coord["atom"]; auto xyz = coord["xyz"]; auto rms = coord["r_rms"]; - nuclei.push_back(atom, xyz, rms); + + const nlohmann::json &temp = json_pp["pp_list"][i]; + + if (json_pp_empty || (temp["use_pp"] == false)) { // No pseudopotential + nuclei.push_back(atom, xyz, rms); + } else { // Pseudopotential; add to nucleus + PseudopotentialData pp_data(temp); + nuclei.push_back(atom, xyz, std::make_shared(pp_data), rms); + } + i++; } mol.printGeometry(); @@ -261,7 +280,18 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { /////////////////////////////////////////////////////////// print_utils::headline(0, "Computing Initial Guess Wavefunction"); const auto &json_guess = json_scf["initial_guess"]; - if (scf::guess_orbitals(json_guess, mol)) { + const auto &json_occ = json_scf["occupancies"]; + + // save the orbitals for MOM/IMOM before the initial guess energy is calculated due to localization/diagonalization + if (scf::guess_orbitals(json_guess, json_occ, mol)) { + if (json_scf.contains("scf_solver")) { + if (json_scf["scf_solver"]["deltascf_method"] == "IMOM" || json_scf["scf_solver"]["deltascf_method"] == "MOM") { + if (_useExchange) + MSG_ABORT("Running DeltaSCF calculations with exact exchange is currently not supported!"); + auto &Phi_mom = mol.getOrbitalsMom(); + Phi_mom = orbital::deep_copy(mol.getOrbitals()); + } + } scf::guess_energy(json_guess, mol, F); json_out["initial_energy"] = mol.getSCFEnergy().json(); } else { @@ -292,6 +322,7 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { auto energy_thrs = json_scf["scf_solver"]["energy_thrs"]; auto orbital_thrs = json_scf["scf_solver"]["orbital_thrs"]; auto helmholtz_prec = json_scf["scf_solver"]["helmholtz_prec"]; + auto deltascf_method = json_scf["scf_solver"]["deltascf_method"]; GroundStateSolver solver; solver.setHistory(kain); @@ -307,6 +338,7 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { solver.setHelmholtzPrec(helmholtz_prec); solver.setOrbitalPrec(start_prec, final_prec); solver.setThreshold(orbital_thrs, energy_thrs); + solver.setDeltaSCFMethod(deltascf_method); json_out["scf_solver"] = solver.optimize(mol, F); json_out["success"] = json_out["scf_solver"]["converged"]; @@ -315,8 +347,12 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { /////////////////////////////////////////////////////////// ////////// Computing Ground State Properties ////////// /////////////////////////////////////////////////////////// + + // get the orbital positions + mol.calculateOrbitalPositions(); if (json_out["success"]) { + if (json_scf.contains("write_orbitals_txt")) scf::write_orbitals_txt(json_scf["write_orbitals_txt"], mol); if (json_scf.contains("write_orbitals")) scf::write_orbitals(json_scf["write_orbitals"], mol); if (json_scf.contains("properties")) scf::calc_properties(json_scf["properties"], mol, json_fock); if (json_scf.contains("plots")) scf::plot_quantities(json_scf["plots"], mol); @@ -335,7 +371,7 @@ json driver::scf::run(const json &json_scf, Molecule &mol) { * * This function expects the "initial_guess" subsection of the input. */ -bool driver::scf::guess_orbitals(const json &json_guess, Molecule &mol) { +bool driver::scf::guess_orbitals(const json &json_guess, const json &json_occ, Molecule &mol) { auto prec = json_guess["prec"]; auto zeta = json_guess["zeta"]; auto type = json_guess["type"]; @@ -379,9 +415,85 @@ bool driver::scf::guess_orbitals(const json &json_guess, Molecule &mol) { for (auto p = 0; p < Np; p++) Phi.push_back(Orbital(SPIN::Paired)); for (auto a = 0; a < Na; a++) Phi.push_back(Orbital(SPIN::Alpha)); for (auto b = 0; b < Nb; b++) Phi.push_back(Orbital(SPIN::Beta)); + + /////////////////////////////////////////////////////////// + /////////////// Core Hole ///////////////// + /////////////////////////////////////////////////////////// + + // Modify the occupancies, e.g. to introduce a core hole for DeltaSCF calculations of core binding energies + if (json_occ.size() > 0){ + IntVector core_orbitals; // the list of orbitals whose occupancies we will modify + DoubleVector core_occupancies; // the occupancies associated with those orbitals + unsigned int nCH; // the number of orbitals whose occupancies will be modified + + // In the restricted case, there is a one-to-one correspondance with the input file format + if (restricted) { + nCH = json_occ.size(); + core_orbitals = IntVector::Zero(nCH); + core_occupancies = DoubleVector::Zero(nCH); + + for (unsigned int i = 0; i < nCH; i++) { + if (json_occ[i]["orbital"] >= Np) { + MSG_ERROR("Orbital index for occupancy modification is too high: " << json_occ[i]["orbital"] << " > " << Na); + return false; + } + if (json_occ[i]["occupancy"].size() == 2) + MSG_WARN("Occupancies for alpha and beta orbitals are added together for restricted calculations"); + core_orbitals(i) = json_occ[i]["orbital"]; + core_occupancies(i) = json_occ[i]["occupancy"][0]; + double beta_occ = json_occ[i]["occupancy"][1]; + core_occupancies(i) += beta_occ; + } + } + + // In the unrestricted case, we need to map the alpha and beta occupancies to the correct orbital number + else { + // the input number of orbitals + unsigned int nCH_in = json_occ.size(); + // Accounting for alpha and beta + nCH = nCH_in * 2; + core_orbitals = IntVector::Zero(nCH); + core_occupancies = DoubleVector::Zero(nCH); + + // For each alpha orbital, set the orbital and take the first of the 2 occupancies + for (unsigned int i = 0; i < nCH_in; i++) { + if (json_occ[i]["orbital"] >= Na) { + MSG_ERROR("Orbital index for occupancy modification is too high: " << json_occ[i]["orbital"] << " > " << Na); + return false; + } + if (json_occ[i]["occupancy"].size() == 1) { + MSG_ERROR("Error, occupancies for beta orbitals required for unrestricted calculations"); + return false; + } + core_orbitals(i) = json_occ[i]["orbital"]; + core_occupancies(i) = json_occ[i]["occupancy"][0]; + } + + // For each beta orbital, find the corresponding orbital index and take and the second of the 2 occupancies + for (unsigned int i = 0; i < nCH_in; i++) { + core_orbitals(nCH_in + i) = Na + int(json_occ[i]["orbital"]); + core_occupancies(nCH_in + i) = json_occ[i]["occupancy"][1]; + } + } + // Retrieve the default occupancies, which we will then modify + DoubleVector default_occs = orbital::get_occupations(Phi); + + // Modify the default occupancies + for (unsigned int i = 0; i < nCH; i++) + default_occs[core_orbitals[i]] = core_occupancies[i]; + + // Update the occupancies + mrchem::orbital::set_occupations(Phi, default_occs); + } + Phi.distribute(); auto success = true; + + if (mol.hasPseudopotential()) { + type = "nao"; + } + if (type == "chk") { success = initial_guess::chk::setup(Phi, file_chk); } else if (type == "mw") { @@ -396,12 +508,26 @@ bool driver::scf::guess_orbitals(const json &json_guess, Molecule &mol) { success = initial_guess::gto::setup(Phi, prec, screen, gto_bas, gto_p, gto_a, gto_b); } else if (type == "cube") { success = initial_guess::cube::setup(Phi, prec, cube_p, cube_a, cube_b); + } else if (type == "nao") { + + int nmix = 1; + std::string key = "initial_mixing_steps"; + if (json_guess.contains(key)) nmix = json_guess[key]; + double alpha_mix = 0.4; + key = "initial_mixing_step_size"; + if (json_guess.contains(key)) alpha_mix = json_guess[key]; + key = "nao_directory"; + std::string nao_directory = ""; + if (json_guess.contains(key)) nao_directory = json_guess[key]; + + + success = initial_guess::nao::setup(Phi, prec, nucs, nmix, alpha_mix, nao_directory); } else { MSG_ERROR("Invalid initial guess"); success = false; } for (const auto &phi_i : Phi) { - double err = (mrcpp::mpi::my_orb(phi_i)) ? std::abs(phi_i.norm() - 1.0) : 0.0; + double err = (mrcpp::mpi::my_func(phi_i)) ? std::abs(phi_i.norm() - 1.0) : 0.0; if (err > 0.01) MSG_WARN("MO not normalized!"); } @@ -444,7 +570,9 @@ bool driver::scf::guess_energy(const json &json_guess, Molecule &mol, FockBuilde mol.getSCFEnergy() = F.trace(Phi, nucs); F.clear(); - if (not localize && rotate) orbital::diagonalize(prec, Phi, F_mat); + if (not localize && rotate) { + orbital::diagonalize(prec, Phi, F_mat); + } if (plevel == 1) mrcpp::print::footer(1, t_scf, 2); Timer t_eps; @@ -458,6 +586,13 @@ bool driver::scf::guess_energy(const json &json_guess, Molecule &mol, FockBuilde return true; } +void driver::scf::write_orbitals_txt(const json &json_orbs, Molecule &mol) { + auto &Phi = mol.getOrbitals(); + orbital::save_orbitals(Phi, json_orbs["file_phi_p"], SPIN::Paired, true); + orbital::save_orbitals(Phi, json_orbs["file_phi_a"], SPIN::Alpha, true); + orbital::save_orbitals(Phi, json_orbs["file_phi_b"], SPIN::Beta, true); +} + void driver::scf::write_orbitals(const json &json_orbs, Molecule &mol) { auto &Phi = mol.getOrbitals(); orbital::save_orbitals(Phi, json_orbs["file_phi_p"], SPIN::Paired); @@ -477,7 +612,6 @@ void driver::scf::calc_properties(const json &json_prop, Molecule &mol, const js if (plevel == 1) mrcpp::print::header(1, "Computing ground state properties"); auto &Phi = mol.getOrbitals(); - auto &F_mat = mol.getFockMatrix(); auto &nuclei = mol.getNuclei(); if (json_prop.contains("dipole_moment")) { @@ -554,7 +688,7 @@ void driver::scf::calc_properties(const json &json_prop, Molecule &mol, const js el.row(k) = h.trace(Phi).real(); h.clear(); } - // calculate electronic gradient using the surface integrals method + // calculate electronic gradient using the surface integrals method } else if (json_prop["geometric_derivative"]["geom-1"]["method"] == "surface_integrals") { double prec = json_prop["geometric_derivative"]["geom-1"]["precision"]; std::string leb_prec = json_prop["geometric_derivative"]["geom-1"]["surface_integral_precision"]; @@ -564,9 +698,7 @@ void driver::scf::calc_properties(const json &json_prop, Molecule &mol, const js auto &nuc = G.getNuclear(); auto &el = G.getElectronic(); // set electronic gradient - for (int k = 0; k < mol.getNNuclei(); k++) { - el.row(k) = surfaceForces.row(k) - nuc.row(k); - } + for (int k = 0; k < mol.getNNuclei(); k++) { el.row(k) = surfaceForces.row(k) - nuc.row(k); } } else { MSG_ABORT("Invalid method for geometric derivative"); } @@ -630,9 +762,9 @@ void driver::scf::calc_properties(const json &json_prop, Molecule &mol, const js mrchem::density::compute(prec, rho, Phi, DensityType::Total); Eigen::VectorXd charges = Eigen::VectorXd::Zero(mol.getNNuclei()); for (int i = 0; i < mol.getNNuclei(); i++) { - if ( ! mrcpp::mpi::my_orb(i) ) continue; // my_orb also works for atoms. + if (!mrcpp::mpi::my_func(i)) continue; // my_orb also works for atoms. double charge = partitioner.getHirshfeldPartitionIntegral(i, rho, prec); - charge = - charge + mol.getNuclei()[i].getCharge(); + charge = -charge + mol.getNuclei()[i].getCharge(); charges(i) = charge; } mrcpp::mpi::allreduce_vector(charges, mrcpp::mpi::comm_wrk); @@ -690,10 +822,10 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { if (line) plt.linePlot(npts, rho, fname); if (surf) plt.surfPlot(npts, rho, fname); if (cube) plt.cubePlot(npts, rho, fname); - rho.free(NUMBER::Total); + rho.free(); mrcpp::print::time(1, fname, t_lap); - if (orbital::size_singly(Phi) > 0) { + if (orbital::size_doubly(Phi) == 0) { t_lap.start(); fname = path + "/rho_s"; density::compute(-1.0, rho, Phi, DensityType::Spin); @@ -701,7 +833,7 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { if (surf) plt.surfPlot(npts, rho, fname); if (cube) plt.cubePlot(npts, rho, fname); mrcpp::print::time(1, fname, t_lap); - rho.free(NUMBER::Total); + rho.free(); t_lap.start(); fname = path + "/rho_a"; @@ -710,7 +842,7 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { if (surf) plt.surfPlot(npts, rho, fname); if (cube) plt.cubePlot(npts, rho, fname); mrcpp::print::time(1, fname, t_lap); - rho.free(NUMBER::Total); + rho.free(); t_lap.start(); fname = path + "/rho_b"; @@ -718,7 +850,7 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { if (line) plt.linePlot(npts, rho, fname); if (surf) plt.surfPlot(npts, rho, fname); if (cube) plt.cubePlot(npts, rho, fname); - rho.free(NUMBER::Total); + rho.free(); mrcpp::print::time(1, fname, t_lap); } } @@ -728,10 +860,10 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { if (orb_idx[0] < 0) { // Plotting ALL orbitals for (auto i = 0; i < Phi.size(); i++) { - if (not mrcpp::mpi::my_orb(Phi[i])) continue; + if (not mrcpp::mpi::my_func(Phi[i])) continue; t_lap.start(); std::stringstream name; - name << path << "/phi_" << Phi[i].printSpin() << "_scf_idx_" << i; + name << path << "/phi_" << Orbital(Phi[i]).printSpin() << "_scf_idx_" << i; if (line) plt.linePlot(npts, Phi[i], name.str()); if (surf) plt.surfPlot(npts, Phi[i], name.str()); if (cube) plt.cubePlot(npts, Phi[i], name.str()); @@ -740,7 +872,7 @@ void driver::scf::plot_quantities(const json &json_plot, Molecule &mol) { } else { // Plotting some orbitals for (auto &i : orb_idx) { - if (not mrcpp::mpi::my_orb(Phi[i])) continue; + if (not mrcpp::mpi::my_func(Phi[i])) continue; t_lap.start(); std::stringstream name; auto sp = 'u'; @@ -1055,7 +1187,10 @@ void driver::rsp::calc_properties(const json &json_prop, Molecule &mol, int dir, * perturbation order of the operators. */ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuilder &F, int order, bool is_dynamic) { + auto &nuclei = mol.getNuclei(); + auto pp_nuclei = mol.getPseudoPotentialNuclei(); + auto all_electron_nuclei = mol.getAllElectronNuclei(); auto Phi_p = mol.getOrbitals_p(); auto X_p = mol.getOrbitalsX_p(); auto Y_p = mol.getOrbitalsY_p(); @@ -1073,12 +1208,24 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild ////////////////// Nuclear Operator /////////////////// /////////////////////////////////////////////////////////// if (json_fock.contains("nuclear_operator")) { + auto nuc_model = json_fock["nuclear_operator"]["nuclear_model"]; auto proj_prec = json_fock["nuclear_operator"]["proj_prec"]; auto smooth_prec = json_fock["nuclear_operator"]["smooth_prec"]; auto shared_memory = json_fock["nuclear_operator"]["shared_memory"]; - auto V_p = std::make_shared(nuclei, proj_prec, smooth_prec, shared_memory, nuc_model); + std::shared_ptr V_p; + if (json_fock.contains("pseudopotential")) { + NuclearOperator all_el = NuclearOperator(all_electron_nuclei, proj_prec, smooth_prec, shared_memory, nuc_model); + std::string nuc_model_pp = "pp"; + NuclearOperator pp = NuclearOperator(pp_nuclei, proj_prec, smooth_prec, shared_memory, nuc_model_pp); + all_el.add(pp); + V_p = std::make_shared(all_el); + } + else { + V_p = std::make_shared(nuclei, proj_prec, smooth_prec, shared_memory, nuc_model); + } F.getNuclearOperator() = V_p; + } /////////////////////////////////////////////////////////// ////////////////////// Zora Operator ////////////////// @@ -1096,9 +1243,7 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild std::string azora_dir_src = AZORA_POTENTIALS_SOURCE_DIR; std::string azora_dir_install = AZORA_POTENTIALS_INSTALL_DIR; std::string azora_dir = ""; - if (json_fock["zora_operator"].contains("azora_potential_path")) { - azora_dir = json_fock["zora_operator"]["azora_potential_path"]; - } + if (json_fock["zora_operator"].contains("azora_potential_path")) { azora_dir = json_fock["zora_operator"]["azora_potential_path"]; } std::string azora_dir_final; if (azora_dir != "") { @@ -1139,6 +1284,13 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild MSG_ABORT("Invalid perturbation order"); } } + + if (json_fock.contains("pseudopotential")) { + std::shared_ptr pp = std::make_shared(pp_nuclei, json_fock["pseudopotential"]["pp_prec"]); + pp->setup(json_fock["pseudopotential"]["pp_prec"]); + F.getProjectorOperator() = pp; + } + /////////////////////////////////////////////////////////// ////////////////// Reaction Operator /////////////////// /////////////////////////////////////////////////////////// @@ -1266,6 +1418,10 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild if (order == 0) { auto XC_p = std::make_shared(mrdft_p, Phi_p, shared_memory); + if (mol.hasNLCCPseudopotential()) { + std::shared_ptr nuclei = std::make_shared(mol.getPseudoPotentialNuclei()); + XC_p->setNuclei(nuclei); + } F.getXCOperator() = XC_p; } else if (order == 1) { auto XC_p = std::make_shared(mrdft_p, Phi_p, X_p, Y_p, shared_memory); @@ -1288,6 +1444,7 @@ void driver::build_fock_operator(const json &json_fock, Molecule &mol, FockBuild auto K_p = std::make_shared(P_p, Phi_p, X_p, Y_p, exchange_prec); F.getExchangeOperator() = K_p; } + scf::_useExchange = true; // determine if exact exchange is used in order to prevent MOM/IMOM calculations } /////////////////////////////////////////////////////////// ///////////////// External Operator /////////////////// @@ -1353,8 +1510,10 @@ DerivativeOperator_p driver::get_derivative(const std::string &name) { json driver::print_properties(const Molecule &mol) { print_utils::headline(0, "Printing Molecular Properties"); + mol.printGeometry(); mol.printEnergies("final"); + mol.printOrbitalPositions(); mol.printProperties(); return mol.json(); } diff --git a/src/environment/GPESolver.cpp b/src/environment/GPESolver.cpp index df7141c04..aecb68d3d 100644 --- a/src/environment/GPESolver.cpp +++ b/src/environment/GPESolver.cpp @@ -60,7 +60,7 @@ GPESolver::GPESolver(const Permittivity &e, const Density &rho_nuc, PoissonOpera , poisson(P) {} GPESolver::~GPESolver() { - this->rho_nuc.free(NUMBER::Real); + this->rho_nuc.free(); clear(); } @@ -80,15 +80,13 @@ void GPESolver::computeDensities(const Density &rho_el, Density &rho_out) { switch (this->density_type) { case SCRFDensityType::TOTAL: - mrcpp::cplxfunc::add(rho_out, 1.0, rho_el, 1.0, this->rho_nuc, -1.0); + mrcpp::add(rho_out, 1.0, rho_el, 1.0, this->rho_nuc, -1.0); break; case SCRFDensityType::ELECTRONIC: - // using const_cast is absolutely EVIL here and in principle shouldn't be needed! - // however MRCPP is not everywhere const-correct, so here we go! - mrcpp::cplxfunc::deep_copy(rho_out, const_cast(rho_el)); + mrcpp::deep_copy(rho_out, rho_el); break; case SCRFDensityType::NUCLEAR: - mrcpp::cplxfunc::deep_copy(rho_out, this->rho_nuc); + mrcpp::deep_copy(rho_out, this->rho_nuc); break; default: MSG_ABORT("Invalid density type"); @@ -96,19 +94,20 @@ void GPESolver::computeDensities(const Density &rho_el, Density &rho_out) { print_utils::qmfunction(3, "Vacuum density", rho_out, timer); } -void GPESolver::computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFunction &out_gamma) { - +void GPESolver::computeGamma(mrcpp::CompFunction<3> &potential, mrcpp::CompFunction<3> &out_gamma) { auto d_V = mrcpp::gradient(*derivative, potential.real()); // FunctionTreeVector resetComplexFunction(out_gamma); for (int d = 0; d < 3; d++) { auto C_pin = this->epsilon.getCavity_p(); mrcpp::AnalyticFunction<3> d_cav(C_pin->getGradVector()[d]); - mrcpp::ComplexFunction cplxfunc_prod; - mrcpp::cplxfunc::multiply(cplxfunc_prod, get_func(d_V, d), d_cav, this->apply_prec, 1); + mrcpp::CompFunction<3> cplxfunc_prod; + + mrcpp::FunctionTree<3, double> &Tree = get_func(d_V, d); + mrcpp::multiply(cplxfunc_prod, Tree, d_cav, this->apply_prec, 1); // add result into out_gamma if (d == 0) { - mrcpp::cplxfunc::deep_copy(out_gamma, cplxfunc_prod); + mrcpp::deep_copy(out_gamma, cplxfunc_prod); } else { out_gamma.add(1.0, cplxfunc_prod); } @@ -118,32 +117,31 @@ void GPESolver::computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFu mrcpp::clear(d_V, true); } -mrcpp::ComplexFunction GPESolver::solvePoissonEquation(const mrcpp::ComplexFunction &in_gamma, const Density &rho_el) { - mrcpp::ComplexFunction Poisson_func; - mrcpp::ComplexFunction rho_eff; - mrcpp::ComplexFunction first_term; - mrcpp::ComplexFunction Vr_np1; - Vr_np1.alloc(NUMBER::Real); +mrcpp::CompFunction<3> GPESolver::solvePoissonEquation(const mrcpp::CompFunction<3> &in_gamma, const Density &rho_el) { + mrcpp::CompFunction<3> Poisson_func; + mrcpp::CompFunction<3> rho_eff; + mrcpp::CompFunction<3> first_term; + mrcpp::CompFunction<3> Vr_np1; + Vr_np1.func_ptr->isreal = 1; + Vr_np1.alloc(1); auto eps_inv_func = mrcpp::AnalyticFunction<3>([this](const mrcpp::Coord<3> &r) { return 1.0 / this->epsilon.evalf(r); }); Density rho_tot(false); computeDensities(rho_el, rho_tot); - mrcpp::cplxfunc::multiply(first_term, rho_tot, eps_inv_func, this->apply_prec); + mrcpp::multiply(first_term, rho_tot, eps_inv_func, this->apply_prec); - mrcpp::cplxfunc::add(rho_eff, 1.0, first_term, -1.0, rho_tot, -1.0); - rho_tot.free(NUMBER::Real); + mrcpp::add(rho_eff, 1.0, first_term, -1.0, rho_tot, -1.0); + rho_tot.free(); - mrcpp::cplxfunc::add(Poisson_func, 1.0, in_gamma, 1.0, rho_eff, -1.0); + mrcpp::add(Poisson_func, 1.0, in_gamma, 1.0, rho_eff, -1.0); mrcpp::apply(this->apply_prec, Vr_np1.real(), *poisson, Poisson_func.real()); return Vr_np1; } -void GPESolver::accelerateConvergence(mrcpp::ComplexFunction &dfunc, mrcpp::ComplexFunction &func, KAIN &kain) { - OrbitalVector phi_n(0); - OrbitalVector dPhi_n(0); - phi_n.push_back(Orbital(SPIN::Paired)); - dPhi_n.push_back(Orbital(SPIN::Paired)); +void GPESolver::accelerateConvergence(mrcpp::CompFunction<3> &dfunc, mrcpp::CompFunction<3> &func, KAIN &kain) { + OrbitalVector phi_n(1); + OrbitalVector dPhi_n(1); phi_n[0] = func; dPhi_n[0] = dfunc; @@ -160,7 +158,7 @@ void GPESolver::accelerateConvergence(mrcpp::ComplexFunction &dfunc, mrcpp::Comp dPhi_n.clear(); } -void GPESolver::runMicroIterations(const mrcpp::ComplexFunction &V_vac, const Density &rho_el) { +void GPESolver::runMicroIterations(const mrcpp::CompFunction<3> &V_vac, const Density &rho_el) { KAIN kain(this->history); kain.setLocalPrintLevel(10); @@ -171,30 +169,30 @@ void GPESolver::runMicroIterations(const mrcpp::ComplexFunction &V_vac, const De while (update >= this->conv_thrs && iter <= max_iter) { Timer t_iter; // solve the poisson equation - mrcpp::ComplexFunction V_tot; - mrcpp::ComplexFunction gamma_n; - mrcpp::ComplexFunction dVr_n; + mrcpp::CompFunction<3> V_tot; + mrcpp::CompFunction<3> gamma_n; + mrcpp::CompFunction<3> dVr_n; - mrcpp::cplxfunc::add(V_tot, 1.0, this->Vr_n, 1.0, V_vac, -1.0); + mrcpp::add(V_tot, 1.0, this->Vr_n, 1.0, V_vac, -1.0); computeGamma(V_tot, gamma_n); auto Vr_np1 = solvePoissonEquation(gamma_n, rho_el); norm = Vr_np1.norm(); // use a convergence accelerator - mrcpp::cplxfunc::add(dVr_n, 1.0, Vr_np1, -1.0, this->Vr_n, -1.0); + mrcpp::add(dVr_n, 1.0, Vr_np1, -1.0, this->Vr_n, -1.0); update = dVr_n.norm(); if (iter > 1 and this->history > 0) { accelerateConvergence(dVr_n, Vr_n, kain); - Vr_np1.free(NUMBER::Real); - mrcpp::cplxfunc::add(Vr_np1, 1.0, Vr_n, 1.0, dVr_n, -1.0); + Vr_np1.free(); + mrcpp::add(Vr_np1, 1.0, Vr_n, 1.0, dVr_n, -1.0); } // set up for next iteration resetComplexFunction(this->Vr_n); - mrcpp::cplxfunc::deep_copy(this->Vr_n, Vr_np1); - Vr_np1.free(NUMBER::Real); + mrcpp::deep_copy(this->Vr_n, Vr_np1); + Vr_np1.free(); printConvergenceRow(iter, norm, update, t_iter.elapsed()); @@ -233,23 +231,27 @@ void GPESolver::printConvergenceRow(int i, double norm, double update, double ti println(3, o_txt.str()); } -mrcpp::ComplexFunction &GPESolver::solveEquation(double prec, const Density &rho_el) { +mrcpp::CompFunction<3> &GPESolver::solveEquation(double prec, const Density &rho_el) { this->apply_prec = prec; Density rho_tot(false); computeDensities(rho_el, rho_tot); Timer t_vac; - mrcpp::ComplexFunction V_vac; - V_vac.alloc(NUMBER::Real); + mrcpp::CompFunction<3> V_vac; + V_vac.func_ptr->isreal = 1; + V_vac.alloc(1); mrcpp::apply(this->apply_prec, V_vac.real(), *poisson, rho_tot.real()); - rho_tot.free(NUMBER::Real); + rho_tot.free(); print_utils::qmfunction(3, "Vacuum potential", V_vac, t_vac); // set up the zero-th iteration potential and gamma, so the first iteration gamma and potentials can be made Timer t_gamma; - if (not this->Vr_n.hasReal()) { - mrcpp::ComplexFunction gamma_0; - mrcpp::ComplexFunction V_tot; + if (Vr_n.Ncomp() == 0) { + mrcpp::CompFunction<3> gamma_0; + mrcpp::CompFunction<3> V_tot; + gamma_0.func_ptr->isreal = 1; + gamma_0.alloc(1); + computeGamma(V_vac, gamma_0); this->Vr_n = solvePoissonEquation(gamma_0, rho_el); } @@ -263,15 +265,15 @@ mrcpp::ComplexFunction &GPESolver::solveEquation(double prec, const Density &rho } auto GPESolver::computeEnergies(const Density &rho_el) -> std::tuple { - auto Er_nuc = 0.5 * mrcpp::cplxfunc::dot(this->rho_nuc, this->Vr_n).real(); - auto Er_el = 0.5 * mrcpp::cplxfunc::dot(rho_el, this->Vr_n).real(); + auto Er_nuc = 0.5 * mrcpp::dot(this->rho_nuc, this->Vr_n).real(); + auto Er_el = 0.5 * mrcpp::dot(rho_el, this->Vr_n).real(); return {Er_el, Er_nuc}; } -void GPESolver::resetComplexFunction(mrcpp::ComplexFunction &function) { - if (function.hasReal()) function.free(NUMBER::Real); - if (function.hasImag()) function.free(NUMBER::Imag); - function.alloc(NUMBER::Real); +void GPESolver::resetComplexFunction(mrcpp::CompFunction<3> &function) { + function.func_ptr->isreal = 1; + function.func_ptr->iscomplex = 0; + function.alloc(1); } void GPESolver::printParameters() const { diff --git a/src/environment/GPESolver.h b/src/environment/GPESolver.h index acd8adf8e..c4a97df0c 100644 --- a/src/environment/GPESolver.h +++ b/src/environment/GPESolver.h @@ -76,7 +76,7 @@ class GPESolver { int max_iter, bool dyn_thrs, SCRFDensityType density_type); - ~GPESolver(); + virtual ~GPESolver(); /** @brief Sets the convergence threshold for the micro-iterations, used with dynamic thresholding. * @param prec value to set the convergence threshold to @@ -129,7 +129,7 @@ class GPESolver { // just iterate through V_R only. Only issue here is (1 -1\epsilon)/\epsilon * \rho_nuc as I am not sure how to represent this as an analytitcal function, // maybe after applying the Poisson operator? - mrcpp::ComplexFunction Vr_n; + mrcpp::CompFunction<3> Vr_n; std::shared_ptr> derivative; std::shared_ptr poisson; @@ -152,14 +152,14 @@ class GPESolver { /** @brief Computes the surface charge distibution due to polarization at the solute-solvent boundary * @param potential Potential used to compute \f$\nabla V(\mathbf{r})\f$ - * @param out_gamma ComplexFunction in which the surface charge distribution will be computed. + * @param out_gamma CompFunction<3> in which the surface charge distribution will be computed. * @details The surface charge distribution is given by * \f[ * \gamma_s(\mathbf{r}) = \frac{\log \frac{\epsilon_{in}}{\epsilon_{out}}}{4 \pi } \left( \nabla C(\mathbf{r}) \cdot \nabla V(\mathbf{r})\right) * \f] * where \f$\epsilon_{in}\f$ is the permittivity inside the cavity and \f$\epsilon_{out}\f$ is the permittivity outside the cavity. */ - virtual void computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFunction &out_gamma); + virtual void computeGamma(mrcpp::CompFunction<3> &potential, mrcpp::CompFunction<3> &out_gamma); /** @brief Iterates once through the Generalized Poisson equation to compute the reaction potential * @param ingamma the surface charge distribution @@ -172,14 +172,14 @@ class GPESolver { * where \f$\gamma_s(\mathbf{r})\f$ is the surface charge distribution describing the polarization at the surface, \f$\rho_{eff}(\mathbf{r})\f$ is the effective charge density given by * \f$\frac{\rho(\mathbf{r})}{\epsilon(\mathbf{r})}\f$ and \f$V_R(\mathbf{r})\f$ is the reaction potential. */ - mrcpp::ComplexFunction solvePoissonEquation(const mrcpp::ComplexFunction &ingamma, const Density &rho_el); + mrcpp::CompFunction<3> solvePoissonEquation(const mrcpp::CompFunction<3> &ingamma, const Density &rho_el); /** @brief Uses KAIN to accelerate convergece of the reaction potential * @param dfunc the current update of the reaction potential * @param func the current reaction potential * @param kain the KAIN object */ - void accelerateConvergence(mrcpp::ComplexFunction &dfunc, mrcpp::ComplexFunction &func, KAIN &kain); + void accelerateConvergence(mrcpp::CompFunction<3> &dfunc, mrcpp::CompFunction<3> &func, KAIN &kain); /** @brief Iterates through the application of the Poisson operator to Solve the Generalized Poisson equation * @param V_vac the vacuum potential @@ -195,7 +195,7 @@ class GPESolver { * -# Update the reaction potential as \f$V_R(\mathbf{r}) = V_R^{old}(\mathbf{r}) + \Delta V_R(\mathbf{r})\f$ * -# Check if the reaction potential has converged, if not, repeat from step 1. */ - void runMicroIterations(const mrcpp::ComplexFunction &V_vac, const Density &rho_el); + void runMicroIterations(const mrcpp::CompFunction<3> &V_vac, const Density &rho_el); /** @brief Setups and computes the reaction potential through the microiterations * @param V_vac the vacuum potential @@ -209,13 +209,13 @@ class GPESolver { * the method then runs the micro-iterations through #runMicroIterations and returns the converged reaction potential. * If this is not the first SCF iteration, the previous converged reaction potential is used as an initial guess for the micro-iterations. */ - mrcpp::ComplexFunction &solveEquation(double prec, const Density &rho_el); + mrcpp::CompFunction<3> &solveEquation(double prec, const Density &rho_el); /** @brief Frees the memory used by the FunctionTrees of the input Complexfunction and reallocates them. - * @param function the ComplexFunction to reset - * @details This is done to avoid memory leaks when the ComplexFunction is used in the micro-iterations. + * @param function the CompFunction<3> to reset + * @details This is done to avoid memory leaks when the CompFunction<3> is used in the micro-iterations. */ - void resetComplexFunction(mrcpp::ComplexFunction &function); + void resetComplexFunction(mrcpp::CompFunction<3> &function); virtual void printParameters() const; void printConvergenceRow(int i, double norm, double update, double time) const; diff --git a/src/environment/LPBESolver.cpp b/src/environment/LPBESolver.cpp index 6d6bb6868..1a3c046db 100644 --- a/src/environment/LPBESolver.cpp +++ b/src/environment/LPBESolver.cpp @@ -56,9 +56,9 @@ LPBESolver::LPBESolver(const Permittivity &e, SCRFDensityType density_type) : PBESolver(e, k, rho_nuc, P, D, kain_hist, max_iter, dyn_thrs, density_type) {} // TODO separate this for the linear and non-linear solver -void LPBESolver::computePBTerm(mrcpp::ComplexFunction &V_tot, const double salt_factor, mrcpp::ComplexFunction &pb_term) { +void LPBESolver::computePBTerm(mrcpp::CompFunction<3> &V_tot, const double salt_factor, mrcpp::CompFunction<3> &pb_term) { resetComplexFunction(pb_term); - mrcpp::cplxfunc::multiply(pb_term, V_tot, this->kappa, this->apply_prec); + mrcpp::multiply(pb_term, V_tot, this->kappa, this->apply_prec); pb_term.rescale(salt_factor / (4.0 * mrcpp::pi)); } diff --git a/src/environment/LPBESolver.h b/src/environment/LPBESolver.h index 25f617d3c..db6174217 100644 --- a/src/environment/LPBESolver.h +++ b/src/environment/LPBESolver.h @@ -61,10 +61,10 @@ class LPBESolver final : public PBESolver { /** @brief Computes the PB term * @param[in] V_tot the total potential * @param[in] salt_factor the salt factor deciding how much of the total concentration to include in the PB term - * @param[out] pb_term the ComplexFunction in which to store the result + * @param[out] pb_term the CompFunction<3> in which to store the result * @details The PB term is computed as \f$ \kappa^2 V_{tot} \f$ and returned. */ - void computePBTerm(mrcpp::ComplexFunction &V_tot, const double salt_factor, mrcpp::ComplexFunction &pb_term) override; + void computePBTerm(mrcpp::CompFunction<3> &V_tot, const double salt_factor, mrcpp::CompFunction<3> &pb_term) override; std::string solver_name{"Linearized Poisson-Boltzmann"}; }; } // namespace mrchem diff --git a/src/environment/PBESolver.cpp b/src/environment/PBESolver.cpp index 6c5e22fd6..22936d6fb 100644 --- a/src/environment/PBESolver.cpp +++ b/src/environment/PBESolver.cpp @@ -57,18 +57,24 @@ PBESolver::PBESolver(const Permittivity &e, : GPESolver(e, rho_nuc, P, D, kain_hist, max_iter, dyn_thrs, density_type) , kappa(k) {} -void PBESolver::computePBTerm(mrcpp::ComplexFunction &V_tot, const double salt_factor, mrcpp::ComplexFunction &pb_term) { +PBESolver::~PBESolver() { + this->rho_nuc.free(); + clear(); +} + +void PBESolver::computePBTerm(mrcpp::CompFunction<3> &V_tot, const double salt_factor, mrcpp::CompFunction<3> &pb_term) { // create a lambda function for the sinh(V) term and multiply it with kappa and salt factor to get the PB term auto sinh_f = [salt_factor](const double &V) { return (salt_factor / (4.0 * mrcpp::pi)) * std::sinh(V); }; resetComplexFunction(pb_term); - mrcpp::ComplexFunction sinhV; - sinhV.alloc(NUMBER::Real); + mrcpp::CompFunction<3> sinhV; + sinhV.func_ptr->isreal = 1; + sinhV.alloc(1); mrcpp::map(this->apply_prec / 100, sinhV.real(), V_tot.real(), sinh_f); - mrcpp::cplxfunc::multiply(pb_term, sinhV, this->kappa, this->apply_prec); + mrcpp::multiply(pb_term, sinhV, this->kappa, this->apply_prec); } -void PBESolver::computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFunction &out_gamma) { +void PBESolver::computeGamma(mrcpp::CompFunction<3> &potential, mrcpp::CompFunction<3> &out_gamma) { auto d_V = mrcpp::gradient(*derivative, potential.real()); // FunctionTreeVector resetComplexFunction(out_gamma); @@ -76,21 +82,21 @@ void PBESolver::computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFu for (int d = 0; d < 3; d++) { auto C_pin = this->epsilon.getCavity_p(); mrcpp::AnalyticFunction<3> d_cav(C_pin->getGradVector()[d]); - mrcpp::ComplexFunction cplxfunc_prod; - mrcpp::cplxfunc::multiply(cplxfunc_prod, get_func(d_V, d), d_cav, this->apply_prec, 1); + mrcpp::CompFunction<3> cplxfunc_prod; + mrcpp::FunctionTree<3, double> &Tree = get_func(d_V, d); + mrcpp::multiply(cplxfunc_prod, Tree, d_cav, this->apply_prec, 1); // add result into out_gamma if (d == 0) { - mrcpp::cplxfunc::deep_copy(out_gamma, cplxfunc_prod); + mrcpp::deep_copy(out_gamma, cplxfunc_prod); } else { out_gamma.add(1.0, cplxfunc_prod); } } - out_gamma.rescale(std::log((epsilon.getValueIn() / epsilon.getValueOut())) * (1.0 / (4.0 * mrcpp::pi))); mrcpp::clear(d_V, true); // add PB term - mrcpp::ComplexFunction pb_term; + mrcpp::CompFunction<3> pb_term; auto salt_factor = 1.0; // placeholder for now, want to change it wrt to convergence in future computePBTerm(potential, salt_factor, pb_term); out_gamma.add(-1.0, pb_term); diff --git a/src/environment/PBESolver.h b/src/environment/PBESolver.h index c5215d55b..8e01f2a3c 100644 --- a/src/environment/PBESolver.h +++ b/src/environment/PBESolver.h @@ -69,6 +69,8 @@ class PBESolver : public GPESolver { int max_iter, bool dyn_thrs, SCRFDensityType density_type); + + ~PBESolver() override; friend class ReactionPotential; @@ -78,17 +80,17 @@ class PBESolver : public GPESolver { /** @brief constructs the surface chage distribution and adds it to the PB term * @param[in] potential the potential to compute \f$\nabla V\f$ from - * @param[out] out_gamma the ComplexFunction in which to store the result + * @param[out] out_gamma the CompFunction<3> in which to store the result * @details Method follows the implementation in GPESolver::computeGamma, but adds the PB term to the surface charge distribution. */ - void computeGamma(mrcpp::ComplexFunction &potential, mrcpp::ComplexFunction &out_gamma) override; + void computeGamma(mrcpp::CompFunction<3> &potential, mrcpp::CompFunction<3> &out_gamma) override; /** @brief Computes the PB term * @param[in] V_tot the total potential * @param[in] salt_factor the salt factor deciding how much of the total concentration to include in the PB term - * @param[out] pb_term the ComplexFunction in which to store the result + * @param[out] pb_term the CompFunction<3> in which to store the result * @details The PB term is computed as \f$ \kappa^2 \sinh(V_{tot}) \f$ and returned. */ - virtual void computePBTerm(mrcpp::ComplexFunction &V_tot, const double salt_factor, mrcpp::ComplexFunction &pb_term); + virtual void computePBTerm(mrcpp::CompFunction<3> &V_tot, const double salt_factor, mrcpp::CompFunction<3> &pb_term); }; } // namespace mrchem diff --git a/src/initial_guess/CMakeLists.txt b/src/initial_guess/CMakeLists.txt index 0e452654a..f633bdb9b 100644 --- a/src/initial_guess/CMakeLists.txt +++ b/src/initial_guess/CMakeLists.txt @@ -5,5 +5,6 @@ target_sources(mrchem ${CMAKE_CURRENT_LIST_DIR}/gto.cpp ${CMAKE_CURRENT_LIST_DIR}/mw.cpp ${CMAKE_CURRENT_LIST_DIR}/sad.cpp + ${CMAKE_CURRENT_LIST_DIR}/nao.cpp ${CMAKE_CURRENT_LIST_DIR}/cube.cpp ) diff --git a/src/initial_guess/core.cpp b/src/initial_guess/core.cpp index 6df6ea298..8f3d212c4 100644 --- a/src/initial_guess/core.cpp +++ b/src/initial_guess/core.cpp @@ -37,7 +37,6 @@ #include "utils/print_utils.h" #include "qmfunctions/Orbital.h" -#include "qmfunctions/OrbitalIterator.h" #include "qmfunctions/orbital_utils.h" #include "qmoperators/one_electron/MomentumOperator.h" @@ -91,7 +90,7 @@ bool initial_guess::core::setup(OrbitalVector &Phi, double prec, const Nuclei &n print_utils::text(0, "Calculation ", "Compute initial orbitals"); print_utils::text(0, "Method ", "Diagonalize Core Hamiltonian matrix"); print_utils::text(0, "Precision ", print_utils::dbl_to_str(prec, 5, true)); - print_utils::text(0, "Restricted ", (orbital::size_singly(Phi)) ? "False" : "True"); + print_utils::text(0, "Restricted ", (orbital::size_doubly(Phi)) ? "True" : "False"); print_utils::text(0, "AO basis ", "Hydrogenic orbitals"); print_utils::text(0, "Zeta quality", std::to_string(zeta)); mrcpp::print::separator(0, '~', 2); @@ -205,8 +204,8 @@ void initial_guess::core::project_ao(OrbitalVector &Phi, double prec, const Nucl HydrogenFunction h_func(n, l, m, Z, R); Phi.push_back(Orbital(SPIN::Paired)); Phi.back().setRank(Phi.size() - 1); - if (mrcpp::mpi::my_orb(Phi.back())) { - mrcpp::cplxfunc::project(Phi.back(), h_func, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi.back())) { + mrcpp::project(Phi.back(), h_func, prec); if (std::abs(Phi.back().norm() - 1.0) > 0.01) MSG_WARN("AO not normalized!"); } @@ -227,13 +226,13 @@ void initial_guess::core::project_ao(OrbitalVector &Phi, double prec, const Nucl void initial_guess::core::rotate_orbitals(OrbitalVector &Psi, double prec, ComplexMatrix &U, OrbitalVector &Phi) { if (Psi.size() == 0) return; Timer t_tot; - mrcpp::mpifuncvec::rotate(Phi, U, Psi, prec); + mrcpp::rotate(Phi, U, Psi, prec); mrcpp::print::time(1, "Rotating orbitals", t_tot); } ComplexMatrix initial_guess::core::diagonalize(OrbitalVector &Phi, MomentumOperator &p, RankZeroOperator &V) { Timer t1; - ComplexMatrix S_m12 = orbital::calc_lowdin_matrix(Phi); + ComplexMatrix S_m12 = mrcpp::calc_lowdin_matrix(Phi); mrcpp::print::separator(2, '-'); ComplexMatrix t_tilde = qmoperator::calc_kinetic_matrix(p, Phi, Phi); ComplexMatrix v_tilde = V(Phi, Phi); diff --git a/src/initial_guess/core.h b/src/initial_guess/core.h index 3b108c6f7..b7d90a89d 100644 --- a/src/initial_guess/core.h +++ b/src/initial_guess/core.h @@ -49,6 +49,7 @@ bool setup(OrbitalVector &Phi, double prec, const Nuclei &nucs, int zeta); void project_ao(OrbitalVector &Phi, double prec, const Nuclei &nucs, int zeta); void rotate_orbitals(OrbitalVector &Psi, double prec, ComplexMatrix &U, OrbitalVector &Phi); ComplexMatrix diagonalize(OrbitalVector &Phi, MomentumOperator &T, RankZeroOperator &V); +ComplexMatrix diagonalize(OrbitalVector &Phi, ComplexMatrix &t_tilde, RankZeroOperator &V); } // namespace core } // namespace initial_guess diff --git a/src/initial_guess/cube.cpp b/src/initial_guess/cube.cpp index 36bb0491f..2a1cec68f 100644 --- a/src/initial_guess/cube.cpp +++ b/src/initial_guess/cube.cpp @@ -60,7 +60,7 @@ bool initial_guess::cube::setup(OrbitalVector &Phi, double prec, const std::stri print_utils::text(0, "Calculation ", "Compute initial orbitals"); print_utils::text(0, "Method ", "Project cube file molecular orbitals"); print_utils::text(0, "Precision ", print_utils::dbl_to_str(prec, 5, true)); - if (orbital::size_singly(Phi)) { + if (! orbital::size_doubly(Phi)) { print_utils::text(0, "Restricted ", "False"); print_utils::text(0, "MO alpha file ", file_a); print_utils::text(0, "MO beta file ", file_b); @@ -118,9 +118,9 @@ bool initial_guess::cube::project_mo(OrbitalVector &Phi, double prec, const std: bool success = true; for (int i = 0; i < Phi.size(); i++) { Timer t_i; - if (mrcpp::mpi::my_orb(Phi[i])) { + if (mrcpp::mpi::my_func(Phi[i])) { CUBEfunction phi_i = CUBEVector[i]; - Phi[i].alloc(NUMBER::Real); + Phi[i].alloc(1); mrcpp::project(prec, Phi[i].real(), phi_i); std::stringstream o_txt; o_txt << std::setw(w1 - 1) << i; diff --git a/src/initial_guess/gto.cpp b/src/initial_guess/gto.cpp index 8a2082d4a..22df36064 100644 --- a/src/initial_guess/gto.cpp +++ b/src/initial_guess/gto.cpp @@ -74,7 +74,7 @@ bool initial_guess::gto::setup(OrbitalVector &Phi, double prec, double screen, c print_utils::text(0, "Method ", "Project GTO molecular orbitals"); print_utils::text(0, "Precision ", print_utils::dbl_to_str(prec, 5, true)); print_utils::text(0, "Screening ", print_utils::dbl_to_str(screen, 5, true) + " StdDev"); - if (orbital::size_singly(Phi)) { + if (! orbital::size_doubly(Phi)) { print_utils::text(0, "Restricted ", "False"); print_utils::text(0, "MO alpha file ", moa_file); print_utils::text(0, "MO beta file ", mob_file); @@ -148,10 +148,9 @@ void initial_guess::gto::project_mo(OrbitalVector &Phi, double prec, const std:: Timer t3; for (int i = 0; i < Phi.size(); i++) { Timer t_i; - if (mrcpp::mpi::my_orb(Phi[i])) { + if (mrcpp::mpi::my_func(Phi[i])) { GaussExp<3> mo_i = gto_exp.getMO(i, MO.transpose()); mo_i.calcScreening(screen); - Phi[i].alloc(NUMBER::Real); mrcpp::project(prec, Phi[i].real(), mo_i); } std::stringstream o_txt; @@ -217,15 +216,14 @@ void initial_guess::gto::project_ao(OrbitalVector &Phi, double prec, const Nucle intgrl.getNucleus(0).setCoord(nuc.getCoord()); gto_utils::OrbitalExp gto_exp(intgrl); - int n = 0; for (int i = 0; i < gto_exp.size(); i++) { Timer t_i; Phi.push_back(Orbital(SPIN::Paired)); Phi.back().setRank(Phi.size() - 1); GaussExp<3> ao_i = gto_exp.getAO(i); ao_i.calcScreening(screen); - if (mrcpp::mpi::my_orb(Phi.back())) { - mrcpp::cplxfunc::project(Phi.back(), ao_i, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi.back())) { + mrcpp::project(Phi.back(), ao_i, prec); if (std::abs(Phi.back().norm() - 1.0) > 0.01) MSG_WARN("AO not normalized!"); } diff --git a/src/initial_guess/mw.cpp b/src/initial_guess/mw.cpp index 2548917e3..21a32d571 100644 --- a/src/initial_guess/mw.cpp +++ b/src/initial_guess/mw.cpp @@ -48,12 +48,11 @@ bool project_mo(OrbitalVector &Phi, double prec, const std::string &mo_file); bool initial_guess::mw::setup(OrbitalVector &Phi, double prec, const std::string &file_p, const std::string &file_a, const std::string &file_b) { if (Phi.size() == 0) return false; - mrcpp::print::separator(0, '~'); print_utils::text(0, "Calculation ", "Compute initial orbitals"); print_utils::text(0, "Method ", "Project MW molecular orbitals"); print_utils::text(0, "Precision ", print_utils::dbl_to_str(prec, 5, true)); - if (orbital::size_singly(Phi)) { + if (! orbital::size_doubly(Phi)) { print_utils::text(0, "Restricted ", "False"); print_utils::text(0, "MO alpha file ", file_a); print_utils::text(0, "MO beta file ", file_b); @@ -102,29 +101,30 @@ bool initial_guess::mw::project_mo(OrbitalVector &Phi, double prec, const std::s mrcpp::print::separator(2, '-'); bool success = true; + bool iscomplex = false; for (int i = 0; i < Phi.size(); i++) { Timer t_i; - if (mrcpp::mpi::my_orb(Phi[i])) { + if (mrcpp::mpi::my_func(Phi[i])) { std::stringstream orbname; orbname << mo_file << "_idx_" << i; Orbital phi_i; orbital::loadOrbital(orbname.str(), phi_i); - if (phi_i.squaredNorm() < 0.0) { + if (phi_i.getSquareNorm() < 0.0) { MSG_ERROR("Guess orbital not found: " << orbname.str()); success &= false; } - if (phi_i.hasReal()) { - Phi[i].alloc(NUMBER::Real); + if (phi_i.isreal()) { // Refine to get accurate function values mrcpp::refine_grid(phi_i.real(), 1); mrcpp::project(prec, Phi[i].real(), phi_i.real()); } - if (phi_i.hasImag()) { - Phi[i].alloc(NUMBER::Imag); + if (phi_i.iscomplex()) { // Refine to get accurate function values - mrcpp::refine_grid(phi_i.imag(), 1); - mrcpp::project(prec, Phi[i].imag(), phi_i.imag()); + mrcpp::refine_grid(phi_i.complex(), 1); + iscomplex = true; + Phi[i].defcomplex(); + mrcpp::project(prec, Phi[i].complex(), phi_i.complex()); } std::stringstream o_txt; o_txt << std::setw(w1 - 1) << i; @@ -132,6 +132,13 @@ bool initial_guess::mw::project_mo(OrbitalVector &Phi, double prec, const std::s print_utils::qmfunction(1, o_txt.str(), Phi[i], t_i); } } + // if any orbital of "master" is complex, all are set complex (also the one which are not "mine") +#ifdef MRCHEM_HAS_MPI + MPI_Bcast(&iscomplex, 1, MPI_C_BOOL, 0, mrcpp::mpi::comm_wrk); +#endif + if (iscomplex) { + for (int i = 0; i < Phi.size(); i++) Phi[i].defcomplex(); + } mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); mrcpp::print::footer(1, t_tot, 2); return success; diff --git a/src/initial_guess/nao.cpp b/src/initial_guess/nao.cpp new file mode 100644 index 000000000..7d534118f --- /dev/null +++ b/src/initial_guess/nao.cpp @@ -0,0 +1,426 @@ + +/* + * MRChem, a numerical real-space code for molecular electronic structure + * calculations within the self-consistent field (SCF) approximations of quantum + * chemistry (Hartree-Fock and Density Functional Theory). + * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. + * + * This file is part of MRChem. + * + * MRChem is free software: you can redistribute it and/or modify + * it under the terms of the GNU Lesser General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MRChem is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with MRChem. If not, see . + * + * For information on the complete list of contributors to MRChem, see: + * + */ + +#include +#include +#include +#include +#include +#include +#include + +#include "core.h" +#include "gto.h" +#include "nao.h" + +#include "chemistry/Nucleus.h" +#include "chemistry/chemistry_utils.h" +#include "pseudopotential/projectorOperator.h" +#include "pseudopotential/sphericalHarmonics.h" +#include "utils/PolyInterpolator.h" + +#include +#include +#include +#include + +#include "utils/print_utils.h" + +#include "qmfunctions/Orbital.h" +#include "qmfunctions/density_utils.h" +#include "qmfunctions/orbital_utils.h" + +#include "qmoperators/one_electron/KineticOperator.h" +#include "qmoperators/one_electron/NuclearOperator.h" +#include "qmoperators/two_electron/CoulombOperator.h" +#include "qmoperators/two_electron/XCOperator.h" +#include "qmoperators/qmoperator_utils.h" + +#include "mrdft/Factory.h" + +using mrcpp::Printer; +using mrcpp::Timer; + +namespace mrchem { + +bool initial_guess::nao::setup(OrbitalVector &Phi, double prec, const Nuclei &nucs, int n_mix, double alpha_mix, std::string nao_directory) { + if (Phi.size() == 0) return false; + + auto restricted = (orbital::size_singly(Phi)) ? false : true; + mrcpp::print::separator(0, '~'); + print_utils::text(0, "Calculation ", "Compute initial orbitals"); + print_utils::text(0, "Method ", "Diagonalize NAO Hamiltonian with optional mixing"); + print_utils::text(0, "Mixing steps", std::to_string(n_mix)); + print_utils::text(0, "Mixing step size", print_utils::dbl_to_str(alpha_mix, 5, true)); + print_utils::text(0, "Precision ", print_utils::dbl_to_str(prec, 5, true)); + print_utils::text(0, "Restricted ", (restricted) ? "True" : "False"); + print_utils::text(0, "Functional ", "LDA (SVWN5)"); + mrcpp::print::separator(0, '~', 2); + + bool use_pp = false; + for (int i = 0; i < nucs.size(); i++) { + if (nucs[i].hasPseudopotential()) { + use_pp = true; + break; + } + } + + // Make Fock operator contributions + Timer t_tot, t_lap; + auto P_p = std::make_shared(*MRA, prec); + auto D_p = std::make_shared>(*MRA, 0.0, 0.0); + + mrdft::Factory xc_factory(*MRA); + xc_factory.setSpin(false); + xc_factory.setFunctional("SLATERX", 1.0); + xc_factory.setFunctional("VWN5C", 1.0); + auto mrdft_p = xc_factory.build(); + MomentumOperator p(D_p); + CoulombOperator J(P_p); + XCOperator XC(mrdft_p); + RankZeroOperator V = J + XC; + + auto plevel = Printer::getPrintLevel(); + if (plevel == 1) mrcpp::print::header(1, "NAO Initial Guess"); + if (plevel == 1) mrcpp::print::time(1, "Initializing operators", t_lap); + + // Compute Coulomb density + t_lap.start(); + Density &rho_j = J.getDensity(); + + Density rho_new(false); + initial_guess::nao::project_atomic_densities(prec, rho_new, nucs); + double total_charge = 0.0; + for (int i = 0; i < Phi.size(); i++) { + total_charge += Phi[i].occ(); + } + double rho_int = rho_new.integrate().real(); + if (std::abs(rho_int - total_charge) > 1e-6) { + print_utils::scalar(1, "Total charge", total_charge, "", 6); + print_utils::scalar(1, "Integrated charge", rho_int, "", 6); + rho_new.rescale(total_charge / rho_int); + } + + + // Compute XC density + Density &rho_xc = XC.getDensity(DensityType::Total); + // mrcpp::deep_copy(rho_j, rho_j); + + std::shared_ptr V_nuc; + std::shared_ptr P; + + if (use_pp) { + XC.setNuclei(std::make_shared(nucs)); + Nuclei nucs_pp; + Nuclei nucs_all_el; + for (int i = 0; i < nucs.size(); i++) { + if (nucs[i].hasPseudopotential()) { + nucs_pp.push_back(nucs[i]); + } else { + nucs_all_el.push_back(nucs[i]); + } + } + P = std::make_shared(nucs_pp, prec); + std::string model_pp = "point_like"; + // NuclearOperator V_nuc_all_el(nucs_all_el, prec, prec, false, model_pp); + V_nuc = std::make_shared(nucs_all_el, prec, prec, false, model_pp); + model_pp = "pp"; + NuclearOperator pp_nuc(nucs_pp, prec, prec, false, model_pp); + V_nuc->add(pp_nuc); + V = V + (*P); + // V_nuc_ptr = std::make_shared(V_nuc_all_el); + } else{ + // NuclearOperator V_nuc(nucs, prec); + // std::make_shared(V_nuc); + V_nuc = std::make_shared(nucs, prec); + // V = V; + } + + if (plevel == 1) mrcpp::print::time(1, "Projecting GTO density", t_lap); + + t_lap.start(); + OrbitalVector Psi; + initial_guess::nao::project_atomic_orbitals(prec, Psi, nucs, nao_directory); + + ComplexMatrix S_m12 = orbital::calc_lowdin_matrix(Psi); + + + if (plevel == 1) mrcpp::print::time(1, "Projecting GTO AOs", t_lap); + if (plevel == 2) mrcpp::print::header(2, "Building Fock operator"); + t_lap.start(); + if (plevel == 2) mrcpp::print::footer(2, t_lap, 2); + if (plevel == 1) mrcpp::print::time(1, "Building Fock operator", t_lap); + + p.setup(prec); + // t_tilde stor + ComplexMatrix kin_and_nuc_mat = qmoperator::calc_kinetic_matrix(p, Psi, Psi); + + RankZeroOperator V_nuc_op = *V_nuc; + V_nuc_op.setup(prec); + kin_and_nuc_mat = kin_and_nuc_mat + V_nuc_op(Psi, Psi); + + for (int imix = 0; imix < n_mix; imix++) { + print_utils::text(0, "Mixing iteration", std::to_string(imix)); + // Compute Fock matrix + mrcpp::print::header(2, "Diagonalizing Fock matrix"); + + mrcpp::deep_copy(rho_j, rho_new); + mrcpp::deep_copy(rho_xc, rho_new); + + V.setup(prec); + + if (imix > 0) { + Timer t_energy; + double e_kin = qmoperator::calc_kinetic_trace(p, Phi); + double e_en = V_nuc->trace(Phi).real(); + double e_ee = 0.5 * J.trace(Phi).real(); + double e_xc = XC.getEnergy(); + // double e_pot = V.trace(Phi).real(); + double e_nl = 0.0; + if (use_pp) { + e_nl = P->trace(Phi).real(); + } + double e_nuc = chemistry::compute_nuclear_repulsion(nucs); + double e_tot = e_kin + e_en + e_ee + e_xc + e_nuc + e_nl; + print_utils::scalar(0, "Initial LDA energy", e_tot, "au", 10); + mrcpp::print::time(1, "Computing nao energy", t_energy); + } + + Timer t1; + ComplexMatrix f_tilde = kin_and_nuc_mat + V(Psi, Psi); + ComplexMatrix f = S_m12.adjoint() * f_tilde * S_m12; + mrcpp::print::separator(2, '-'); + mrcpp::print::time(1, "Computing NAO Fock matrix", t1); + + DoubleVector eig; + ComplexMatrix U = math_utils::diagonalize_hermitian_matrix(f, eig); + mrcpp::print::time(1, "Diagonalizing NAO Fock matrix", t1); + U = S_m12 * U; + + + auto Phi_a = orbital::disjoin(Phi, SPIN::Alpha); + auto Phi_b = orbital::disjoin(Phi, SPIN::Beta); + initial_guess::core::rotate_orbitals(Phi, prec, U, Psi); + initial_guess::core::rotate_orbitals(Phi_a, prec, U, Psi); + initial_guess::core::rotate_orbitals(Phi_b, prec, U, Psi); + Phi = orbital::adjoin(Phi, Phi_a); + Phi = orbital::adjoin(Phi, Phi_b); + + density::compute(prec, rho_new, Phi, DensityType::Total); + rho_new.rescale(1 - alpha_mix); + rho_new.add(alpha_mix, rho_j); + V.clear(); + } + + p.clear(); + V_nuc_op.clear(); + + mrcpp::print::footer(2, t_tot, 2); + if (plevel == 1) mrcpp::print::footer(1, t_tot, 2); + return true; +} + +void initial_guess::nao::project_atomic_densities(double prec, Density &rho, const Nuclei &nucs){ + std::string source_dir = HIRSHFELD_SOURCE_DIR; + std::string install_dir = HIRSHFELD_INSTALL_DIR; + std::string data_dir = ""; + // check if data_dir exists + if (std::filesystem::exists(install_dir)) { + data_dir = install_dir + "/lda/"; + } else if (std::filesystem::exists(source_dir)) { + data_dir = source_dir + "/lda/"; + } else { + MSG_ABORT("Hirshfeld data directory not found"); + } + std::vector atomic_densities; + + Density rho_loc(false); + for (const auto &nuc : nucs) { + std::string element = nuc.getElement().getSymbol(); + std::string file = data_dir + "/" + element + ".density"; + + Eigen::VectorXd rhoGrid, rGrid; + mrchem::density::readAtomicDensity(file, rGrid, rhoGrid); + + interpolation_utils::PolyInterpolator atomic_density(rGrid, rhoGrid); + atomic_densities.push_back(atomic_density); + } + + int N_nucs = nucs.size(); + for (int i = 0; i < nucs.size(); i++) { + if (mrcpp::mpi::wrk_rank != i % mrcpp::mpi::wrk_size) continue; + + bool need_rescale = nucs[i].getCharge() != nucs[i].getAtomicNumber(); + mrcpp::CompFunction<3> atomic_density_mw; + + if (need_rescale) { // a pseudopential is present that removes core electrons. + // removes some core charge from the initial guess charge density + double cm = nucs[i].getPseudopotentialData()->getMaxRpp() * .5; + double k = 10.0; // empirical scaling factor to determin shape of charge that is removed. + double temp = - (1.0 / (1.0 + std::exp(cm * k))); + mrcpp::Coord<3> nucPos = nucs[i].getCoord(); + auto rho_analytic = [atomic_densities, nucPos, cm, k, i, temp](const mrcpp::Coord<3> &r) { + double rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) + + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) + + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); + return atomic_densities[i].evalfLeftNoRightZero(rr) * ((1.0 / (1.0 + std::exp(-k * (rr - cm)))) + temp); + }; + mrcpp::project(atomic_density_mw, static_cast&)>>(rho_analytic), prec); + ComplexDouble integral = atomic_density_mw.integrate(); + double rescale = nucs[i].getCharge() / integral.real(); + atomic_density_mw.rescale(rescale); + } else { + mrcpp::Coord<3> nucPos = nucs[i].getCoord(); + auto rho_analytic = [atomic_densities, nucPos, i](const mrcpp::Coord<3> &r) { + double rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) + + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) + + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); + return atomic_densities[i].evalfLeftNoRightZero(rr); + }; + mrcpp::project(atomic_density_mw, static_cast&)>>(rho_analytic), prec); + } + rho_loc.add(1.0, atomic_density_mw); + } + density::allreduce_density(rho, rho_loc); +} + +class AnalyticOrbital : public mrcpp::RepresentableFunction<3> { +public: + AnalyticOrbital(int l, int m, const mrcpp::Coord<3> &pos, interpolation_utils::PolyInterpolator rad) { + this->l = l; + this->m = m; + this->pos = pos; + this->spherical_harmonic = get_spherical_harmonics(l, m); + this->radial_function = std::make_shared(rad); + } + + double evalf(const mrcpp::Coord<3> &r) const override { + double rnorm = std::sqrt((r[0] - pos[0]) * (r[0] - pos[0]) + + (r[1] - pos[1]) * (r[1] - pos[1]) + + (r[2] - pos[2]) * (r[2] - pos[2])); + mrcpp::Coord<3> rp = {r[0] - pos[0], r[1] - pos[1], r[2] - pos[2]}; + mrcpp::Coord<3> rnormp; + if (rnorm > 1e-10) { + rnormp = {rp[0] / rnorm, rp[1] / rnorm, rp[2] / rnorm}; + } else { + rnormp = {1, 0, 0}; + } + return radial_function->evalfLeftNoRightZero(rnorm) * spherical_harmonic(rnormp, 1.0); + + } + protected: + +private: + int l; + int m; + mrcpp::Coord<3> pos; + std::shared_ptr radial_function; + + double (*spherical_harmonic)(const std::array &r, const double &normr); + +}; + +void initial_guess::nao::project_atomic_orbitals(double prec, OrbitalVector &Phi, const Nuclei &nucs, std::string nao_directory) { + std::string source_dir = HIRSHFELD_SOURCE_DIR; + std::string install_dir = HIRSHFELD_INSTALL_DIR; + OrbitalVector phi_beta; + std::string data_dir = ""; + // check if data_dir exists + if (std::filesystem::exists(install_dir)) { + data_dir = install_dir + "/lda/"; + } else if (std::filesystem::exists(source_dir)) { + data_dir = source_dir + "/lda/"; + } else { + MSG_ABORT("Hirshfeld data directory not found"); + } + if (nao_directory != "") { + data_dir = nao_directory; + } + + print_utils::text(1, "NAO data directory", data_dir); + + for (int iNuc = 0; iNuc < nucs.size(); iNuc++) { + std::string element = nucs[iNuc].getElement().getSymbol(); + std::string file = data_dir + "/" + element + ".json"; + std::ifstream ifs(file); + nlohmann::json orbs_json = nlohmann::json::parse(ifs); + ifs.close(); + std::vector r_vec = orbs_json["rgrid"]; + Eigen::VectorXd rGrid = Eigen::Map(r_vec.data(), r_vec.size()); + std::vector w_vec = orbs_json["rweight_3d"]; + Eigen::VectorXd rWeight = Eigen::Map(w_vec.data(), w_vec.size()); + for (auto it=orbs_json.begin(); it!=orbs_json.end(); it++) { + if (it.key() == "rgrid" || it.key() == "rweight_3d") continue; + char ang_mom_char = it.key()[1]; + int l; + if (ang_mom_char == 's') l = 0; + else if (ang_mom_char == 'p') l = 1; + else if (ang_mom_char == 'd') l = 2; + else if (ang_mom_char == 'f') l = 3; + else if (ang_mom_char == 'g') l = 4; + else l = -1; + std::vector coeffs = it.value(); + Eigen::VectorXd coeffVec = Eigen::Map(coeffs.data(), coeffs.size()); + interpolation_utils::PolyInterpolator rad_func(rGrid, coeffVec); + + // Compute = sum(w * r^2 * orb^2), orbitals are normalized to 1 + double r2_expectation = 0.0; + for (Eigen::Index ir = 0; ir < rGrid.size(); ir++) { + r2_expectation += rWeight[ir] * rGrid[ir] * rGrid[ir] * coeffVec[ir] * coeffVec[ir]; + } + // For a 3D Gaussian exp(-r^2/(2*sigma^2)), = 3 * sigma^2 + double sigma = std::sqrt(r2_expectation / 3.0); + print_utils::scalar(1, "Orbital ", r2_expectation, "au^2", 6); + print_utils::scalar(1, "Gaussian sigma", sigma, "au", 6); + + for (int m = -l; m <= l; m++) { + mrcpp::Coord<3> pos = nucs[iNuc].getCoord(); + AnalyticOrbital orb(l, m, pos, rad_func); + Orbital orb_mw; + + // Gaussian pre-projection to seed the multiresolution grid + double broad_sigma = std::max(3.0 * sigma, 1.5); + mrcpp::GaussFunc<3> gauss_broad(1.0 / (2.0 * broad_sigma * broad_sigma), 1.0, pos); + mrcpp::project(orb_mw, gauss_broad, prec); + mrcpp::GaussFunc<3> gauss_match(1.0 / (2.0 * sigma * sigma), 1.0, pos); + mrcpp::project(orb_mw, gauss_match, prec); + + mrcpp::project(orb_mw, orb, prec); + double nrm1 = orb_mw.norm(); + // orb_mw.crop(prec); + double nrm = orb_mw.norm(); + int nnodes = orb_mw.getNNodes(); + if (nnodes < 10) { + MSG_WARN("NAO projection resulted in very few nodes (" << nnodes << ") for orbital " << it.key() << " (l=" << l << ", m=" << m << ", norm=" << nrm << ")"); + } + orb_mw.rescale(1 / nrm); + Phi.push_back(orb_mw); + } + } + } +} + +} // namespace mrchem diff --git a/src/initial_guess/nao.h b/src/initial_guess/nao.h new file mode 100644 index 000000000..8282038e1 --- /dev/null +++ b/src/initial_guess/nao.h @@ -0,0 +1,52 @@ +/* + * MRChem, a numerical real-space code for molecular electronic structure + * calculations within the self-consistent field (SCF) approximations of quantum + * chemistry (Hartree-Fock and Density Functional Theory). + * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. + * + * This file is part of MRChem. + * + * MRChem is free software: you can redistribute it and/or modify + * it under the terms of the GNU Lesser General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MRChem is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with MRChem. If not, see . + * + * For information on the complete list of contributors to MRChem, see: + * + */ + +#pragma once + +#include + +#include "qmfunctions/qmfunction_fwd.h" + +/** @file nao.h + * + * @brief Module for generating initial guess with numeric atomic orbitals (NAOs) + * + * The initial_guess::nao namespace provides functionality to setup an initial + * guess from numeric atomic orbitals (NAOs). + */ + +namespace mrchem { +class Nuclei; + +namespace initial_guess { +namespace nao { + +bool setup(OrbitalVector &Phi, double prec, const Nuclei &nucs, int n_mix, double alpha_mix, std::string nao_directory = ""); +void project_atomic_densities(double prec, Density &rho_tot, const Nuclei &nucs); +void project_atomic_orbitals(double prec, OrbitalVector &Phi, const Nuclei &nucs, std::string nao_directory = ""); + +} // namespace nao +} // namespace initial_guess +} // namespace mrchem diff --git a/src/initial_guess/sad.cpp b/src/initial_guess/sad.cpp index 86176ad87..94fc0c66a 100644 --- a/src/initial_guess/sad.cpp +++ b/src/initial_guess/sad.cpp @@ -64,7 +64,7 @@ void project_atomic_densities(double prec, Density &rho_tot, const Nuclei &nucs, bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, const Nuclei &nucs, int zeta) { if (Phi.size() == 0) return false; - auto restricted = (orbital::size_singly(Phi)) ? false : true; + auto restricted = (orbital::size_doubly(Phi)) ? true : false; mrcpp::print::separator(0, '~'); print_utils::text(0, "Calculation ", "Compute initial orbitals"); print_utils::text(0, "Method ", "Diagonalize SAD Hamiltonian"); @@ -104,7 +104,7 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c // Compute XC density Density &rho_xc = XC.getDensity(DensityType::Total); - mrcpp::cplxfunc::deep_copy(rho_xc, rho_j); + mrcpp::deep_copy(rho_xc, rho_j); if (plevel == 1) mrcpp::print::time(1, "Projecting GTO density", t_lap); // Project AO basis of hydrogen functions @@ -112,7 +112,6 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c OrbitalVector Psi; initial_guess::core::project_ao(Psi, prec, nucs, zeta); if (plevel == 1) mrcpp::print::time(1, "Projecting Hydrogen AOs", t_lap); - if (plevel == 2) mrcpp::print::header(2, "Building Fock operator"); t_lap.start(); p.setup(prec); @@ -144,7 +143,7 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, const Nuclei &nucs) { if (Phi.size() == 0) return false; - auto restricted = (orbital::size_singly(Phi)) ? false : true; + auto restricted = (orbital::size_doubly(Phi)) ? true : false; mrcpp::print::separator(0, '~'); print_utils::text(0, "Calculation ", "Compute initial orbitals"); print_utils::text(0, "Method ", "Diagonalize SAD Hamiltonian"); @@ -182,7 +181,7 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c // Compute XC density Density &rho_xc = XC.getDensity(DensityType::Total); - mrcpp::cplxfunc::deep_copy(rho_xc, rho_j); + mrcpp::deep_copy(rho_xc, rho_j); if (plevel == 1) mrcpp::print::time(1, "Projecting GTO density", t_lap); // Project AO basis of hydrogen functions @@ -200,7 +199,6 @@ bool initial_guess::sad::setup(OrbitalVector &Phi, double prec, double screen, c // Compute Fock matrix mrcpp::print::header(2, "Diagonalizing Fock matrix"); ComplexMatrix U = initial_guess::core::diagonalize(Psi, p, V); - // Rotate orbitals and fill electrons by Aufbau t_lap.start(); auto Phi_a = orbital::disjoin(Phi, SPIN::Alpha); @@ -249,8 +247,7 @@ void initial_guess::sad::project_atomic_densities(double prec, Density &rho_tot, Timer t_tot; Density rho_loc(false); - rho_loc.alloc(NUMBER::Real); - rho_loc.real().setZero(); + rho_loc.alloc(1, true); Timer t_loc; auto N_nucs = nucs.size(); @@ -264,8 +261,8 @@ void initial_guess::sad::project_atomic_densities(double prec, Density &rho_tot, o_dens << sad_path << "/" << sym << ".dens"; Density rho_k = initial_guess::gto::project_density(prec, nucs[k], o_bas.str(), o_dens.str(), screen); + rho_k.crop(crop_prec); rho_loc.add(1.0, rho_k); - rho_loc.crop(crop_prec); charges[k] = nucs[k].getCharge(); charges[N_nucs + k] = rho_k.integrate().real(); @@ -273,7 +270,7 @@ void initial_guess::sad::project_atomic_densities(double prec, Density &rho_tot, t_loc.stop(); Timer t_com; mrcpp::mpi::allreduce_vector(charges, mrcpp::mpi::comm_wrk); - density::allreduce_density(prec, rho_tot, rho_loc); + density::allreduce_density(rho_tot, rho_loc); t_com.stop(); for (int k = 0; k < N_nucs; k++) { diff --git a/src/mrdft/Functional.cpp b/src/mrdft/Functional.cpp index 0f356065a..35876d6fc 100644 --- a/src/mrdft/Functional.cpp +++ b/src/mrdft/Functional.cpp @@ -83,9 +83,11 @@ Eigen::MatrixXd Functional::evaluate_transposed(Eigen::MatrixXd &inp) const { } else { if (inp(i, 0) < cutoff) calc = false; } - for (int j = 0; j < nInp; j++) inp_row(j) = inp(i, j); - if (calc) xcfun_eval(xcfun.get(), inp_row.data(), out_row.data()); - for (int j = 0; j < nOut; j++) out(i, j) = out_row(j); + if (calc) { + inp_row = inp.row(i); + xcfun_eval(xcfun.get(), inp_row.data(), out_row.data()); + out.row(i) = out_row; + } } return out; } diff --git a/src/mrdft/Functional.h b/src/mrdft/Functional.h index c23374f4d..8db39337d 100644 --- a/src/mrdft/Functional.h +++ b/src/mrdft/Functional.h @@ -48,7 +48,7 @@ class Functional { void setLogGradient(bool log) { log_grad = log; } void setDensityCutoff(double cut) { cutoff = cut; } - void setDerivOp(std::unique_ptr> &d) {derivOp = std::move(d);} + void setDerivOp(std::unique_ptr> &d) { derivOp = std::move(d); } virtual bool isSpin() const = 0; bool isLDA() const { return (not(isGGA() or isMetaGGA())); } diff --git a/src/mrenv.cpp b/src/mrenv.cpp index 6823031a2..7cb93a412 100644 --- a/src/mrenv.cpp +++ b/src/mrenv.cpp @@ -23,10 +23,10 @@ * */ +#include "MRCPP/utils/parallel.h" #include #include #include -#include "MRCPP/utils/parallel.h" #include "mrchem.h" #include "mrenv.h" @@ -123,14 +123,16 @@ void mrenv::init_mra(const json &json_mra) { } else { MSG_ABORT("Invalid basis type!"); } - mrcpp::cplxfunc::SetdefaultMRA(MRA); + mrcpp::SetdefaultMRA(MRA); } void mrenv::init_mpi(const json &json_mpi) { mrcpp::mpi::numerically_exact = json_mpi["numerically_exact"]; mrcpp::mpi::shared_memory_size = json_mpi["shared_memory_size"]; mrcpp::mpi::bank_size = json_mpi["bank_size"]; + mrcpp::mpi::bank_per_node = json_mpi["bank_per_node"]; mrcpp::mpi::omp_threads = json_mpi["omp_threads"]; + mrcpp::mpi::use_omp_num_threads = json_mpi["use_omp_num_threads"]; mrcpp::mpi::initialize(); // NB: must be after bank_size and init_mra but before init_printer and print_header } diff --git a/src/parallel.cpp b/src/parallel.cpp deleted file mode 100644 index 10b6cdacc..000000000 --- a/src/parallel.cpp +++ /dev/null @@ -1,546 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#include -#include - -#include "parallel.h" -#include "qmfunctions/ComplexFunction.h" -#include "qmfunctions/Density.h" -#include "qmfunctions/Orbital.h" -#include "utils/Bank.h" - -#ifdef MRCHEM_HAS_OMP -#ifndef MRCPP_HAS_OMP -#include -#endif -#define mrchem_get_max_threads() omp_get_max_threads() -#define mrchem_get_num_threads() omp_get_num_threads() -#define mrchem_get_thread_num() omp_get_thread_num() -#define mrchem_set_dynamic(n) omp_set_dynamic(n) -#else -#define mrchem_get_max_threads() 1 -#define mrchem_get_num_threads() 1 -#define mrchem_get_thread_num() 0 -#define mrchem_set_dynamic(n) -#endif - -using mrcpp::Printer; - -namespace mrchem { - -namespace omp { - -int n_threads = mrchem_get_max_threads(); - -} // namespace omp - -using namespace Eigen; - -Bank dataBank; - -namespace mpi { - -bool numerically_exact = false; -int shared_memory_size = 1000; - -// these parameters set by initialize() -int world_size = 1; -int world_rank = 0; -int orb_size = 1; -int orb_rank = 0; -int share_size = 1; -int share_rank = 0; -int sh_group_rank = 0; -int is_bank = 0; -int is_centralbank = 0; -int is_bankclient = 1; -int is_bankmaster = 0; // only one bankmaster is_bankmaster -int bank_size = 0; -int tot_bank_size = 0; // size of bank, including the task manager -int max_tag = 0; // max value allowed by MPI -std::vector bankmaster; -int task_bank = -1; // world rank of the task manager - -MPI_Comm comm_orb; -MPI_Comm comm_share; -MPI_Comm comm_sh_group; -MPI_Comm comm_bank; - -} // namespace mpi - -int id_shift; // to ensure that nodes, orbitals and functions do not collide - -extern int metadata_block[3]; // can add more metadata in future -extern int const size_metadata = 3; - -void mpi::initialize() { - Eigen::setNbThreads(1); - mrchem_set_dynamic(0); - mrcpp::set_max_threads(omp::n_threads); - -#ifdef MRCHEM_HAS_MPI - MPI_Init(nullptr, nullptr); - MPI_Comm_size(MPI_COMM_WORLD, &mpi::world_size); - MPI_Comm_rank(MPI_COMM_WORLD, &mpi::world_rank); - - // divide the world into groups - // each group has its own group communicator definition - - // define independent group of MPI processes, that are not part of comm_orb - // for now the new group does not include comm_share - mpi::comm_bank = MPI_COMM_WORLD; // clients and master - MPI_Comm comm_remainder; // clients only - - // set bank_size automatically if not defined by user - if (mpi::world_size < 2) { - mpi::bank_size = 0; - } else if (mpi::bank_size < 0) { - mpi::bank_size = std::max(mpi::world_size / 3, 1); - } - if (mpi::world_size - mpi::bank_size < 1) MSG_ABORT("No MPI ranks left for working!"); - if (mpi::bank_size < 1 and mpi::world_size > 1) MSG_ABORT("Bank size must be at least one when using MPI!"); - - mpi::bankmaster.resize(mpi::bank_size); - for (int i = 0; i < mpi::bank_size; i++) { - mpi::bankmaster[i] = mpi::world_size - i - 1; // rank of the bankmasters - } - if (mpi::world_rank < mpi::world_size - mpi::bank_size) { - // everything which is left - mpi::is_bank = 0; - mpi::is_centralbank = 0; - mpi::is_bankclient = 1; - } else { - // special group of centralbankmasters - mpi::is_bank = 1; - mpi::is_centralbank = 1; - mpi::is_bankclient = 0; - if (mpi::world_rank == mpi::world_size - mpi::bank_size) mpi::is_bankmaster = 1; - } - MPI_Comm_split(MPI_COMM_WORLD, mpi::is_bankclient, mpi::world_rank, &comm_remainder); - - // split world into groups that can share memory - MPI_Comm_split_type(comm_remainder, MPI_COMM_TYPE_SHARED, 0, MPI_INFO_NULL, &mpi::comm_share); - - MPI_Comm_rank(mpi::comm_share, &mpi::share_rank); - MPI_Comm_size(mpi::comm_share, &mpi::share_size); - - // define a rank of the group - MPI_Comm_split(comm_remainder, mpi::share_rank, mpi::world_rank, &mpi::comm_sh_group); - // mpiShRank is color (same color->in same group) - // MPI_worldrank is key (orders rank within the groups) - - // we define a new orbital rank, so that the orbitals within - // a shared memory group, have consecutive ranks - MPI_Comm_rank(mpi::comm_sh_group, &mpi::sh_group_rank); - - mpi::orb_rank = mpi::share_rank + mpi::sh_group_rank * mpi::world_size; - MPI_Comm_split(comm_remainder, 0, mpi::orb_rank, &mpi::comm_orb); - // 0 is color (same color->in same group) - // mpiOrbRank is key (orders rank in the group) - - MPI_Comm_rank(mpi::comm_orb, &mpi::orb_rank); - MPI_Comm_size(mpi::comm_orb, &mpi::orb_size); - - // if bank_size is large enough, we reserve one as "task manager" - mpi::tot_bank_size = mpi::bank_size; - if (mpi::bank_size <= 2 and mpi::bank_size > 0) { - // use the first bank as task manager - mpi::task_bank = mpi::bankmaster[0]; - } else if (mpi::bank_size > 1) { - // reserve one bank for task management only - mpi::bank_size--; - mpi::task_bank = mpi::bankmaster[mpi::bank_size]; // the last rank is reserved as task manager - } - - // determine the maximum value alowed for mpi tags - void *val; - int flag; - MPI_Comm_get_attr(MPI_COMM_WORLD, MPI_TAG_UB, &val, &flag); // max value allowed by MPI for tags - max_tag = *(int *)val / 2; - id_shift = max_tag / 2; // half is reserved for non orbital. - - if (mpi::is_bank) { - // bank is open until end of program - if (mpi::is_centralbank) { dataBank.open(); } - mpi::finalize(); - exit(EXIT_SUCCESS); - } -#else - mpi::bank_size = 0; -#endif -} - -void mpi::finalize() { -#ifdef MRCHEM_HAS_MPI - if (mpi::bank_size > 0 and mpi::grand_master()) { - println(4, " max data in bank " << dataBank.get_maxtotalsize() << " MB "); - dataBank.close(); - } - MPI_Barrier(MPI_COMM_WORLD); // to ensure everybody got here - MPI_Finalize(); -#endif -} - -void mpi::barrier(MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - MPI_Barrier(comm); -#endif -} - -/********************************* - * Orbital related MPI functions * - *********************************/ - -bool mpi::grand_master() { - return (mpi::world_rank == 0 and is_bankclient) ? true : false; -} - -bool mpi::share_master() { - return (mpi::share_rank == 0) ? true : false; -} - -/** @brief Test if orbital belongs to this MPI rank (or is common)*/ -bool mpi::my_orb(const Orbital &orb) { - return (orb.rankID() < 0 or orb.rankID() == mpi::orb_rank) ? true : false; -} - -/** @brief Test if orbital belongs to this MPI rank */ -bool mpi::my_unique_orb(const Orbital &orb) { - return (orb.rankID() == mpi::orb_rank) ? true : false; -} - -/** @brief Distribute orbitals in vector round robin. Orbitals should be empty.*/ -void mpi::distribute(OrbitalVector &Phi) { - for (int i = 0; i < Phi.size(); i++) Phi[i].setRankID(i % mpi::orb_size); -} - -/** @brief Free all function pointers not belonging to this MPI rank */ -void mpi::free_foreign(OrbitalVector &Phi) { - for (auto &i : Phi) { - if (not mpi::my_orb(i)) i.free(NUMBER::Total); - } -} - -/** @brief Return the subset of an OrbitalVector that belongs to this MPI rank */ -OrbitalChunk mpi::get_my_chunk(OrbitalVector &Phi) { - OrbitalChunk chunk; - for (int i = 0; i < Phi.size(); i++) { - if (mpi::my_orb(Phi[i])) chunk.push_back(std::make_tuple(i, Phi[i])); - } - return chunk; -} - -/** @brief Add up each entry of the vector with contributions from all MPI ranks */ -void mpi::allreduce_vector(IntVector &vec, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = vec.size(); - MPI_Allreduce(MPI_IN_PLACE, vec.data(), N, MPI_INT, MPI_SUM, comm); -#endif -} - -/** @brief Add up each entry of the vector with contributions from all MPI ranks */ -void mpi::allreduce_vector(DoubleVector &vec, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = vec.size(); - MPI_Allreduce(MPI_IN_PLACE, vec.data(), N, MPI_DOUBLE, MPI_SUM, comm); -#endif -} - -/** @brief Add up each entry of the vector with contributions from all MPI ranks */ -void mpi::allreduce_vector(ComplexVector &vec, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = vec.size(); - MPI_Allreduce(MPI_IN_PLACE, vec.data(), N, MPI_C_DOUBLE_COMPLEX, MPI_SUM, comm); -#endif -} - -/** @brief Add up each entry of the matrix with contributions from all MPI ranks */ -void mpi::allreduce_matrix(IntMatrix &mat, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = mat.size(); - MPI_Allreduce(MPI_IN_PLACE, mat.data(), N, MPI_INT, MPI_SUM, comm); -#endif -} - -/** @brief Add up each entry of the matrix with contributions from all MPI ranks */ -void mpi::allreduce_matrix(DoubleMatrix &mat, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = mat.size(); - MPI_Allreduce(MPI_IN_PLACE, mat.data(), N, MPI_DOUBLE, MPI_SUM, comm); -#endif -} - -/** @brief Add up each entry of the matrix with contributions from all MPI ranks */ -void mpi::allreduce_matrix(ComplexMatrix &mat, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - int N = mat.size(); - MPI_Allreduce(MPI_IN_PLACE, mat.data(), N, MPI_C_DOUBLE_COMPLEX, MPI_SUM, comm); -#endif -} - -// send an orbital with MPI, includes orbital meta data -void mpi::send_orbital(Orbital &orb, int dst, int tag, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - mpi::send_function(orb, dst, tag, comm); - OrbitalData &orbinfo = orb.getOrbitalData(); - MPI_Send(&orbinfo, sizeof(OrbitalData), MPI_BYTE, dst, 0, comm); -#endif -} - -// receive an orbital with MPI, includes orbital meta data -void mpi::recv_orbital(Orbital &orb, int src, int tag, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI - mpi::recv_function(orb, src, tag, comm); - - MPI_Status status; - OrbitalData &orbinfo = orb.getOrbitalData(); - MPI_Recv(&orbinfo, sizeof(OrbitalData), MPI_BYTE, src, 0, comm, &status); -#endif -} - -// send a function with MPI -void mpi::send_function(QMFunction &func, int dst, int tag, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI -#ifdef MRCPP_HAS_MPI - if (func.isShared()) MSG_WARN("Sending a shared function is not recommended"); - FunctionData &funcinfo = func.getFunctionData(); - MPI_Send(&funcinfo, sizeof(FunctionData), MPI_BYTE, dst, 0, comm); - if (func.hasReal()) mrcpp::send_tree(func.real(), dst, tag, comm, funcinfo.real_size); - if (func.hasImag()) mrcpp::send_tree(func.imag(), dst, tag + 10000, comm, funcinfo.imag_size); -#else - MSG_ABORT("MRCPP compiled without MPI support"); -#endif -#endif -} - -// receive a function with MPI -void mpi::recv_function(QMFunction &func, int src, int tag, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI -#ifdef MRCPP_HAS_MPI - if (func.isShared()) MSG_WARN("Receiving a shared function is not recommended"); - MPI_Status status; - - FunctionData &funcinfo = func.getFunctionData(); - MPI_Recv(&funcinfo, sizeof(FunctionData), MPI_BYTE, src, 0, comm, &status); - if (funcinfo.real_size > 0) { - // We must have a tree defined for receiving nodes. Define one: - if (not func.hasReal()) func.alloc(NUMBER::Real); - mrcpp::recv_tree(func.real(), src, tag, comm, funcinfo.real_size); - } - - if (funcinfo.imag_size > 0) { - // We must have a tree defined for receiving nodes. Define one: - if (not func.hasImag()) func.alloc(NUMBER::Imag); - mrcpp::recv_tree(func.imag(), src, tag + 10000, comm, funcinfo.imag_size); - } -#else - MSG_ABORT("MRCPP compiled without MPI support"); -#endif -#endif -} - -/** Update a shared function after it has been changed by one of the MPI ranks. */ -void mpi::share_function(QMFunction &func, int src, int tag, MPI_Comm comm) { -#ifdef MRCHEM_HAS_MPI -#ifdef MRCPP_HAS_MPI - if (func.isShared()) { - if (func.hasReal()) mrcpp::share_tree(func.real(), src, tag, comm); - if (func.hasImag()) mrcpp::share_tree(func.imag(), src, 2 * tag, comm); - } -#else - MSG_ABORT("MRCPP compiled without MPI support"); -#endif -#endif -} - -/** @brief Add all mpi function into rank zero */ -void mpi::reduce_function(double prec, QMFunction &func, MPI_Comm comm) { -/* 1) Each odd rank send to the left rank - 2) All odd ranks are "deleted" (can exit routine) - 3) new "effective" ranks are defined within the non-deleted ranks - effective rank = rank/fac , where fac are powers of 2 - 4) repeat - */ -#ifdef MRCHEM_HAS_MPI - int comm_size, comm_rank; - MPI_Comm_rank(comm, &comm_rank); - MPI_Comm_size(comm, &comm_size); - if (comm_size == 1) return; - - int fac = 1; // powers of 2 - while (fac < comm_size) { - if ((comm_rank / fac) % 2 == 0) { - // receive - int src = comm_rank + fac; - if (src < comm_size) { - QMFunction func_i(false); - int tag = 3333 + src; - mpi::recv_function(func_i, src, tag, comm); - func.add(1.0, func_i); // add in place using union grid - func.crop(prec); - } - } - if ((comm_rank / fac) % 2 == 1) { - // send - int dest = comm_rank - fac; - if (dest >= 0) { - int tag = 3333 + comm_rank; - mpi::send_function(func, dest, tag, comm); - break; // once data is sent we are done - } - } - fac *= 2; - } - MPI_Barrier(comm); -#endif -} - -/** @brief make union tree and send into rank zero */ -void mpi::reduce_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, MPI_Comm comm) { -/* 1) Each odd rank send to the left rank - 2) All odd ranks are "deleted" (can exit routine) - 3) new "effective" ranks are defined within the non-deleted ranks - effective rank = rank/fac , where fac are powers of 2 - 4) repeat - */ -#ifdef MRCHEM_HAS_MPI - int comm_size, comm_rank; - MPI_Comm_rank(comm, &comm_rank); - MPI_Comm_size(comm, &comm_size); - if (comm_size == 1) return; - - int fac = 1; // powers of 2 - while (fac < comm_size) { - if ((comm_rank / fac) % 2 == 0) { - // receive - int src = comm_rank + fac; - if (src < comm_size) { - int tag = 3333 + src; - mrcpp::FunctionTree<3> tree_i(*MRA); - mrcpp::recv_tree(tree_i, src, tag, comm, -1, false); - tree.appendTreeNoCoeff(tree_i); // make union grid - } - } - if ((comm_rank / fac) % 2 == 1) { - // send - int dest = comm_rank - fac; - if (dest >= 0) { - int tag = 3333 + comm_rank; - mrcpp::send_tree(tree, dest, tag, comm, -1, false); - break; // once data is sent we are done - } - } - fac *= 2; - } - MPI_Barrier(comm); -#endif -} - -/** @brief make union tree without coeff and send to all - * Include both real and imaginary parts - */ -void mpi::allreduce_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, OrbitalVector &Phi, MPI_Comm comm) { - /* 1) make union grid of own orbitals - 2) make union grid with others orbitals (sent to rank zero) - 3) rank zero broadcast func to everybody - */ - int N = Phi.size(); - for (int j = 0; j < N; j++) { - if (not mpi::my_orb(Phi[j])) continue; - if (Phi[j].hasReal()) tree.appendTreeNoCoeff(Phi[j].real()); - if (Phi[j].hasImag()) tree.appendTreeNoCoeff(Phi[j].imag()); - } -#ifdef MRCHEM_HAS_MPI - mpi::reduce_Tree_noCoeff(tree, mpi::comm_orb); - mpi::broadcast_Tree_noCoeff(tree, mpi::comm_orb); -#endif -} - -/** @brief Distribute rank zero function to all ranks */ -void mpi::broadcast_function(QMFunction &func, MPI_Comm comm) { -/* use same strategy as a reduce, but in reverse order */ -#ifdef MRCHEM_HAS_MPI - int comm_size, comm_rank; - MPI_Comm_rank(comm, &comm_rank); - MPI_Comm_size(comm, &comm_size); - if (comm_size == 1) return; - - int fac = 1; // powers of 2 - while (fac < comm_size) fac *= 2; - fac /= 2; - - while (fac > 0) { - if (comm_rank % fac == 0 and (comm_rank / fac) % 2 == 1) { - // receive - int src = comm_rank - fac; - int tag = 4334 + comm_rank; - mpi::recv_function(func, src, tag, comm); - } - if (comm_rank % fac == 0 and (comm_rank / fac) % 2 == 0) { - // send - int dst = comm_rank + fac; - int tag = 4334 + dst; - if (dst < comm_size) mpi::send_function(func, dst, tag, comm); - } - fac /= 2; - } - MPI_Barrier(comm); -#endif -} - -/** @brief Distribute rank zero function to all ranks */ -void mpi::broadcast_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, MPI_Comm comm) { -/* use same strategy as a reduce, but in reverse order */ -#ifdef MRCHEM_HAS_MPI - int comm_size, comm_rank; - MPI_Comm_rank(comm, &comm_rank); - MPI_Comm_size(comm, &comm_size); - if (comm_size == 1) return; - - int fac = 1; // powers of 2 - while (fac < comm_size) fac *= 2; - fac /= 2; - - while (fac > 0) { - if (comm_rank % fac == 0 and (comm_rank / fac) % 2 == 1) { - // receive - int src = comm_rank - fac; - int tag = 4334 + comm_rank; - mrcpp::recv_tree(tree, src, tag, comm, -1, false); - } - if (comm_rank % fac == 0 and (comm_rank / fac) % 2 == 0) { - // send - int dst = comm_rank + fac; - int tag = 4334 + dst; - if (dst < comm_size) mrcpp::send_tree(tree, dst, tag, comm, -1, false); - } - fac /= 2; - } - MPI_Barrier(comm); -#endif -} - -} // namespace mrchem diff --git a/src/parallel.h b/src/parallel.h deleted file mode 100644 index 76dee6a05..000000000 --- a/src/parallel.h +++ /dev/null @@ -1,113 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#pragma once - -#include "MRCPP/Parallel" -#include - -#ifdef MRCHEM_HAS_MPI -#ifndef MRCPP_HAS_MPI -#include -#endif -#else -#ifndef MRCPP_HAS_MPI -using MPI_Comm = int; -#endif -#endif - -#include "mrchem.h" -#include "qmfunctions/qmfunction_fwd.h" - -namespace mrchem { - -namespace omp { -extern int n_threads; -} // namespace omp - -class Bank; -extern Bank dataBank; - -namespace mpi { - -extern bool numerically_exact; -extern int shared_memory_size; - -extern int world_rank; -extern int world_size; -extern int orb_rank; -extern int orb_size; -extern int share_rank; -extern int share_size; -extern int sh_group_rank; -extern int is_bank; -extern int is_bankclient; -extern int bank_size; -extern int tot_bank_size; -extern int max_tag; -extern std::vector bankmaster; -extern int task_bank; - -extern MPI_Comm comm_orb; -extern MPI_Comm comm_share; -extern MPI_Comm comm_sh_group; -extern MPI_Comm comm_bank; - -void initialize(); -void finalize(); -void barrier(MPI_Comm comm); - -bool grand_master(); -bool share_master(); -bool my_orb(const Orbital &orb); -bool my_unique_orb(const Orbital &orb); -void distribute(OrbitalVector &Phi); -void free_foreign(OrbitalVector &Phi); -OrbitalChunk get_my_chunk(OrbitalVector &Phi); - -void send_orbital(Orbital &orb, int dst, int tag, MPI_Comm comm = mpi::comm_orb); -void recv_orbital(Orbital &orb, int src, int tag, MPI_Comm comm = mpi::comm_orb); - -void send_function(QMFunction &func, int dst, int tag, MPI_Comm comm); -void recv_function(QMFunction &func, int src, int tag, MPI_Comm comm); -void share_function(QMFunction &func, int src, int tag, MPI_Comm comm); - -void reduce_function(double prec, QMFunction &func, MPI_Comm comm); -void broadcast_function(QMFunction &func, MPI_Comm comm); - -void reduce_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, MPI_Comm comm); -void allreduce_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, OrbitalVector &Phi, MPI_Comm comm); -void broadcast_Tree_noCoeff(mrcpp::FunctionTree<3> &tree, MPI_Comm comm); - -void allreduce_vector(IntVector &vec, MPI_Comm comm); -void allreduce_vector(DoubleVector &vec, MPI_Comm comm); -void allreduce_vector(ComplexVector &vec, MPI_Comm comm); -void allreduce_matrix(IntMatrix &vec, MPI_Comm comm); -void allreduce_matrix(DoubleMatrix &mat, MPI_Comm comm); -void allreduce_matrix(ComplexMatrix &mat, MPI_Comm comm); - -} // namespace mpi - -} // namespace mrchem diff --git a/src/properties/GeometricDerivative.h b/src/properties/GeometricDerivative.h index 79fab7210..293bec733 100644 --- a/src/properties/GeometricDerivative.h +++ b/src/properties/GeometricDerivative.h @@ -74,11 +74,11 @@ class GeometricDerivative final { * @brief Compute the variance of the total force using the formula * sigma = sqrt(1/(3N) * sum_i sum_j (F_{ij})^2) presented in * Gubler et al.: Journal of Computational Physics: X Volume 17, November 2023, 100131 - */ + */ double variance() const { DoubleMatrix forces = getTensor(); Eigen::Vector3d total_force = forces.colwise().sum(); - double force_variance = total_force.norm() * std::sqrt( 1.0 / (3.0 * forces.rows()) ); + double force_variance = total_force.norm() * std::sqrt(1.0 / (3.0 * forces.rows())); return force_variance; } diff --git a/src/properties/HirshfeldCharges.h b/src/properties/HirshfeldCharges.h index f5dca8f77..08e812d2f 100644 --- a/src/properties/HirshfeldCharges.h +++ b/src/properties/HirshfeldCharges.h @@ -12,14 +12,13 @@ namespace mrchem { class HirshfeldCharges final { public: - DoubleVector getVector() const { return this->hirshfeld_charges; } void setVector(const DoubleVector &v) { this->hirshfeld_charges = v; } void print(const std::string &id) const { mrcpp::print::header(0, "Hirshfeld Charges (" + id + ")"); - mrcpp::print::separator(0, '-'); + mrcpp::print::separator(0, '-'); for (int i = 0; i < hirshfeld_charges.size(); i++) { std::string text = "Charge of atom " + std::to_string(i); print_utils::scalar(0, text, hirshfeld_charges(i)); @@ -29,9 +28,7 @@ class HirshfeldCharges final { mrcpp::print::separator(0, '='); } - nlohmann::json json() const { - return {{"total", print_utils::eigen_to_vector(getVector(), 1.0e-12)}}; - } + nlohmann::json json() const { return {{"total", print_utils::eigen_to_vector(getVector(), 1.0e-12)}}; } protected: DoubleVector hirshfeld_charges; diff --git a/src/properties/OrbitalEnergies.h b/src/properties/OrbitalEnergies.h index 93441c56e..ec9c014f6 100644 --- a/src/properties/OrbitalEnergies.h +++ b/src/properties/OrbitalEnergies.h @@ -41,12 +41,12 @@ namespace mrchem { // clang-format off class OrbitalEnergies final { public: - IntVector &getSpin() { return this->spin; } - IntVector &getOccupation() { return this->occupation; } + IntVector &getSpin() { return this->spinVec; } + DoubleVector &getOccupation() { return this->occupation; } DoubleVector &getEpsilon() { return this->epsilon; } - const IntVector &getSpin() const { return this->spin; } - const IntVector &getOccupation() const { return this->occupation; } + const IntVector &getSpin() const { return this->spinVec; } + const DoubleVector &getOccupation() const { return this->occupation; } const DoubleVector &getEpsilon() const { return this->epsilon; } void print(const std::string &id) const { @@ -58,9 +58,9 @@ class OrbitalEnergies final { std::stringstream o_head; o_head << std::setw(w1) << "n"; - o_head << std::setw(w1) << "Occ"; + o_head << std::setw(w1 + 3) << "Occ"; o_head << std::setw(w1) << "Spin"; - o_head << std::string(w3 - 1, ' ') << ':'; + o_head << std::string(w3 - 4, ' ') << ':'; o_head << std::setw(3 * w2) << "Epsilon"; mrcpp::print::header(0, "Orbital Energies (" + id + ")"); @@ -69,12 +69,12 @@ class OrbitalEnergies final { for (int i = 0; i < this->epsilon.size(); i++) { auto sp = 'u'; - if (this->spin(i) == SPIN::Paired) sp = 'p'; - if (this->spin(i) == SPIN::Alpha) sp = 'a'; - if (this->spin(i) == SPIN::Beta) sp = 'b'; + if (this->spinVec(i) == SPIN::Paired) sp = 'p'; + if (this->spinVec(i) == SPIN::Alpha) sp = 'a'; + if (this->spinVec(i) == SPIN::Beta) sp = 'b'; std::stringstream o_txt; o_txt << std::setw(w1 - 1) << i; - o_txt << std::setw(w1) << this->occupation(i); + o_txt << std::setw(w1 + 3) << std::setprecision(2) << std::fixed << this->occupation(i); o_txt << std::setw(w1) << sp; print_utils::scalar(0, o_txt.str(), this->epsilon(i), "(au)", pprec); } @@ -85,13 +85,13 @@ class OrbitalEnergies final { } nlohmann::json json() const { - DoubleVector occ = getOccupation().cast(); + DoubleVector occ = getOccupation(); const DoubleVector &eps = getEpsilon(); std::vector spn; - for (auto i = 0; i < spin.size(); i++) { - if (this->spin(i) == SPIN::Paired) spn.push_back("p"); - if (this->spin(i) == SPIN::Alpha) spn.push_back("a"); - if (this->spin(i) == SPIN::Beta) spn.push_back("b"); + for (auto i = 0; i < spinVec.size(); i++) { + if (this->spinVec(i) == SPIN::Paired) spn.push_back("p"); + if (this->spinVec(i) == SPIN::Alpha) spn.push_back("a"); + if (this->spinVec(i) == SPIN::Beta) spn.push_back("b"); } return { {"spin", spn}, @@ -102,8 +102,8 @@ class OrbitalEnergies final { } private: - IntVector spin; - IntVector occupation; + IntVector spinVec; + DoubleVector occupation; DoubleVector epsilon; }; // clang-format on diff --git a/src/properties/SCFEnergy.h b/src/properties/SCFEnergy.h index bc2663374..ba410c8aa 100644 --- a/src/properties/SCFEnergy.h +++ b/src/properties/SCFEnergy.h @@ -47,11 +47,13 @@ class SCFEnergy final { double en = 0.0, double ee = 0.0, double x = 0.0, double xc = 0.0, double next = 0.0, double eext = 0.0, - double rt = 0.0, double rn = 0.0, double re = 0.0) : + double rt = 0.0, double rn = 0.0, double re = 0.0, + double nl = 0.0) : E_kin(kin), E_nn(nn), E_en(en), E_ee(ee), - E_x(x), E_xc(xc), E_next(next), E_eext(eext), Er_tot(rt), Er_nuc(rn), Er_el(re) { + E_x(x), E_xc(xc), E_next(next), E_eext(eext), Er_tot(rt), + Er_nuc(rn), Er_el(re), E_nl(nl) { E_nuc = E_nn + E_next + Er_nuc; - E_el = E_kin + E_en + E_ee + E_xc + E_x + E_eext + Er_el; + E_el = E_kin + E_en + E_ee + E_xc + E_x + E_eext + Er_el + E_nl; } double getTotalEnergy() const { return this->E_nuc + this->E_el; } @@ -87,6 +89,8 @@ class SCFEnergy final { print_utils::scalar(0, "Exchange energy ", E_x, "(au)", pprec, false); print_utils::scalar(0, "X-C energy ", E_xc, "(au)", pprec, false); print_utils::scalar(0, "N-N energy ", E_nn, "(au)", pprec, false); + print_utils::scalar(0, "Non-local pp energy ", E_nl, "(au)", pprec, false); + if (has_ext) { mrcpp::print::separator(0, '-'); print_utils::scalar(0, "External field (el) ", E_eext, "(au)", pprec, false); @@ -125,6 +129,7 @@ class SCFEnergy final { {"Er_el", Er_el}, {"Er_nuc", Er_nuc}, {"E_nuc", E_nuc}, + {"E_nl", E_nl}, {"E_tot", E_nuc + E_el} }; } @@ -144,6 +149,7 @@ class SCFEnergy final { double Er_tot{0.0}; double Er_nuc{0.0}; double Er_el{0.0}; + double E_nl{0.0}; }; // clang-format on diff --git a/src/properties/hirshfeld/HirshfeldInterpolator.cpp b/src/properties/hirshfeld/HirshfeldInterpolator.cpp index ef67aa1bf..b1c3c6cc5 100644 --- a/src/properties/hirshfeld/HirshfeldInterpolator.cpp +++ b/src/properties/hirshfeld/HirshfeldInterpolator.cpp @@ -27,14 +27,11 @@ HirshfeldRadInterpolater::HirshfeldRadInterpolater(const std::string element, st rhoGrid = rhoGrid.array().log(); lnRho = std::make_shared(rGrid, rhoGrid); - if (writeToFile) { - writeInterpolatedDensity(element + ".interpolated"); - } + if (writeToFile) { writeInterpolatedDensity(element + ".interpolated"); } } // Function to evaluate the interpolated function double HirshfeldRadInterpolater::evalf(const double &r) const { - double y; return lnRho->evalfLeftNoRightLinear(r); } diff --git a/src/properties/hirshfeld/HirshfeldInterpolator.h b/src/properties/hirshfeld/HirshfeldInterpolator.h index 990c51ded..c0342304e 100644 --- a/src/properties/hirshfeld/HirshfeldInterpolator.h +++ b/src/properties/hirshfeld/HirshfeldInterpolator.h @@ -1,8 +1,8 @@ #pragma once -#include -#include #include "utils/PolyInterpolator.h" +#include +#include class HirshfeldRadInterpolater { @@ -11,18 +11,18 @@ class HirshfeldRadInterpolater { * @brief Construct a new Rad Interpolater object * @param element The element for which the ZORA potential is to be interpolated * @param data_dir The directory containing the ZORA potential data - */ + */ HirshfeldRadInterpolater(const std::string element, std::string data_dir, bool writeToFile = false); /** * @brief Evaluate the interpolated function at a given point * @param r The point at which to evaluate * @return The interpolated value at the given point - */ + */ double evalf(const double &r) const; /** - * @brief Integrates the atomic charge density to get the charge of the tabulated + * @brief Integrates the atomic charge density to get the charge of the tabulated * atomic density. The numeric is performed from 0 to 20 bohr. Only useful for debugging. */ double getNorm() const; diff --git a/src/properties/hirshfeld/HirshfeldPartition.cpp b/src/properties/hirshfeld/HirshfeldPartition.cpp index eb5a7fb32..122560076 100644 --- a/src/properties/hirshfeld/HirshfeldPartition.cpp +++ b/src/properties/hirshfeld/HirshfeldPartition.cpp @@ -12,17 +12,14 @@ HirshfeldPartition::HirshfeldPartition(const mrchem::Molecule &mol, std::string // Uncomment the following line to print the charge of the atomic density // std::cout << "Norm of " << element << " = " << this->logDensities[i].getNorm() << std::endl; } - } -double HirshfeldPartition::getHirshfeldPartitionIntegral(int index, mrcpp::ComplexFunction &rho, double prec) const { - auto w_i_analytic = [index, this](const mrcpp::Coord<3> &r) { - return this->evalf(r, index); - }; - mrcpp::ComplexFunction w_i_MW; +double HirshfeldPartition::getHirshfeldPartitionIntegral(int index, mrcpp::CompFunction<3> &rho, double prec) const { + auto w_i_analytic = [index, this](const mrcpp::Coord<3> &r) { return this->evalf(r, index); }; + mrcpp::CompFunction<3> w_i_MW; mrcpp::AnalyticFunction<3> w_i_analytic_func(w_i_analytic); - mrcpp::cplxfunc::multiply(w_i_MW, rho.real(), w_i_analytic_func, prec); - mrcpp::ComplexDouble c_complex = w_i_MW.integrate(); + mrcpp::multiply(w_i_MW, rho.real(), w_i_analytic_func, prec); + ComplexDouble c_complex = w_i_MW.integrate(); double charge = c_complex.real(); return charge; @@ -34,9 +31,7 @@ double HirshfeldPartition::lseLogDens(const mrcpp::Coord<3> &r) const { mrcpp::Coord<3> nucPos; for (int i = 0; i < this->nNucs; i++) { nucPos = this->nucs->at(i).getCoord(); - rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) - + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) - + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); + rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); lseLogDens_r(i) = this->logDensities[i].evalf(rr); } return mrchem::math_utils::logsumexp(lseLogDens_r); @@ -44,8 +39,6 @@ double HirshfeldPartition::lseLogDens(const mrcpp::Coord<3> &r) const { double HirshfeldPartition::evalf(const mrcpp::Coord<3> &r, int iAt) const { mrcpp::Coord<3> nucPos = this->nucs->at(iAt).getCoord(); - double rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) - + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) - + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); + double rr = std::sqrt((r[0] - nucPos[0]) * (r[0] - nucPos[0]) + (r[1] - nucPos[1]) * (r[1] - nucPos[1]) + (r[2] - nucPos[2]) * (r[2] - nucPos[2])); return std::exp(this->logDensities[iAt].evalf(rr) - this->lseLogDens(r)); -} \ No newline at end of file +} diff --git a/src/properties/hirshfeld/HirshfeldPartition.h b/src/properties/hirshfeld/HirshfeldPartition.h index 2f28f4854..17da95e4c 100644 --- a/src/properties/hirshfeld/HirshfeldPartition.h +++ b/src/properties/hirshfeld/HirshfeldPartition.h @@ -1,19 +1,19 @@ #pragma once -#include -#include #include "chemistry/Molecule.h" -#include #include "chemistry/Nucleus.h" #include "properties/hirshfeld/HirshfeldInterpolator.h" +#include +#include +#include /** * @brief Class for computing the Hirshfeld partitioning of a molecule. Reads and interpolates the Hirshfeld partitioning data. * can create MW representation of the Hirshfeld partitioning functions. */ -class HirshfeldPartition{ +class HirshfeldPartition { - public: +public: /** * @brief Construct a new Hirshfeld Partition object * @param mol The molecule for which the Hirshfeld partitioning is to be computed @@ -24,10 +24,9 @@ class HirshfeldPartition{ /** * @brief Get the integral rho * w_i for a given atom i */ - double getHirshfeldPartitionIntegral(int index, mrcpp::ComplexFunction &rho, double prec) const; - - protected: + double getHirshfeldPartitionIntegral(int index, mrcpp::CompFunction<3> &rho, double prec) const; +protected: /** * @brief Evaluate the analytic, interpolated Hirshfeld partitioning function at a given point */ @@ -52,6 +51,4 @@ class HirshfeldPartition{ * @brief The atomic density interpolators for the nuclei */ std::vector logDensities; - - -}; \ No newline at end of file +}; diff --git a/src/pseudopotential/CMakeLists.txt b/src/pseudopotential/CMakeLists.txt new file mode 100644 index 000000000..8e5107b4e --- /dev/null +++ b/src/pseudopotential/CMakeLists.txt @@ -0,0 +1,5 @@ +target_sources(mrchem + PRIVATE + ${CMAKE_CURRENT_SOURCE_DIR}/projector.cpp + ${CMAKE_CURRENT_SOURCE_DIR}/sphericalHarmonics.cpp + ) diff --git a/src/pseudopotential/PPNucleus.h b/src/pseudopotential/PPNucleus.h new file mode 100644 index 000000000..a6882c8ec --- /dev/null +++ b/src/pseudopotential/PPNucleus.h @@ -0,0 +1,125 @@ +/* + * MRChem, a numerical real-space code for molecular electronic structure + * calculations within the self-consistent field (SCF) approximations of quantum + * chemistry (Hartree-Fock and Density Functional Theory). + * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. + * + * This file is part of MRChem. + * + * MRChem is free software: you can redistribute it and/or modify + * it under the terms of the GNU Lesser General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MRChem is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with MRChem. If not, see . + * + * For information on the complete list of contributors to MRChem, see: + * + */ + +#pragma once + +#include "analyticfunctions/NuclearFunction.h" +#include "chemistry/Nucleus.h" +#include "MRCPP/Printer" + +#include "utils/math_utils.h" +// #include "pseudopotential/HGH.hpp" +#include "pseudopotential/pseudopotential.h" + +namespace mrchem { + +/** + * @class PPNucleus + * @brief Represents a pseudopotential nucleus. (local part of the pseudopotential) + * + * The PPNucleus class is a derived class of the NuclearFunction class. It represents a pseudopotential nucleus + * and provides methods for evaluating the nuclear function and calculating parameters. + */ +class PPNucleus : public NuclearFunction { +public: + + /** + * @brief Constructs a PPNucleus object with the given pseudopotential data. + * @param pps The pseudopotential data. (One for each nucleus) + */ + PPNucleus(const Nuclei &nucs) : NuclearFunction(){ + for(int i = 0; i < nucs.size(); i++) { + if (! nucs[i].hasPseudopotential()) { + MSG_ABORT("Nucleus has no pseudopotential data in constructor of PPNucleus"); + } + this->pps.push_back(*nucs[i].getPseudopotentialData()); + } + } + + /** + * @brief Evaluates the localized potential at the given coordinate. + * @param r The coordinate at which to evaluate the nuclear function. + * @return The value of the localized function at the given coordinate. + */ + double evalf(const mrcpp::Coord<3> &r) const override { + double result = 0.0; + double temp_exp; + for (int i = 0; i < this->nuclei.size(); i++) { + const auto &R = this->nuclei[i].getCoord(); + auto R1 = math_utils::calc_distance(R, r); + + temp_exp = std::exp(-this->pps[i].alpha_pp * this->pps[i].alpha_pp * R1 * R1); + + result -= this->pps[i].getZeff() / R1 * std::erf(this->pps[i].alpha_pp * R1); + + double temp = 1.0; + double temp_square = 2.0 * R1 * R1 * this->pps[i].alpha_pp * this->pps[i].alpha_pp; + + for (int iloc = 0; iloc < pps[i].nloc; iloc++){ + result += this->pps[i].c[iloc] * temp_exp * temp; + temp *= temp_square; + } + } + return result; + } + + /** + * @brief Returns the name of the first parameter (required by NuclearFunction base class). + * @return The string "Precision". + * @note This method is required by the NuclearFunction interface but is not used for pseudopotentials. + */ + std::string getParamName1() const { return "Precision"; } + + /** + * @brief Returns the name of the second parameter (required by NuclearFunction base class). + * @return The string "Smoothing". + * @note This method is required by the NuclearFunction interface but is not used for pseudopotentials. + */ + std::string getParamName2() const { return "Smoothing"; } + + /** + * @brief Calculates the first parameter (required by NuclearFunction base class). + * @param prec The precision value. + * @param nuc The nucleus (unused). + * @return The precision value unchanged. + * @note This method is required by the NuclearFunction interface but is not used for pseudopotentials. + */ + double calcParam1(double prec, const Nucleus &nuc) const { return prec; } + + /** + * @brief Calculates the second parameter (required by NuclearFunction base class). + * @param prec The precision value. + * @param nuc The nucleus (unused). + * @return The precision value unchanged. + * @note This method is required by the NuclearFunction interface but is not used for pseudopotentials. + */ + double calcParam2(double prec, const Nucleus &nuc) const { return prec; } + +protected: + std::vector pps; + +}; + +} // namespace mrchem diff --git a/src/pseudopotential/projector.cpp b/src/pseudopotential/projector.cpp new file mode 100644 index 000000000..1df466591 --- /dev/null +++ b/src/pseudopotential/projector.cpp @@ -0,0 +1,49 @@ + +#include "pseudopotential/projector.h" +#include +#include +#include +#include + +#include + +ProjectorFunction::ProjectorFunction(mrcpp::Coord<3> pos, double rl, int i, int l, int m, double prec) { + this->pos = pos; + this->rl = rl; + this->i = i; + int ii = i + 1; + this->l = l; + this->m = m; + this->prec = prec; + // select the spherical harmonic function based on the angular momentum and magnetic quantum number + switch_sperics(l, m); + double prefactor = std::sqrt(2.0) / (std::pow(rl, l + (4.0 * ii - 1) / 2.0) * std::sqrt(std::tgamma( l + (4.0 * ii - 1.0) / 2.0 )) ); + + auto project_analytic = [this, prefactor, ii](const std::array &r) -> double { + std::array rprime = {r[0] - this->pos[0], r[1] - this->pos[1], r[2] - this->pos[2]}; + double normr = std::sqrt( rprime[0] * rprime[0] + rprime[1] * rprime[1] + rprime[2] * rprime[2]); + return prefactor * std::pow(normr, 2 * (ii - 1)) * std::exp(- 0.5 * normr * normr / (this->rl * this-> rl) ) * this->s(rprime, normr); + }; + // auto op = (*this); + // mrcpp::ComplexFunction f; + projector_ptr = std::make_shared>(); + + double sigma = 0.6; + double beta = 0.5 / (sigma * sigma); + mrcpp::GaussFunc<3> gauss(beta, 1.0, this->pos); + + mrcpp::project(*projector_ptr, gauss, prec); + mrcpp::project(*projector_ptr, static_cast&)>>(project_analytic), prec); + + double nrm = projector_ptr->norm(); + + + if (std::abs(nrm - 1.0) > 10 * prec) { + MSG_ABORT("Projection of projector failed: norm=" << nrm << ", nodes=" << projector_ptr->getNNodes() << ", l=" << l << ", m=" << m << ", rl=" << rl << ", i=" << i); + } + +} + +void ProjectorFunction::switch_sperics(int l, int m){ + this->s = get_spherical_harmonics(l, m); +} diff --git a/src/pseudopotential/projector.h b/src/pseudopotential/projector.h new file mode 100644 index 000000000..4d317c65e --- /dev/null +++ b/src/pseudopotential/projector.h @@ -0,0 +1,48 @@ +#pragma once +#include +#include "pseudopotential/sphericalHarmonics.h" + +/** + * @class ProjectorFunction + * @brief Represents a nonlocal projector function for pseudopotential calculations. + * + * Each projector is characterized by its position, angular momentum quantum numbers (l, m), + * a radial length parameter (rl), and a vector index (i). The projector is projected onto + * the multiresolution basis upon construction. + */ +class ProjectorFunction{ + +public: + /** + * @brief Constructs a ProjectorFunction and projects it onto the multiresolution basis. + * @param pos Position of the corresponding atom. + * @param rl Radial length parameter of the projector. + * @param i Index of the radial function p_i. + * @param l Angular momentum quantum number. + * @param m Magnetic quantum number. + * @param prec Precision for the multiresolution projection. + */ + ProjectorFunction(mrcpp::Coord<3> pos, double rl, int i, int l, int m, double prec); + + mrcpp::Coord<3> pos; ///< Position of the corresponding atom. + int i; ///< Index of the radial function p_i. + int l; ///< Angular momentum quantum number. + int m; ///< Magnetic quantum number. + double rl; ///< Radial length parameter. + double prec; ///< Precision used for the projection. + std::shared_ptr> projector_ptr; ///< Projected multiresolution representation. + +private: + /** + * @brief Function pointer to the spherical harmonic for the given (l, m). + */ + double (*s)(const std::array &r, const double &normr); + + /** + * @brief Sets the spherical harmonic function pointer based on (l, m). + * @param l Angular momentum quantum number. + * @param m Magnetic quantum number. + */ + void switch_sperics(int l, int m); + +}; diff --git a/src/pseudopotential/projectorOperator.h b/src/pseudopotential/projectorOperator.h new file mode 100644 index 000000000..f5e6e3daa --- /dev/null +++ b/src/pseudopotential/projectorOperator.h @@ -0,0 +1,239 @@ +#pragma once + +/** + * @file projectorOperator.h + * @brief Non-local pseudopotential projector operator classes. + * + * This file contains the classes needed to apply the non-local part of + * pseudopotentials using projector functions. The projectors are organized + * hierarchically by atom, angular momentum (l), and magnetic quantum number (m). + */ + +#include "tensor/RankZeroOperator.h" +#include "mrchem.h" +#include "pseudopotential/pseudopotential.h" +#include "pseudopotential/projector.h" +#include "qmfunctions/Orbital.h" +#include "chemistry/Molecule.h" +#include "qmoperators/QMOperator.h" +#include + +#include "MRCPP/Printer" + +/** + * @class magneticQuantumNumberProjector + * @brief Container for projector functions with the same magnetic quantum number m. + * + * For a given angular momentum l and magnetic quantum number m, this class + * holds all projector functions (indexed by i) that share these quantum numbers. + */ +class magneticQuantumNumberProjector { +public: + std::vector iProj; ///< Projector functions for this (l,m) pair +}; + +/** + * @class angularMomentumProjector + * @brief Container for projectors with the same angular momentum l. + * + * For a given angular momentum l, this class holds projectors for all + * magnetic quantum numbers m ranging from -l to +l. + */ +class angularMomentumProjector { +public: + std::vector mProj; ///< Projectors indexed by m +}; + +/** + * @class AtomProjector + * @brief Container for all projectors associated with a single atom. + * + * This class organizes the non-local pseudopotential projectors for one atom, + * with projectors grouped by angular momentum l. + */ +class AtomProjector { +public: + std::vector lProj; ///< Projectors indexed by angular momentum l +}; + +/** + * @class ProjectorOperatorQM + * @brief Quantum mechanical operator for non-local pseudopotential projectors. + * + * This class implements the non-local part of the pseudopotential using + * the Goedecker-Teter-Hutter (GTH) form. It applies projector operators to orbitals + * by computing inner products with projector functions and forming linear + * combinations weighted by the pseudopotential matrix elements h_ij^l. + */ +class ProjectorOperatorQM final : public mrchem::QMOperator { + + std::vector pp; ///< Pseudopotential data for each atom + std::vector proj; ///< Projector functions for each atom + double prec; ///< Numerical precision + +public: + /** + * @brief Constructs the projector operator for a set of nuclei. + * @param nucs The nuclei with associated pseudopotential data. + * @param prec The numerical precision for projector functions. + */ + ProjectorOperatorQM(mrchem::Nuclei const &nucs, double prec){ + + for (size_t i = 0; i < nucs.size(); i++){ + if (!nucs[i].hasPseudopotential()){ + MSG_ABORT("No pseudopotential for atom " + std::to_string(i)); + } + this->pp.push_back(*nucs[i].getPseudopotentialData()); + } + + this->pp = pp; + this->prec = prec; + int npp = 0; + + // loop over all atoms and create projectors + for (size_t i = 0; i < nucs.size(); i++) { + mrcpp::Coord<3> pos = nucs[i].getCoord(); + proj.push_back(AtomProjector()); + for (int l = 0; l < pp[i].nsep; l++) { + proj[i].lProj.push_back(angularMomentumProjector()); + for (int m = -l; m <= l; m++) { + int mIndex = m + l; + proj[i].lProj[l].mProj.push_back(magneticQuantumNumberProjector()); + for (int idim = 0; idim < pp[i].dim_h[l]; idim++){ + ProjectorFunction pppp(pos, pp[i].rl[l], idim, l, m, prec); + proj[i].lProj[l].mProj[mIndex].iProj.push_back(pppp); + npp++; + } + } + } + } + } + + /** + * @brief Sets up the operator with the given precision. + * @param prec The numerical precision. + */ + void setup(double prec) override { + this->prec = prec; + } + + /** + * @brief Clears the operator state. + */ + void clear() override { + } + +protected: + + /** + * @brief Applies the non-local projector operator to an orbital. + * @param phi The input orbital. + * @return The resulting orbital after applying the projector operator. + * + * The application follows the GTH separable form: sum over atoms, angular + * momenta, and projector indices of h_ij^l * * |p_j>. + */ + mrchem::Orbital apply(mrchem::Orbital phi) override { + // std::cout << "Applying projector operator" << std::endl; + // loop over all atoms + ComplexDouble dotComplex; + + std::vector complexCoefficients; + // Note that mrcpp::CompFunctionVector is more than just a vector of CompFunction + std::vector> complexFunctionVector; + + for (size_t iat = 0; iat < proj.size(); iat++) { + // loop over all angular momenta + for (int l = 0; l < pp[iat].nsep; l++){ + // loop over all magnetic quantum numbers + // std::cout << "h: " << pp[iat].h[l] << std::endl; + for (int m = -l; m <= l; m++){ + int mm = m + l; + // loop over all projectors + Eigen::VectorXd dot_products(pp[iat].dim_h[l]); + // std::cout << "Projector " << iat << " " << l << " " << m << std::endl; + // std::cout << "Number of projectors " << pp[iat].dim_h[l] << std::endl; + for (int ip = 0; ip < pp[iat].dim_h[l]; ip++){ + // dotComplex = mrchem::qmfunction::dot(phi, proj[iat].lProj[l].mProj[m].iProj[ip]); + // std::cout << "computing dot product " << ip << std::endl; + mrcpp::Coord<3> r = {0.0, 0.0, 0.3}; + // std::cout << "projector value at origin: " << proj[iat].lProj[l].mProj[mm].iProj[ip].real().evalf(r) << std::endl; + dotComplex = mrcpp::dot(phi, *proj[iat].lProj[l].mProj[mm].iProj[ip].projector_ptr); + dot_products(ip) = dotComplex.real(); + // std::cout << "Dot product " << ip << " " << dotComplex << std::endl; + } + dot_products = pp[iat].h[l] * dot_products; + // loop over all projectors + for (int ip = 0; ip < pp[iat].dim_h[l]; ip++){ + complexCoefficients.push_back(dot_products(ip)); + complexFunctionVector.push_back(*proj[iat].lProj[l].mProj[mm].iProj[ip].projector_ptr); + } + } + } + + } + // convert complexCoefficients to Eigen Vector: + mrchem::ComplexVector complexCoefficientsEigen = Eigen::Map(complexCoefficients.data(), complexCoefficients.size()); + + mrchem::Orbital result; + // result.add() + // mrchem::qmfunction::linear_combination(result, complexCoefficientsEigen, complexFunctionVector, prec); + + // std::cout << "size of complexCoefficients " << complexCoefficients.size() << std::endl; + + for (size_t i = 0; i < complexCoefficients.size(); i++){ + // std::cout << "Adding to result " << i << " " << complexCoefficients[i] << std::endl; + result.add(complexCoefficients[i], complexFunctionVector[i]); + } + + return result; +} + + /** + * @brief Applies the adjoint (dagger) operator to an orbital. + * @param phi The input orbital. + * @return The resulting orbital (same as apply since the operator is Hermitian). + */ + mrchem::Orbital dagger(mrchem::Orbital phi) override { + return apply(phi); + } + + /** + * @brief Evaluates the operator at a given coordinate (not implemented). + * @param r The coordinate. + * @return Zero (placeholder). + */ + mrchem::ComplexDouble evalf(const mrcpp::Coord<3> &r) const override { + return ComplexDouble(0.0, 0.0); + } + + /** + * @brief Applies the operator to another operator (not implemented). + * @param O The input operator. + */ + mrchem::QMOperatorVector apply(std::shared_ptr &O) override { + NOT_IMPLEMENTED_ABORT; + } +}; + +/** + * @class ProjectorOperator + * @brief High-level interface for the non-local pseudopotential projector operator. + * + * This class wraps ProjectorOperatorQM as a RankZeroOperator, providing an + * interface for use in the MRChem framework. + */ +class ProjectorOperator : public mrchem::RankZeroOperator { + +public: + /** + * @brief Constructs a projector operator for a set of nuclei. + * @param nucs The nuclei with associated pseudopotential data. + * @param prec The numerical precision. + */ + ProjectorOperator(mrchem::Nuclei const &nucs, double prec) { + auto qmOperator = std::make_shared(nucs, prec); + mrchem::RankZeroOperator &pp = (*this); + pp = qmOperator; + } +}; diff --git a/src/pseudopotential/pseudopotential.h b/src/pseudopotential/pseudopotential.h new file mode 100644 index 000000000..70439e440 --- /dev/null +++ b/src/pseudopotential/pseudopotential.h @@ -0,0 +1,256 @@ +#pragma once + +#include +#include +#include +#include +#include +#include +#include "MRCPP/Printer" +#include "utils/print_utils.h" + +/** + * Splits a given string into a vector of words. + * + * @param str The string to be split. + * @return A vector of words obtained from the input string. + */ +inline std::vector splitStringToWords(const std::string& str) { + std::istringstream iss(str); + std::vector words; + std::string word; + + while (iss >> word) { + words.push_back(word); + } + + return words; +} + + +/** + * @class PseudopotentialData + * @brief Class representing pseudopotential data. + * + * This class stores the data related to a pseudopotential, including the effective charge of the nucleus, + * the atomic number of the nucleus, the radius of the local part of the pseudopotential, the coefficients + * of the local functions, the radii of the projectors, the maximum angular momentum, the number of projectors, + * the projector matrices, and the number of separable components. + */ +class PseudopotentialData { + +public: + + + + + PseudopotentialData(nlohmann::json pp_json_in) { + + nlohmann::json pp_json = pp_json_in["pseuodopotential"]; + + zeff = pp_json["zeff"]; + zion = pp_json["zion"]; + rloc = pp_json["local"]["rloc"]; + nloc = pp_json["local"]["nloc"]; + alpha_pp = pp_json["local"]["alpha_pp"]; + std::vector c_vec = pp_json["local"]["c"]; + c = Eigen::Map(c_vec.data(), c_vec.size()); + nsep = pp_json["nonlocal"]["nsep"]; + std::vector rl_vec = pp_json["nonlocal"]["rl"]; + rl = rl_vec; + std::vector dim_h_vec = pp_json["nonlocal"]["dim_h"]; + dim_h = dim_h_vec; + for (int l = 0; l < nsep; l++) { + std::vector> h_l_vec = pp_json["nonlocal"]["h"][l]; + Eigen::MatrixXd h_l_mat(dim_h[l], dim_h[l]); + for (int i = 0; i < dim_h[l]; i++) { + for (int j = 0; j < dim_h[l]; j++) { + h_l_mat(i, j) = h_l_vec[i][j]; + } + } + h.push_back(h_l_mat); + } + + if (pp_json.contains("nlcc")) { + this->has_nlcc = true; + this->qnlcc = pp_json["nlcc"]["qcore"]; + this->rnlcc = pp_json["nlcc"]["rcore"]; + } + } + + /** + * Prints the pseudopotential. + */ + void print() { + mrcpp::print::separator(0, '-'); + mrcpp::print::header(0, "Pseudopotential data"); + mrchem::print_utils::scalar(0, "Zeff", zeff); + mrchem::print_utils::scalar(0, "Zion", zion); + mrchem::print_utils::scalar(0, "rloc", rloc); + mrchem::print_utils::scalar(0, "alpha_pp", alpha_pp); + mrchem::print_utils::scalar(0, "nloc", nloc); + mrchem::print_utils::vector(0, "c", c); + mrchem::print_utils::scalar(0, "nsep", nsep); + + for (int l = 0; l < nsep; l++) { + mrcpp::print::separator(0, '+'); + mrchem::print_utils::scalar(0, "l", l); + mrchem::print_utils::scalar(0, "rl", rl[l]); + mrchem::print_utils::matrix(0, "h", h[l]); + } + mrcpp::print::separator(0, '+'); + if (has_nlcc) { + mrchem::print_utils::text(0, "NLCC", "enabled"); + mrchem::print_utils::scalar(0, "qnlcc", qnlcc); + mrchem::print_utils::scalar(0, "rnlcc", rnlcc); + } + mrcpp::print::separator(0, '-'); + } + + /** + * Returns the effective charge of the nucleus. + * + * @return The effective charge of the nucleus. + */ + int getZeff() const { + return zeff; + } + + /** + * Returns the atomic number of the nucleus. + * + * @return The atomic number of the nucleus. + */ + int getZion() const { + return zion; + } + + /** + * Returns the radius of the local part of the pseudopotential. + * + * @return The radius of the local part of the pseudopotential. + */ + double getRloc() const { + return rloc; + } + + /** + * Returns the number of local functions. + * + * @return The number of local functions. + */ + int getNloc() const { + return nloc; + } + + /** + * Returns the coefficients of the local functions. + * + * @return The coefficients of the local functions. + */ + Eigen::VectorXd getC() const { + return c; + } + + /** + * Returns the radii of the projectors. + * + * @return The radii of the projectors. + */ + std::vector getRl() const { + return rl; + } + + /** + * Returns the projector matrices. + * + * @return The projector matrices. + */ + std::vector getH() const { + return h; + } + + /** + * Returns the dimension of the projector matrices. + * + * @return The dimension of the projector matrices. + */ + std::vector getDimH() const { + return dim_h; + } + + /** + * Returns the number of separable components. + * + * @return The number of separable components. + */ + int getNsep() const { + return nsep; + } + + /** + * Returns whether the pseudopotential has a non-local core correction. + * + * @return Whether the pseudopotential has a non-local core correction. + */ + bool getHasNlcc() const { + return has_nlcc; + } + + /** + * Returns the radius of the non-local core correction. + */ + double getRnlcc() const { + if (!has_nlcc) { + MSG_WARN("Pseudopotential does not have a non-local core correction but getRnlcc() is called"); + } + return rnlcc; + } + + /** + * Returns the charge of the non-local core correction. (c_core in the paper) + */ + double getQnlcc() const { + if (!has_nlcc) { + MSG_WARN("Pseudopotential does not have a non-local core correction but getQnlcc() is called"); + } + return qnlcc; + } + + /** + * Returns the maximum radius of the pseudopotential. + */ + double getMaxRpp() const { + double max_r_pp = rloc; + for (int l = 0; l < nsep; l++) { + if (rl[l] > max_r_pp) { + max_r_pp = rl[l]; + } + } + if (getHasNlcc()) { + if (rnlcc > max_r_pp) { + max_r_pp = rnlcc; + } + } + return max_r_pp; + } + + int zeff; /** Effective charge of nucleus */ + int zion; /** Atomic number of nucleus */ + double rloc; /** Radius of local part of pseudopotential */ + double alpha_pp; + int nloc; /** Number of local functions */ + Eigen::VectorXd c; /** Coefficienst of local functions */ + std::vector rl; /** Radii of projectors (one for each angular momentum) */ + std::vector h; /** Projector matrices */ + std::vector dim_h; /** Dimension of projector matrices */ + int nsep; /** Number of different angular momenta from 0 to nsep - 1*/ + + private: + + bool has_nlcc = false; /** Whether the pseudopotential has a non-local core correction */ + double rnlcc = 0.0; /** Radius of non-local core correction */ + double qnlcc = 0.0; /** Charge of non-local core correction */ + +}; + diff --git a/src/pseudopotential/sphericalHarmonics.cpp b/src/pseudopotential/sphericalHarmonics.cpp new file mode 100644 index 000000000..ce8793f6a --- /dev/null +++ b/src/pseudopotential/sphericalHarmonics.cpp @@ -0,0 +1,140 @@ +#include "pseudopotential/sphericalHarmonics.h" +#include +#include +#include + +// double (*)(const std::array &r, const double &normr) get_spherical_harmonics(const int &l, const int &m) { +double (*get_spherical_harmonics(const int &l, const int &m))(const std::array &r, const double &normr){ + if (l == 0 && m == 0) return s0; + else if (l == 1 && m == -1) return s1m1; + else if (l == 1 && m == 0) return s10; + else if (l == 1 && m == 1) return s11; + else if (l == 2 && m == -2) return s2m2; + else if (l == 2 && m == -1) return s2m1; + else if (l == 2 && m == 0) return s20; + else if (l == 2 && m == 1) return s21; + else if (l == 2 && m == 2) return s22; + else if (l == 3 && m == -3) return s3m3; + else if (l == 3 && m == -2) return s3m2; + else if (l == 3 && m == -1) return s3m1; + else if (l == 3 && m == 0) return s30; + else if (l == 3 && m == 1) return s31; + else if (l == 3 && m == 2) return s32; + else if (l == 3 && m == 3) return s33; + else if (l == 4 && m == -4) return s4m4; + else if (l == 4 && m == -3) return s4m3; + else if (l == 4 && m == -2) return s4m2; + else if (l == 4 && m == -1) return s4m1; + else if (l == 4 && m == 0) return s40; + else if (l == 4 && m == 1) return s41; + else if (l == 4 && m == 2) return s42; + else if (l == 4 && m == 3) return s43; + else if (l == 4 && m == 4) return s44; + else { + std::cerr << "Spherical harmonic function not found for l = " << l << " and m = " << m << std::endl; + std::cerr << "Returning nullptr" << std::endl; + return nullptr; + } +} + +double s0(const std::array &r, const double &normr) { + return 0.5 * std::sqrt(1.0 / M_PI); +} + +double s1m1(const std::array &r, const double &normr) { + return std::sqrt(3.0 / (4.0 * M_PI)) * r[1]; +} + +double s10(const std::array &r, const double &normr) { + return std::sqrt(3.0 / (4.0 * M_PI)) * r[2]; +} + +double s11(const std::array &r, const double &normr) { + return std::sqrt(3.0 / (4.0 * M_PI)) * r[0]; +} + +double s2m2(const std::array &r, const double &normr) { + return 0.5 * std::sqrt(15.0 / ( M_PI)) * r[0] * r[1]; +} + +double s2m1(const std::array &r, const double &normr) { + return 0.5 * std::sqrt(15.0 / ( M_PI)) * r[1] * r[2]; +} + +double s20(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(5.0 / ( M_PI)) * (3.0 * r[2] * r[2] - normr * normr); +} + +double s21(const std::array &r, const double &normr) { + return 0.5 * std::sqrt(15.0 / ( M_PI)) * r[0] * r[2]; +} + +double s22(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(15.0 / ( M_PI)) * (r[0] * r[0] - r[1] * r[1]); +} + +double s3m3(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(35.0 / ( 2 * M_PI)) * (r[1] * (3 * r[0] * r[0] - r[1] * r[1])); +} + +double s3m2(const std::array &r, const double &normr) { + return 0.5 * std::sqrt(105.0 / ( M_PI)) * r[0] * r[1] * r[2]; +} + +double s3m1(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(21.0 / ( 2 * M_PI)) * r[1] * (5 * r[2] * r[2] - normr * normr); +} + +double s30(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(7.0 / ( M_PI)) * (5 * r[2] * r[2] * r[2] - 3 * r[2] * normr * normr ); +} + +double s31(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(21.0 / ( 2 * M_PI)) * r[0] * (5 * r[2] * r[2] - normr * normr); +} + +double s32(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(105.0 / ( M_PI)) * (r[0] * r[0] - r[1] * r[1]) * r[2]; +} + +double s33(const std::array &r, const double &normr) { + return 0.25 * std::sqrt(35.0 / ( 2 * M_PI)) * (r[0] * r[0] * r[0] - 3 * r[1] * r[1] * r[0]); +} + +double s4m4(const std::array &r, const double &normr) { + return .75 * std::sqrt(35.0 / ( M_PI)) * (r[0] * r[1]) * (r[0] * r[0] - r[1] * r[1]); +} + +double s4m3(const std::array &r, const double &normr) { + return .75 * std::sqrt(35.0 / ( 2 * M_PI)) * r[1] * (3 * r[0] * r[0] - r[1] * r[1]) * r[2]; +} + +double s4m2(const std::array &r, const double &normr) { + return .75 * std::sqrt(5.0 / ( M_PI)) * r[0] * r[1] * (7 * r[2] * r[2] - normr * normr); +} + +double s4m1(const std::array &r, const double &normr) { + return .75 * std::sqrt(5.0 / ( 2 * M_PI)) * r[1] * (7 * r[2] * r[2] * r[2] - 3 * r[2] * normr * normr); +} + +double s40(const std::array &r, const double &normr) { + return (3. / 16.) * std::sqrt(1.0 / ( M_PI)) * (35 * r[2] * r[2] * r[2] * r[2] - 30 * r[2] * r[2] * normr * normr + 3 * normr * normr * normr * normr); +} + +double s41(const std::array &r, const double &normr) { + return .75 * std::sqrt(5.0 / (2.0 * M_PI)) * r[0] * (7 * r[2] * r[2] * r[2] - 3 * r[2] * normr * normr); +} + +double s42(const std::array &r, const double &normr) { + return (3. / 8.) * std::sqrt(5.0 / ( M_PI)) * (r[0] * r[0] - r[1] * r[1]) * (7 * r[2] * r[2] - normr * normr); +} + +double s43(const std::array &r, const double &normr) { + return .75 * std::sqrt(35.0 / ( 2 * M_PI)) * r[0] * (r[0] * r[0] - 3 * r[1] * r[1]) * r[2]; +} + +double s44(const std::array &r, const double &normr) { + return (3. / 16.) * std::sqrt(35.0 / ( M_PI)) * ( + r[0] * r[0] * ( r[0] * r[0] - 3 * r[1] * r[1] ) - + r[1] * r[1] * ( 3 * r[0] * r[0] - r[1] * r[1] )); +} \ No newline at end of file diff --git a/src/pseudopotential/sphericalHarmonics.h b/src/pseudopotential/sphericalHarmonics.h new file mode 100644 index 000000000..33f7739fa --- /dev/null +++ b/src/pseudopotential/sphericalHarmonics.h @@ -0,0 +1,63 @@ +#pragma once +/** + * @file sphericalHarmonics.h + * @brief Contains the relevant, real spherical harmonics functions for the non local pseudopotential. + * The naming of the functions is as follows: slm where l is the angular momentum and m is the magnetic quantum number. m stands for minus. + * An example of the naming is s2m1 which is the spherical harmonic function with l=2 and m=-1. + * Important: functions are not normalized, the factor r^-l is not included for numerical stability. + */ +#include + +// double (*)(const std::array &r, const double &normr) get_spherical_harmonics(const int &l, const int &m); +double (*get_spherical_harmonics(const int &l, const int &m))(const std::array &r, const double &normr); + + +double s0(const std::array &r, const double &normr); + +double s1m1(const std::array &r, const double &normr); + +double s10(const std::array &r, const double &normr); + +double s11(const std::array &r, const double &normr); + +double s2m2(const std::array &r, const double &normr); + +double s2m1(const std::array &r, const double &normr); + +double s20(const std::array &r, const double &normr); + +double s21(const std::array &r, const double &normr); + +double s22(const std::array &r, const double &normr); + +double s3m3(const std::array &r, const double &normr); + +double s3m2(const std::array &r, const double &normr); + +double s3m1(const std::array &r, const double &normr); + +double s30(const std::array &r, const double &normr); + +double s31(const std::array &r, const double &normr); + +double s32(const std::array &r, const double &normr); + +double s33(const std::array &r, const double &normr); + +double s4m4(const std::array &r, const double &normr); + +double s4m3(const std::array &r, const double &normr); + +double s4m2(const std::array &r, const double &normr); + +double s4m1(const std::array &r, const double &normr); + +double s40(const std::array &r, const double &normr); + +double s41(const std::array &r, const double &normr); + +double s42(const std::array &r, const double &normr); + +double s43(const std::array &r, const double &normr); + +double s44(const std::array &r, const double &normr); \ No newline at end of file diff --git a/src/qmfunctions/CMakeLists.txt b/src/qmfunctions/CMakeLists.txt index c03b9731b..5cc52936d 100644 --- a/src/qmfunctions/CMakeLists.txt +++ b/src/qmfunctions/CMakeLists.txt @@ -1,6 +1,6 @@ target_sources(mrchem PRIVATE - ${CMAKE_CURRENT_SOURCE_DIR}/OrbitalIterator.cpp ${CMAKE_CURRENT_SOURCE_DIR}/Density.cpp ${CMAKE_CURRENT_SOURCE_DIR}/orbital_utils.cpp ${CMAKE_CURRENT_SOURCE_DIR}/density_utils.cpp - ) + ${CMAKE_CURRENT_SOURCE_DIR}/Orbital.cpp +) diff --git a/src/qmfunctions/ComplexFunction.h b/src/qmfunctions/ComplexFunction.h index 851759a8a..e85f6dff2 100644 --- a/src/qmfunctions/ComplexFunction.h +++ b/src/qmfunctions/ComplexFunction.h @@ -44,9 +44,9 @@ struct FunctionData { bool is_shared{false}; }; -class ComplexFunction final { +class CompFunction<3> final { public: - explicit ComplexFunction(bool share) + explicit CompFunction<3>(bool share) : shared_mem_re(nullptr) , shared_mem_im(nullptr) , re(nullptr) @@ -61,7 +61,7 @@ class ComplexFunction final { } } - ~ComplexFunction() { + ~CompFunction<3>() { if (this->shared_mem_re != nullptr) delete this->shared_mem_re; if (this->shared_mem_im != nullptr) delete this->shared_mem_im; if (this->re != nullptr) delete this->re; diff --git a/src/qmfunctions/Density.cpp b/src/qmfunctions/Density.cpp index db920197f..843e6f50e 100644 --- a/src/qmfunctions/Density.cpp +++ b/src/qmfunctions/Density.cpp @@ -40,7 +40,7 @@ namespace mrchem { * NO transfer of ownership. */ Density &Density::operator=(const Density &dens) { - if (this != &dens) mrcpp::ComplexFunction::operator=(dens); + if (this != &dens) mrcpp::CompFunction<3>::operator=(dens); return *this; } @@ -58,26 +58,27 @@ void Density::saveDensity(const std::string &file) { metafile << file << ".meta"; // this flushes tree sizes - mrcpp::FunctionData &func_data = mrcpp::ComplexFunction::getFunctionData(); + mrcpp::CompFunctionData<3> &func_data = mrcpp::CompFunction<3>::func_ptr->data; + flushFuncData(); std::fstream f; f.open(metafile.str(), std::ios::out | std::ios::binary); if (not f.is_open()) MSG_ERROR("Unable to open file"); - f.write((char *)&func_data, sizeof(mrcpp::FunctionData)); + f.write((char *)&func_data, sizeof(mrcpp::CompFunctionData<3>)); f.close(); // writing real part - if (hasReal()) { + if (isreal()) { std::stringstream fname; fname << file << "_re"; - real().saveTree(fname.str()); + CompD[0]->saveTree(fname.str()); } // writing imaginary part - if (hasImag()) { + if (iscomplex()) { std::stringstream fname; - fname << file << "_im"; - imag().saveTree(fname.str()); + fname << file << "_cx"; + CompC[0]->saveTree(fname.str()); } } @@ -98,27 +99,28 @@ void Density::loadDensity(const std::string &file) { fmeta << file << ".meta"; // this flushes tree sizes - mrcpp::FunctionData &func_data = mrcpp::ComplexFunction::getFunctionData(); + mrcpp::CompFunctionData<3> &func_data = mrcpp::CompFunction<3>::func_ptr->data; + flushFuncData(); std::fstream f; f.open(fmeta.str(), std::ios::in | std::ios::binary); - if (f.is_open()) f.read((char *)&func_data, sizeof(mrcpp::FunctionData)); + if (f.is_open()) f.read((char *)&func_data, sizeof(mrcpp::CompFunctionData<3>)); f.close(); - // reading real part - if (func_data.real_size > 0) { + // reading real tree + if (isreal()) { std::stringstream fname; fname << file << "_re"; - alloc(NUMBER::Real); - real().loadTree(fname.str()); + alloc(1); + CompD[0]->loadTree(fname.str()); } - // reading imaginary part - if (func_data.imag_size > 0) { + // reading complex tree + if (iscomplex()) { std::stringstream fname; - fname << file << "_im"; - alloc(NUMBER::Imag); - imag().loadTree(fname.str()); + fname << file << "_cx"; + alloc(1); + CompC[0]->loadTree(fname.str()); } } diff --git a/src/qmfunctions/Density.h b/src/qmfunctions/Density.h index 7f389b8a4..c1bb26607 100644 --- a/src/qmfunctions/Density.h +++ b/src/qmfunctions/Density.h @@ -33,7 +33,7 @@ * * @brief General complex-valued function to handle densities (incl trans. densities) * - * Inherits the general features of a complex function from mrcpp::ComplexFunction which + * Inherits the general features of a complex function from mrcpp::CompFunction<3> which * means separate MW function representations for the real and imaginary parts. * Note that there are several options for copying/assignment: the proper copy * constructor and assignment operator are *shallow* copies, which means that @@ -48,12 +48,12 @@ namespace mrchem { -class Density final : public mrcpp::ComplexFunction { +class Density final : public mrcpp::CompFunction<3> { public: - explicit Density(bool share) - : mrcpp::ComplexFunction(0, -1, -1, share) {} + explicit Density(bool share = false) + : mrcpp::CompFunction<3>(0, share) {} Density(const Density &dens) - : mrcpp::ComplexFunction(dens) {} + : mrcpp::CompFunction<3>(dens) {} Density &operator=(const Density &dens); void saveDensity(const std::string &file); diff --git a/src/qmfunctions/Orbital.cpp b/src/qmfunctions/Orbital.cpp index 2e13c526a..8bea3a820 100644 --- a/src/qmfunctions/Orbital.cpp +++ b/src/qmfunctions/Orbital.cpp @@ -23,92 +23,80 @@ * */ -#include +#include "Orbital.h" #include "MRCPP/Printer" -#include "Orbital.h" #include "orbital_utils.h" -#include "qmfunction_utils.h" namespace mrchem { -/** @brief Default constructor +/** @brief Constructor with only spin * - * Initializes the QMFunction with NULL pointers for both real and imaginary part. + * Initializes with NULL tree pointers. */ -Orbital::Orbital() - : QMFunction(false) - , orb_data({-1, 0, 0}) {} +Orbital::Orbital(SPIN::type spin) + : mrcpp::CompFunction<3>(spin) { + if (this->spin() < 0) INVALID_ARG_ABORT; + // d1 is used to store occupancy + if (this->spin() == SPIN::Paired) this->func_ptr->data.d1[0] = 2; + if (this->spin() == SPIN::Alpha) this->func_ptr->data.d1[0] = 1; + if (this->spin() == SPIN::Beta) this->func_ptr->data.d1[0] = 1; +} /** @brief Constructor * * @param spin: electron spin (SPIN::Alpha/Beta/Paired) * @param occ: occupation - * @param rank: MPI ownership (-1 means all MPI ranks) + * @param rank: position in vector if part of a vector * - * Initializes the QMFunction with NULL pointers for both real and imaginary part. */ -Orbital::Orbital(int spin, int occ, int rank) - : QMFunction(false) - , orb_data({rank, spin, occ}) { +Orbital::Orbital(int spin, double occ, int rank) + : mrcpp::CompFunction<3>(spin) { if (this->spin() < 0) INVALID_ARG_ABORT; if (this->occ() < 0) { - if (this->spin() == SPIN::Paired) this->orb_data.occ = 2; - if (this->spin() == SPIN::Alpha) this->orb_data.occ = 1; - if (this->spin() == SPIN::Beta) this->orb_data.occ = 1; + // d1 is defined as occupancy + if (this->spin() == SPIN::Paired) this->func_ptr->data.d1[0] = 2; + if (this->spin() == SPIN::Alpha) this->func_ptr->data.d1[0] = 1; + if (this->spin() == SPIN::Beta) this->func_ptr->data.d1[0] = 1; } + this->func_ptr->rank = rank; } /** @brief Copy constructor * * @param orb: orbital to copy * - * Shallow copy: meta data is copied along with the *re and *im pointers, - * NO transfer of ownership. + * Shallow copy: meta data is copied along with the pointers, + * NO transfer of ownership: + * both orbitals are pointing to the same tree */ Orbital::Orbital(const Orbital &orb) - : QMFunction(orb) - , orb_data(orb.orb_data) {} + : mrcpp::CompFunction<3>(orb) {} -/** @brief Assignment operator +/** @brief Copy constructor * * @param orb: orbital to copy * - * Shallow copy: meta data is copied along with the *re and *im pointers, - * NO transfer of ownership. + * Shallow copy: meta data is copied along with the pointers, + * NO transfer of ownership: + * both orbitals are pointing to the same tree */ -Orbital &Orbital::operator=(const Orbital &orb) { - if (this != &orb) { - QMFunction::operator=(orb); - this->orb_data = orb.orb_data; - } - return *this; -} - -Orbital &Orbital::operator=(const QMFunction &func) { - if (this != &func) QMFunction::operator=(func); - return *this; -} - -/** @brief Parameter copy - * - * Returns a new orbital with the same spin, occupation and rank_id as *this orbital. - */ -Orbital Orbital::paramCopy() const { - return Orbital(this->spin(), this->occ(), this->rankID()); -} +// Orbital::Orbital(const mrcpp::CompFunction<3> &orb) +// : mrcpp::CompFunction<3>(orb) {} +Orbital::Orbital(const mrcpp::CompFunction<3> &orb) + : mrcpp::CompFunction<3>(orb) {} /** @brief Complex conjugation * * Returns a new orbital which is a shallow copy of *this orbital, with a flipped * conjugate parameter. Pointer ownership is not transferred, so *this and the output - * orbital points to the same MW representations of the real and imaginary parts, + * orbital points to the same MW representations of the function tree, * however, they interpret the imaginary part with opposite sign. */ Orbital Orbital::dagger() const { Orbital out(*this); // Shallow copy - out.conj = not this->conjugate(); + out.func_ptr->conj = not this->conjugate(); return out; // Return shallow copy } @@ -121,34 +109,8 @@ Orbital Orbital::dagger() const { * and imaginary ("phi_0_im.tree") parts. */ void Orbital::saveOrbital(const std::string &file) { - // writing meta data - std::stringstream metafile; - metafile << file << ".meta"; - - // this flushes tree sizes - FunctionData &func_data = getFunctionData(); - OrbitalData &orb_data = getOrbitalData(); - - std::fstream f; - f.open(metafile.str(), std::ios::out | std::ios::binary); - if (not f.is_open()) MSG_ERROR("Unable to open file"); - f.write((char *)&func_data, sizeof(FunctionData)); - f.write((char *)&orb_data, sizeof(OrbitalData)); - f.close(); - - // writing real part - if (hasReal()) { - std::stringstream fname; - fname << file << "_re"; - real().saveTree(fname.str()); - } - - // writing imaginary part - if (hasImag()) { - std::stringstream fname; - fname << file << "_im"; - imag().saveTree(fname.str()); - } + if (isreal()) CompD[0]->saveTree(file); + if (iscomplex()) CompC[0]->saveTree(file); } /** @brief Read orbital from disk @@ -160,54 +122,8 @@ void Orbital::saveOrbital(const std::string &file) { * and imaginary ("phi_0_im.tree") parts. */ void Orbital::loadOrbital(const std::string &file) { - if (hasReal()) MSG_ERROR("Orbital not empty"); - if (hasImag()) MSG_ERROR("Orbital not empty"); - - // reading meta data - std::stringstream fmeta; - fmeta << file << ".meta"; - - // this flushes tree sizes - FunctionData &func_data = getFunctionData(); - OrbitalData &orb_data = getOrbitalData(); - - std::fstream f; - f.open(fmeta.str(), std::ios::in | std::ios::binary); - if (f.is_open()) f.read((char *)&func_data, sizeof(FunctionData)); - if (f.is_open()) f.read((char *)&orb_data, sizeof(OrbitalData)); - f.close(); - - std::array corner{func_data.corner[0], func_data.corner[1], func_data.corner[2]}; - std::array boxes{func_data.boxes[0], func_data.boxes[1], func_data.boxes[2]}; - mrcpp::BoundingBox<3> world(func_data.scale, corner, boxes); - - mrcpp::MultiResolutionAnalysis<3> *mra = nullptr; - if (func_data.type == mrcpp::Interpol) { - mrcpp::InterpolatingBasis basis(func_data.order); - mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, func_data.depth); - } else if (func_data.type == mrcpp::Legendre) { - mrcpp::LegendreBasis basis(func_data.order); - mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, func_data.depth); - } else { - MSG_ABORT("Invalid basis type!"); - } - - // reading real part - if (func_data.real_size > 0) { - std::stringstream fname; - fname << file << "_re"; - alloc(NUMBER::Real, mra); - real().loadTree(fname.str()); - } - - // reading imaginary part - if (func_data.imag_size > 0) { - std::stringstream fname; - fname << file << "_im"; - alloc(NUMBER::Imag, mra); - imag().loadTree(fname.str()); - } - delete mra; + if (isreal()) CompD[0]->loadTree(file); + if (iscomplex()) CompC[0]->loadTree(file); } /** @brief Returns a character representing the spin (a/b/p) */ diff --git a/src/qmfunctions/Orbital.h b/src/qmfunctions/Orbital.h index 99a770441..b766ffec8 100644 --- a/src/qmfunctions/Orbital.h +++ b/src/qmfunctions/Orbital.h @@ -28,11 +28,13 @@ #include "MRCPP/MWFunctions" #include "MRCPP/Parallel" +#include "mrchem.h" + /** @class Orbital * * @brief General complex-valued function with spin * - * Inherits the general features of a complex function from mrcpp::ComplexFunction which + * Inherits the general features of a complex function from mrcpp::CompFunction<3> which * means separate MW function representations for the real and imaginary parts. * Note that there are several options for copying/assignment: the proper copy * constructor and assignment operator are *shallow* copies, which means that @@ -48,7 +50,49 @@ namespace mrchem { -using Orbital = mrcpp::ComplexFunction; -using OrbitalVector = mrcpp::MPI_FuncVector; +// Note: cannot only define "getSpin()", because sometime we only have a CompFunction, not an Orbital +#define spin() func_ptr->data.n1[0] +#define occ() func_ptr->data.d1[0] +class Orbital : public mrcpp::CompFunction<3> { +public: + Orbital() = default; + Orbital(SPIN::type spin); + Orbital(const Orbital &orb); + Orbital(const mrcpp::CompFunction<3> &orb); + Orbital(int spin, double occ, int rank = -1); + Orbital dagger() const; + + char printSpin() const; + void setSpin(int spin) { this->func_ptr->data.n1[0] = spin; } + void saveOrbital(const std::string &file); + void loadOrbital(const std::string &file); +}; + +// All MPI processes have a vector of full length, but +// only "my_func" are fully defined. +// The others orbitals (not my_func) have only basic data (spin etc) but no trees defined. +// Vector of orbitals where all orbitals are defined for all MPI, should not have typoe +// OrbitalVectors, but directly vector. +class OrbitalVector : public mrcpp::CompFunctionVector { +public: + explicit OrbitalVector(int N = 0) + : mrcpp::CompFunctionVector(N) {} + void push_back(Orbital orb) { + mrcpp::CompFunction<3> &compfunc = orb; + compfunc.func_ptr->rank = size(); + mrcpp::CompFunctionVector *compfuncvec = this; + compfuncvec->push_back(compfunc); // we must push in the vector, not into the OrbitalVector! + } + // Overloaded operator[] to return an Orbital element + // for read (returns lvalue) + Orbital operator[](int i) const { + // Create a temporary copy of the base class element to avoid discarding qualifiers + mrcpp::CompFunction<3> func = mrcpp::CompFunctionVector::operator[](i); + return Orbital(func); + } + // Non-const version of operator[] to allow modification of elements + // for write (returns rvalue). Cannot return an Orbital + mrcpp::CompFunction<3> &operator[](int i) { return mrcpp::CompFunctionVector::operator[](i); } +}; } // namespace mrchem diff --git a/src/qmfunctions/OrbitalIterator.cpp b/src/qmfunctions/OrbitalIterator.cpp deleted file mode 100644 index c91b3834a..000000000 --- a/src/qmfunctions/OrbitalIterator.cpp +++ /dev/null @@ -1,244 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#include "MRCPP/Parallel" -#include "MRCPP/Printer" - -#include "Orbital.h" -#include "OrbitalIterator.h" - -namespace mrchem { - -OrbitalIterator::OrbitalIterator(OrbitalVector &Phi, bool sym) - : symmetric(sym) - , iter(0) - , received_counter(0) - , sent_counter(0) - , orbitals(&Phi) { - // Find and save the orbitals each rank owns - int my_mpi_rank = mrcpp::mpi::wrk_rank; - for (int impi = 0; impi < mrcpp::mpi::wrk_size; impi++) { - std::vector orb_ix; - for (int i = 0; i < this->orbitals->size(); i++) { - Orbital &phi_i = (*this->orbitals)[i]; - int phi_rank = phi_i.getRank(); - if (mrcpp::mpi::my_orb(i)) orb_ix.push_back(i); - // if (impi == my_mpi_rank and phi_rank < 0) orb_ix.push_back(i); - } - this->orb_ix_map.push_back(orb_ix); - } -} - -// Receive all the orbitals, for non symmetric treatment -// Receive half of the orbitals, for symmetric treatment -// Send own orbitals to half of the MPI, for symmetric treatment -// The algorithm ensures that at each iteration, each MPI is communicating -// with only one other MPI. This ensures good communication parallelism. -// NB: iter counts the number of MPI looped over: -// there may be several calls to "next" for the same iter in case max_recv<0, -// or double iterations for symmetric treatment. -bool OrbitalIterator::next(int max_recv) { - mrcpp::mpi::free_foreign(*this->orbitals); // delete foreign orbitals - // NB: for now we completely delete orbitals at each iteration. Could reuse the memory in next iteration. - this->received_orbital_index.clear(); - this->received_orbitals.clear(); - this->sent_orbital_index.clear(); - this->sent_orbital_mpirank.clear(); - this->rcv_step.clear(); - - if (this->iter >= mrcpp::mpi::wrk_size) { - // We have talked to all MPIs -> return - this->iter = 0; - return false; - } - - // We communicate with one MPI per iteration: - // - Symmetric: do two iterations, send in one step receive in the other - // - send ALL my orbitals to other_rank (or max_recv if set) - // - receive ALL orbitals owned by other_rank (or max_recv if set) - // - other_rank increases by one for each iteration, modulo size - // Each MPI pair will be treated exactly once at the end of the iteration process - - int my_rank = mrcpp::mpi::wrk_rank; - int max_rank = mrcpp::mpi::wrk_size; - int received = 0; // number of new received orbitals this call - int sent = 0; // number of new sent orbitals this call - int maxget = max_recv; // max number of orbitals to receive - if (maxget < 0) maxget = this->orbitals->size(); // unlimited - - int nstep = 1; // send and receive in the same iteration - if (this->symmetric) nstep = 2; // one iteration is receive, one iteration is send - - for (int step = 0; step < nstep; step++) { - if (this->iter >= mrcpp::mpi::wrk_size) break; // last iteration is completed - - bool IamReceiver = true; // default, both send and receive - bool IamSender = true; // default, both send and receive - - // Figure out which MPI to talk to - int other_rank = (max_rank + this->iter - my_rank) % max_rank; - // note: my_rank= (max_rank + this->iter - other_rank)%max_rank - - int send_size = this->orb_ix_map[my_rank].size(); - int recv_size = this->orb_ix_map[other_rank].size(); - - if (other_rank == my_rank) { - // We receive from ourself - IamSender = false; // sending data is "for free" - for (int i = this->received_counter; i < send_size and received < maxget; i++) { - int orb_ix = this->orb_ix_map[my_rank][i]; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - this->rcv_step.push_back(step); - this->received_orbital_index.push_back(orb_ix); - this->received_orbitals.push_back(phi_i); - this->received_counter++; - received++; - } - } else { - if (this->symmetric) { - // Either send or receive - // Figure out which one will send and receive - //(my_rank + other_rank )%2 flips each time other_rank changes by one - //(my_rank < other_rank) ensures that my_rank and other_rank are opposite - // my_rank = other_rank must correspond to a receive (since it implicitely means extra work later on) - // NB: must take care that if at one step other_rank == my_rank, the other step must not be a receive!! - // not trivial - if ((my_rank + other_rank + (my_rank > other_rank)) % 2) { - IamReceiver = false; - } else { - IamSender = false; - } - } - - // highest mpi rank send first receive after, the other does the opposite - if (my_rank > other_rank) { - // send - for (int i = this->sent_counter; i < send_size and IamSender and sent < maxget; i++) { - int tag = this->orbitals->size() * this->iter + i; - int orb_ix = this->orb_ix_map[my_rank][i]; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - mrcpp::mpi::send_function(phi_i, other_rank, tag); - this->sent_orbital_index.push_back(orb_ix); - this->sent_orbital_mpirank.push_back(other_rank); - this->sent_counter++; // total to other_rank - sent++; // this call - } - // receive - for (int i = this->received_counter; i < recv_size and IamReceiver and received < maxget; i++) { - int tag = this->orbitals->size() * this->iter + i; - int orb_ix = this->orb_ix_map[other_rank][i]; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - mrcpp::mpi::recv_function(phi_i, other_rank, tag); - this->received_orbital_index.push_back(orb_ix); - this->received_orbitals.push_back(phi_i); - this->rcv_step.push_back(step); - this->received_counter++; // total from other_rank - received++; // this call - } - } else { - // my_rank < other_rank -> receive first, send after receive - for (int i = this->received_counter; i < recv_size and IamReceiver and received < maxget; i++) { - int tag = this->orbitals->size() * this->iter + i; - int orb_ix = this->orb_ix_map[other_rank][i]; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - mrcpp::mpi::recv_function(phi_i, other_rank, tag); - this->received_orbital_index.push_back(orb_ix); - this->received_orbitals.push_back(phi_i); - this->rcv_step.push_back(step); - this->received_counter++; // total from other_rank - received++; // this call - } - // send - for (int i = this->sent_counter; i < send_size and IamSender and sent < maxget; i++) { - int tag = this->orbitals->size() * this->iter + i; - int orb_ix = this->orb_ix_map[my_rank][i]; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - mrcpp::mpi::send_function(phi_i, other_rank, tag); - this->sent_orbital_index.push_back(orb_ix); - this->sent_orbital_mpirank.push_back(other_rank); - this->sent_counter++; // total to other_rank - sent++; // this call - } - } - } - - if ((this->sent_counter >= send_size or not IamSender) and (this->received_counter >= recv_size or not IamReceiver)) { - // all orbitals to be processed during this iteration are ready. Start next iteration - this->sent_counter = 0; - this->received_counter = 0; - this->iter++; - if (this->iter % 2 == 0) break; // must always exit after odd iterations in order to finish duties outside - } - } - return true; -} - -// Receive all the orbitals from Bank -bool OrbitalIterator::bank_next(int max_recv) { - mrcpp::mpi::free_foreign(*this->orbitals); // delete foreign orbitals - // NB: for now we completely delete orbitals at each iteration. Could reuse the memory in next iteration. - this->received_orbital_index.clear(); - this->received_orbitals.clear(); - this->rcv_step.clear(); - - if (this->iter >= this->orbitals->size()) { - // We have received all orbitals -> return - this->iter = 0; - return false; - } - - int my_rank = mrcpp::mpi::wrk_rank; - int max_rank = mrcpp::mpi::wrk_size; - int received = 0; // number of new received orbitals this call - int recv_size = 1; // number of orbitals to receive per iteration - - if (this->iter == 0) { - // send all my orbitals to bank - for (int i = 0; i < this->orbitals->size(); i++) { - Orbital &phi_i = (*this->orbitals)[i]; - if (not mrcpp::mpi::my_orb(i)) continue; - orbBank.put_func(i, phi_i); - } - } - - // receive - for (int i = 0; i < recv_size; i++) { - int tag = i; - int orb_ix = this->received_counter; - Orbital &phi_i = (*this->orbitals)[orb_ix]; - orbBank.get_func(orb_ix, phi_i); - this->received_orbital_index.push_back(orb_ix); - this->received_orbitals.push_back(phi_i); - this->received_counter++; // total - received++; // this call - } - - // all orbitals to be processed during this iteration are ready. Start next iteration - this->iter++; - - return true; -} - -} // namespace mrchem diff --git a/src/qmfunctions/OrbitalIterator.h b/src/qmfunctions/OrbitalIterator.h deleted file mode 100644 index f40559823..000000000 --- a/src/qmfunctions/OrbitalIterator.h +++ /dev/null @@ -1,63 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#pragma once - -#include "orbital_utils.h" - -namespace mrchem { - -class OrbitalIterator final { -public: - OrbitalIterator(OrbitalVector &Phi, bool sym = false); - - mrcpp::BankAccount orbBank; - bool next(int max_recv = -1); - bool bank_next(int max_recv = 1); - - int idx(int i) const { return (this->received_orbital_index)[i]; } - Orbital &orbital(int i) { return (this->received_orbitals)[i]; } - - int get_size() const { return this->received_orbitals.size(); } - int get_idx_sent(int i) const { return (this->sent_orbital_index)[i]; } - int get_rank_sent(int i) const { return (this->sent_orbital_mpirank)[i]; } - int get_step(int i) const { return (this->rcv_step)[i]; } - int get_sent_size() const { return this->sent_orbital_index.size(); } - -protected: - const bool symmetric; - int iter; - int received_counter; // number of orbitals fetched during this iteration - int sent_counter; // number of orbitals sent during this iteration - OrbitalVector *orbitals; - OrbitalVector received_orbitals; - std::vector received_orbital_index; // index of the orbitals received - std::vector sent_orbital_index; // indices of the orbitals sent out - std::vector sent_orbital_mpirank; // mpi rank (=rank) of the orbitals sent out - std::vector rcv_step; // for symmetric treatment: if the send was at step=0 or 1 - std::vector> orb_ix_map; // indices in the original orbital vector for each MPI -}; - -} // namespace mrchem diff --git a/src/qmfunctions/QMFunction.cpp b/src/qmfunctions/QMFunction.cpp deleted file mode 100644 index 2bb81d0f6..000000000 --- a/src/qmfunctions/QMFunction.cpp +++ /dev/null @@ -1,286 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#include "MRCPP/Parallel" -#include "MRCPP/Printer" - -#include "QMFunction.h" -#include "parallel.h" -#include "qmfunctions/qmfunction_utils.h" - -namespace mrchem { -extern mrcpp::MultiResolutionAnalysis<3> *MRA; // Global MRA - -QMFunction::QMFunction(bool share) - : func_ptr(std::make_shared(share)) {} - -QMFunction::QMFunction(const QMFunction &func) - : conj(func.conj) - , func_ptr(func.func_ptr) {} - -QMFunction &QMFunction::operator=(const QMFunction &func) { - if (this != &func) { - this->conj = func.conj; - this->func_ptr = func.func_ptr; - } - return *this; -} - -QMFunction QMFunction::dagger() { - QMFunction out(*this); - out.conj = not(this->conj); - return out; -} - -void QMFunction::setReal(mrcpp::FunctionTree<3> *tree) { - if (isShared()) MSG_ABORT("Cannot set in shared function"); - this->func_ptr->re = tree; -} - -void QMFunction::setImag(mrcpp::FunctionTree<3> *tree) { - if (isShared()) MSG_ABORT("Cannot set in shared function"); - this->func_ptr->im = tree; -} - -void QMFunction::alloc(int type, mrcpp::MultiResolutionAnalysis<3> *mra) { - if (mra == nullptr) MSG_ABORT("Invalid argument"); - if (type == NUMBER::Real or type == NUMBER::Total) { - if (hasReal()) MSG_ABORT("Real part already allocated"); - this->func_ptr->re = new mrcpp::FunctionTree<3>(*mra, this->func_ptr->shared_mem_re); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (hasImag()) MSG_ABORT("Imaginary part already allocated"); - this->func_ptr->im = new mrcpp::FunctionTree<3>(*mra, this->func_ptr->shared_mem_im); - } -} - -void QMFunction::free(int type) { - if (type == NUMBER::Real or type == NUMBER::Total) { - if (hasReal()) delete this->func_ptr->re; - this->func_ptr->re = nullptr; - if (this->func_ptr->shared_mem_re) this->func_ptr->shared_mem_re->clear(); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (hasImag()) delete this->func_ptr->im; - this->func_ptr->im = nullptr; - if (this->func_ptr->shared_mem_im) this->func_ptr->shared_mem_im->clear(); - } -} - -/** @brief Returns the orbital meta data - * - * Tree sizes (nChunks) are flushed before return. - */ -FunctionData &QMFunction::getFunctionData() { - this->func_ptr->flushFuncData(); - return this->func_ptr->func_data; -} - -int QMFunction::getSizeNodes(int type) const { - int size_mb = 0; // Memory size in kB - if (type == NUMBER::Real or type == NUMBER::Total) { - if (hasReal()) size_mb += real().getSizeNodes(); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (hasImag()) size_mb += imag().getSizeNodes(); - } - return size_mb; -} - -int QMFunction::getNNodes(int type) const { - int nNodes = 0; - if (type == NUMBER::Real or type == NUMBER::Total) { - if (hasReal()) nNodes += real().getNNodes(); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (hasImag()) nNodes += imag().getNNodes(); - } - return nNodes; -} - -int QMFunction::crop(double prec) { - if (prec < 0.0) return 0; - bool need_to_crop = not(isShared()) or mpi::share_master(); - int nChunksremoved = 0; - if (need_to_crop) { - if (hasReal()) nChunksremoved = real().crop(prec, 1.0, false); - if (hasImag()) nChunksremoved += imag().crop(prec, 1.0, false); - } - mpi::share_function(*this, 0, 7744, mpi::comm_share); - return nChunksremoved; -} - -ComplexDouble QMFunction::integrate() const { - double int_r = 0.0; - double int_i = 0.0; - if (hasReal()) int_r = real().integrate(); - if (hasImag()) int_i = imag().integrate(); - return ComplexDouble(int_r, int_i); -} - -/** @brief Returns the norm of the orbital */ -double QMFunction::norm() const { - double norm = squaredNorm(); - if (norm > 0.0) norm = std::sqrt(norm); - return norm; -} - -/** @brief Returns the squared norm of the orbital */ -double QMFunction::squaredNorm() const { - double sq_r = -1.0; - double sq_i = -1.0; - if (hasReal()) sq_r = real().getSquareNorm(); - if (hasImag()) sq_i = imag().getSquareNorm(); - - double sq_norm = 0.0; - if (sq_r < 0.0 and sq_i < 0.0) { - sq_norm = -1.0; - } else { - if (sq_r >= 0.0) sq_norm += sq_r; - if (sq_i >= 0.0) sq_norm += sq_i; - } - return sq_norm; -} - -/** @brief In place addition. - * - * Output is extended to union grid. - * - */ -void QMFunction::add(ComplexDouble c, QMFunction inp) { - double thrs = mrcpp::MachineZero; - bool cHasReal = (std::abs(c.real()) > thrs); - bool cHasImag = (std::abs(c.imag()) > thrs); - bool outNeedsReal = (cHasReal and inp.hasReal()) or (cHasImag and inp.hasImag()); - bool outNeedsImag = (cHasReal and inp.hasImag()) or (cHasImag and inp.hasReal()); - - QMFunction &out = *this; - bool clearReal(false), clearImag(false); - if (outNeedsReal and not(out.hasReal())) { - out.alloc(NUMBER::Real); - clearReal = true; - } - - if (outNeedsImag and not(out.hasImag())) { - out.alloc(NUMBER::Imag); - clearImag = true; - } - - bool need_to_add = not(out.isShared()) or mpi::share_master(); - if (need_to_add) { - if (clearReal) out.real().setZero(); - if (clearImag) out.imag().setZero(); - if (cHasReal and inp.hasReal()) { - while (mrcpp::refine_grid(out.real(), inp.real())) {} - out.real().add(c.real(), inp.real()); - } - if (cHasReal and inp.hasImag()) { - double conj = (inp.conjugate()) ? -1.0 : 1.0; - while (mrcpp::refine_grid(out.imag(), inp.imag())) {} - out.imag().add(conj * c.real(), inp.imag()); - } - if (cHasImag and inp.hasReal()) { - while (mrcpp::refine_grid(out.imag(), inp.real())) {} - out.imag().add(c.imag(), inp.real()); - } - if (cHasImag and inp.hasImag()) { - double conj = (inp.conjugate()) ? -1.0 : 1.0; - while (mrcpp::refine_grid(out.real(), inp.imag())) {} - out.real().add(-1.0 * conj * c.imag(), inp.imag()); - } - } - mpi::share_function(out, 0, 9911, mpi::comm_share); -} - -/** @brief In place addition of absolute values. - * - * Output is extended to union grid. - * - */ -void QMFunction::absadd(ComplexDouble c, QMFunction inp) { - double thrs = mrcpp::MachineZero; - bool cHasReal = (std::abs(c.real()) > thrs); - bool cHasImag = (std::abs(c.imag()) > thrs); - bool outNeedsReal = (cHasReal and inp.hasReal()) or (cHasImag and inp.hasImag()); - bool outNeedsImag = (cHasReal and inp.hasImag()) or (cHasImag and inp.hasReal()); - - QMFunction &out = *this; - bool clearReal(false), clearImag(false); - if (outNeedsReal and not(out.hasReal())) { - out.alloc(NUMBER::Real); - clearReal = true; - } - - if (outNeedsImag and not(out.hasImag())) { - out.alloc(NUMBER::Imag); - clearImag = true; - } - - bool need_to_add = not(out.isShared()) or mpi::share_master(); - if (need_to_add) { - if (clearReal) out.real().setZero(); - if (clearImag) out.imag().setZero(); - if (cHasReal and inp.hasReal()) { - while (mrcpp::refine_grid(out.real(), inp.real())) {} - out.real().absadd(c.real(), inp.real()); - } - if (cHasReal and inp.hasImag()) { - double conj = (inp.conjugate()) ? -1.0 : 1.0; - while (mrcpp::refine_grid(out.imag(), inp.imag())) {} - out.imag().absadd(conj * c.real(), inp.imag()); - } - if (cHasImag and inp.hasReal()) { - while (mrcpp::refine_grid(out.imag(), inp.real())) {} - out.imag().absadd(c.imag(), inp.real()); - } - if (cHasImag and inp.hasImag()) { - double conj = (inp.conjugate()) ? -1.0 : 1.0; - while (mrcpp::refine_grid(out.real(), inp.imag())) {} - out.real().absadd(-1.0 * conj * c.imag(), inp.imag()); - } - } - mpi::share_function(out, 0, 9912, mpi::comm_share); -} - -/** @brief In place multiply with real scalar. Fully in-place.*/ -void QMFunction::rescale(double c) { - bool need_to_rescale = not(isShared()) or mpi::share_master(); - if (need_to_rescale) { - if (hasReal()) real().rescale(c); - if (hasImag()) imag().rescale(c); - } - mpi::share_function(*this, 0, 5543, mpi::comm_share); -} - -/** @brief In place multiply with complex scalar. Involves a deep copy.*/ -void QMFunction::rescale(ComplexDouble c) { - QMFunction &out = *this; - QMFunction tmp(isShared()); - qmfunction::deep_copy(tmp, out); - out.free(NUMBER::Total); - out.add(c, tmp); -} - -} // namespace mrchem diff --git a/src/qmfunctions/QMFunction.h b/src/qmfunctions/QMFunction.h deleted file mode 100644 index a49b7fbf7..000000000 --- a/src/qmfunctions/QMFunction.h +++ /dev/null @@ -1,82 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#pragma once - -#include - -#include "ComplexFunction.h" -#include "qmfunction_fwd.h" - -namespace mrchem { - -class QMFunction { -public: - explicit QMFunction(bool share = false); - QMFunction(const QMFunction &func); - QMFunction &operator=(const QMFunction &func); - QMFunction dagger(); - virtual ~QMFunction() = default; - - void alloc(int type, mrcpp::MultiResolutionAnalysis<3> *mra = MRA); - void free(int type); - - bool isShared() const { return this->func_ptr->func_data.is_shared; } - bool hasReal() const { return (this->func_ptr->re == nullptr) ? false : true; } - bool hasImag() const { return (this->func_ptr->im == nullptr) ? false : true; } - - int getSizeNodes(int type) const; - int getNNodes(int type) const; - - FunctionData &getFunctionData(); - - void setReal(mrcpp::FunctionTree<3> *tree); - void setImag(mrcpp::FunctionTree<3> *tree); - - mrcpp::FunctionTree<3> &real() { return *this->func_ptr->re; } - mrcpp::FunctionTree<3> &imag() { return *this->func_ptr->im; } - - const mrcpp::FunctionTree<3> &real() const { return *this->func_ptr->re; } - const mrcpp::FunctionTree<3> &imag() const { return *this->func_ptr->im; } - - void release() { this->func_ptr.reset(); } - bool conjugate() const { return this->conj; } - - double norm() const; - double squaredNorm() const; - ComplexDouble integrate() const; - - int crop(double prec); - void rescale(double c); - void rescale(ComplexDouble c); - void add(ComplexDouble c, QMFunction inp); - void absadd(ComplexDouble c, QMFunction inp); - -protected: - bool conj{false}; - std::shared_ptr func_ptr; -}; - -} // namespace mrchem diff --git a/src/qmfunctions/density_utils.cpp b/src/qmfunctions/density_utils.cpp index 543ee96e2..9dc5944c5 100644 --- a/src/qmfunctions/density_utils.cpp +++ b/src/qmfunctions/density_utils.cpp @@ -1,4 +1,4 @@ - /* +/* * MRChem, a numerical real-space code for molecular electronic structure * calculations within the self-consistent field (SCF) approximations of quantum * chemistry (Hartree-Fock and Density Functional Theory). @@ -24,10 +24,10 @@ */ #include "MRCPP/Gaussians" +#include "MRCPP/MWFunctions" +#include "MRCPP/Parallel" #include "MRCPP/Printer" #include "MRCPP/Timer" -#include "MRCPP/Parallel" -#include "MRCPP/MWFunctions" #include "Density.h" #include "Orbital.h" @@ -51,12 +51,27 @@ namespace density { Density compute(double prec, Orbital phi, DensityType spin); void compute_local_X(double prec, Density &rho, OrbitalVector &Phi, OrbitalVector &X, DensityType spin); void compute_local_XY(double prec, Density &rho, OrbitalVector &Phi, OrbitalVector &X, OrbitalVector &Y, DensityType spin); -double compute_occupation(Orbital &phi, DensityType dens_spin); +double compute_occupation(const Orbital &phi, DensityType dens_spin); } // namespace density +double density::compute_occupation(const Orbital &phi, DensityType dens_spin) { + double occ_a(0.0), occ_b(0.0), occ_p(0.0); + if (phi.spin() == SPIN::Alpha) occ_a = static_cast(phi.occ()); + if (phi.spin() == SPIN::Beta) occ_b = static_cast(phi.occ()); + if (phi.spin() == SPIN::Paired) occ_p = static_cast(phi.occ()); + + double occup(0.0); + if (dens_spin == DensityType::Total) occup = occ_a + occ_b + occ_p; + if (dens_spin == DensityType::Alpha) occup = occ_a + 0.5 * occ_p; + if (dens_spin == DensityType::Beta) occup = occ_b + 0.5 * occ_p; + if (dens_spin == DensityType::Spin) occup = occ_a - occ_b; + + return occup; +} + /** @brief Compute density as the square of an orbital * - * This routine is similar to mrcpp::cplxfunc::multiply_real(), but it uses + * This routine is similar to mrcpp::multiply_real(), but it uses * mrcpp::square(phi) instead of mrcpp::multiply(phi, phi), which makes it * slightly faster. * @@ -64,30 +79,9 @@ double compute_occupation(Orbital &phi, DensityType dens_spin); Density density::compute(double prec, Orbital phi, DensityType spin) { double occ = density::compute_occupation(phi, spin); if (std::abs(occ) < mrcpp::MachineZero) return Density(false); - Density rho(false); - FunctionTreeVector<3> sum_vec; - if (phi.hasReal()) { - auto *real_2 = new FunctionTree<3>(*MRA); - mrcpp::copy_grid(*real_2, phi.real()); - mrcpp::square(prec, *real_2, phi.real()); - sum_vec.push_back(std::make_tuple(occ, real_2)); - } - if (phi.hasImag()) { - auto *imag_2 = new FunctionTree<3>(*MRA); - mrcpp::copy_grid(*imag_2, phi.imag()); - mrcpp::square(prec, *imag_2, phi.imag()); - sum_vec.push_back(std::make_tuple(occ, imag_2)); - } - - rho.alloc(NUMBER::Real); - if (sum_vec.size() > 0) { - mrcpp::build_grid(rho.real(), sum_vec); - mrcpp::add(-1.0, rho.real(), sum_vec, 0); - mrcpp::clear(sum_vec, true); - } else { - rho.real().setZero(); - } + mrcpp::copy_grid(rho, phi); + mrcpp::multiply(prec, rho, occ, phi, phi, -1, false, false, true); // the last "true" means use complex conjugate of the first phi return rho; } @@ -99,13 +93,11 @@ Density density::compute(double prec, Orbital phi, DensityType spin) { * */ void density::compute(double prec, Density &rho, OrbitalVector &Phi, DensityType spin) { - int N_el = orbital::get_electron_number(Phi); double rel_prec = prec; // prec for rho_i = |phi_i|^2 - double abs_prec = prec / N_el; // prec for rho = sum_i rho_i Density rho_loc(false); density::compute_local(rel_prec, rho_loc, Phi, spin); - density::allreduce_density(abs_prec, rho, rho_loc); + density::allreduce_density(rho, rho_loc); } /** @brief Compute transition density as rho = sum_i |x_i> &dens_exp) { - if (not rho.hasReal()) rho.alloc(NUMBER::Real); + if (not rho.hasReal()) rho.alloc(1); mrcpp::build_grid(rho.real(), dens_exp); mrcpp::project(prec, rho.real(), dens_exp); } -double density::compute_occupation(Orbital &phi, DensityType dens_spin) { - double occ_a(0.0), occ_b(0.0), occ_p(0.0); - if (phi.spin() == SPIN::Alpha) occ_a = (double)phi.occ(); - if (phi.spin() == SPIN::Beta) occ_b = (double)phi.occ(); - if (phi.spin() == SPIN::Paired) occ_p = (double)phi.occ(); - - double occ(0.0); - if (dens_spin == DensityType::Total) occ = occ_a + occ_b + occ_p; - if (dens_spin == DensityType::Alpha) occ = occ_a + 0.5 * occ_p; - if (dens_spin == DensityType::Beta) occ = occ_b + 0.5 * occ_p; - if (dens_spin == DensityType::Spin) occ = occ_a - occ_b; - - return occ; -} - /** @brief Add up local density contributions and broadcast * * MPI: Each rank first computes its own local density, which is then reduced * to rank = 0 and broadcasted to all ranks. * */ -void density::allreduce_density(double prec, Density &rho_tot, Density &rho_loc) { - // For numerically identical results in MPI we must first add - // up orbital contributions onto their union grid, and THEN - // crop the resulting density tree to the desired precision - double part_prec = (mrcpp::mpi::numerically_exact) ? -1.0 : prec; +void density::allreduce_density(Density &rho_tot, Density &rho_loc) { + // We do not expect the rho_loc to cancel out, therefore we keep everything (no crop) + double prec = -1.0; + // Add up local contributions into the grand master - mrcpp::mpi::reduce_function(part_prec, rho_loc, mrcpp::mpi::comm_wrk); - if (mrcpp::mpi::grand_master()) { - // If numerically exact the grid is huge at this point - if (mrcpp::mpi::numerically_exact) rho_loc.crop(prec); - } + mrcpp::mpi::reduce_function(prec, rho_loc, mrcpp::mpi::comm_wrk); - if (not rho_tot.hasReal()) rho_tot.alloc(NUMBER::Real); + if (not rho_tot.hasReal()) rho_tot.alloc(1, true); if (rho_tot.isShared()) { int tag = 2002; @@ -269,13 +241,12 @@ void density::allreduce_density(double prec, Density &rho_tot, Density &rho_loc) } else { // MPI grand master distributes to all ranks mrcpp::mpi::broadcast_function(rho_loc, mrcpp::mpi::comm_wrk); - // All MPI ranks copies the function into final memory + // All MPI ranks copies the function into final memory mrcpp::copy_grid(rho_tot.real(), rho_loc.real()); mrcpp::copy_func(rho_tot.real(), rho_loc.real()); } } - // Function to read atomic density data from a file void density::readAtomicDensity(const std::string path, Eigen::VectorXd &rGrid, Eigen::VectorXd &rhoGrid) { std::vector r, rho; diff --git a/src/qmfunctions/density_utils.h b/src/qmfunctions/density_utils.h index b177ccfac..b4f3d221b 100644 --- a/src/qmfunctions/density_utils.h +++ b/src/qmfunctions/density_utils.h @@ -25,14 +25,14 @@ #pragma once -#include "mrchem.h" -#include "Orbital.h" #include "Density.h" +#include "Orbital.h" +#include "mrchem.h" namespace mrchem { namespace density { -void allreduce_density(double prec, Density &rho_tot, Density &rho_loc); +void allreduce_density(Density &rho_tot, Density &rho_loc); void compute(double prec, Density &rho, mrcpp::GaussExp<3> &dens_exp); void compute(double prec, Density &rho, OrbitalVector &Phi, DensityType spin); void compute(double prec, Density &rho, OrbitalVector &Phi, OrbitalVector &X, OrbitalVector &Y, DensityType spin); diff --git a/src/qmfunctions/orbital_utils.cpp b/src/qmfunctions/orbital_utils.cpp index ccbf93286..a0ce0cb1d 100644 --- a/src/qmfunctions/orbital_utils.cpp +++ b/src/qmfunctions/orbital_utils.cpp @@ -35,7 +35,6 @@ #include "utils/print_utils.h" #include "Orbital.h" -#include "OrbitalIterator.h" #include "orbital_utils.h" using mrcpp::FunctionNode; @@ -54,7 +53,7 @@ ComplexMatrix calc_localization_matrix(double prec, OrbitalVector &Phi); struct OrbitalData { int rank_id; int spin; - int occ; + double occ; }; OrbitalData getOrbitalData(const Orbital &orb) { OrbitalData orb_data; @@ -69,56 +68,6 @@ OrbitalData getOrbitalData(const Orbital &orb) { * Orbital related standalone functions * ****************************************/ -/** @brief Compute = int bra^\dag(r) * ket(r) dr. - * - * Notice that the - * - * MPI: dot product is computed by the ket owner and the corresponding - * bra is communicated. The resulting vector is allreduced, and - * the foreign bra's are cleared. - * - */ -ComplexVector orbital::dot(OrbitalVector &Bra, OrbitalVector &Ket) { - if (Bra.size() != Ket.size()) MSG_ABORT("Size mismatch"); - - int N = Bra.size(); - ComplexVector result = ComplexVector::Zero(N); - for (int i = 0; i < N; i++) { - // The bra is sent to the owner of the ket - if (mrcpp::mpi::my_orb(Bra[i]) != mrcpp::mpi::my_orb(Ket[i])) { - int tag = 8765 + i; - int src = (Bra[i].getRank()) % mrcpp::mpi::wrk_size; - int dst = (Ket[i].getRank()) % mrcpp::mpi::wrk_size; - if (mrcpp::mpi::my_orb(Bra[i])) mrcpp::mpi::send_function(Bra[i], dst, tag, mrcpp::mpi::comm_wrk); - if (mrcpp::mpi::my_orb(Ket[i])) mrcpp::mpi::recv_function(Bra[i], src, tag, mrcpp::mpi::comm_wrk); - } - result[i] = orbital::dot(Bra[i], Ket[i]); - if (not mrcpp::mpi::my_orb(Bra[i])) Bra[i].free(NUMBER::Total); - } - mrcpp::mpi::allreduce_vector(result, mrcpp::mpi::comm_wrk); - return result; -} - -/** @brief Compute = int |bra^\dag(r)| * |ket(r)| dr. - * - */ -ComplexDouble orbital::node_norm_dot(Orbital bra, Orbital ket, bool exact) { - if ((bra.spin() == SPIN::Alpha) and (ket.spin() == SPIN::Beta)) return 0.0; - if ((bra.spin() == SPIN::Beta) and (ket.spin() == SPIN::Alpha)) return 0.0; - return mrcpp::cplxfunc::node_norm_dot(bra, ket, exact); -} - /** @brief Compare spin and occupation of two orbitals * * Returns true if orbital parameters are the same. @@ -197,20 +146,24 @@ bool orbital::compare(const OrbitalVector &Phi_a, const OrbitalVector &Phi_b) { } for (auto &phi_a : Phi_a) { + if (not mrcpp::mpi::my_func(phi_a)) continue; const mrcpp::MultiResolutionAnalysis<3> *mra_a{nullptr}; - if (phi_a.hasReal()) mra_a = &phi_a.real().getMRA(); - if (phi_a.hasImag()) mra_a = &phi_a.imag().getMRA(); + if (phi_a.isreal()) mra_a = &phi_a.CompD[0]->getMRA(); + if (phi_a.iscomplex()) mra_a = &phi_a.CompC[0]->getMRA(); if (mra_a == nullptr) continue; for (auto &phi_b : Phi_b) { + if (not mrcpp::mpi::my_func(phi_b)) continue; const mrcpp::MultiResolutionAnalysis<3> *mra_b{nullptr}; - if (phi_b.hasReal()) mra_b = &phi_a.real().getMRA(); - if (phi_b.hasImag()) mra_b = &phi_a.imag().getMRA(); + if (phi_b.isreal() and phi_b.CompD[0] == nullptr) continue; + if (phi_b.isreal()) mra_b = &phi_b.CompD[0]->getMRA(); + if (phi_b.iscomplex() and phi_b.CompC[0] == nullptr) continue; + if (phi_b.iscomplex()) mra_b = &phi_b.CompC[0]->getMRA(); if (mra_b == nullptr) continue; if (*mra_a != *mra_b) { MSG_WARN("Different MRA"); comp = false; } - } + } } return comp; } @@ -225,8 +178,8 @@ OrbitalVector orbital::add(ComplexDouble a, OrbitalVector &Phi_a, ComplexDouble OrbitalVector out = orbital::param_copy(Phi_a); for (int i = 0; i < Phi_a.size(); i++) { - if (mrcpp::mpi::my_orb(Phi_a[i]) != mrcpp::mpi::my_orb(Phi_b[i])) MSG_ABORT("MPI rank mismatch"); - mrcpp::cplxfunc::add(out[i], a, Phi_a[i], b, Phi_b[i], prec); + if (mrcpp::mpi::my_func(Phi_a[i]) != mrcpp::mpi::my_func(Phi_b[i])) MSG_ABORT("MPI rank mismatch"); + mrcpp::add(out[i], a, Phi_a[i], b, Phi_b[i], prec); } return out; } @@ -243,66 +196,40 @@ OrbitalVector orbital::rotate(OrbitalVector &Phi, const ComplexMatrix &U, double // The principle of this routine is that nodes are rotated one by one using matrix multiplication. // The routine does avoid when possible to move data, but uses pointers and indices manipulation. // MPI version does not use OMP yet, Serial version uses OMP - OrbitalVector Psi = orbital::deep_copy(Phi); - mrcpp::mpifuncvec::rotate(Psi, U, prec); + mrcpp::rotate(Psi, U, prec); return Psi; } -/** @brief Save all nodes in bank; identify them using serialIx from refTree - * shift is a shift applied in the id +/** @brief Deep copy that changes type from real to complex + * + * New orbitals are constructed as deep copies of the input set and type of output + * orbitals is always redefined as complex. + * Metadata of orbitals are always copied, and trees are only copied for own orbitals. + * */ -void orbital::save_nodes(OrbitalVector Phi, mrcpp::FunctionTree<3> &refTree, mrcpp::BankAccount &account) { - int sizecoeff = (1 << refTree.getDim()) * refTree.getKp1_d(); - int sizecoeffW = ((1 << refTree.getDim()) - 1) * refTree.getKp1_d(); - int max_nNodes = refTree.getNNodes(); - std::vector coeffVec; - std::vector scalefac; - std::vector indexVec; // SerialIx of the node in refOrb - std::vector parindexVec; // SerialIx of the parent node - int N = Phi.size(); - int max_ix; - for (int j = 0; j < N; j++) { - if (not mrcpp::mpi::my_orb(Phi[j])) continue; - // make vector with all coef address and their index in the union grid - if (Phi[j].hasReal()) { - Phi[j].real().makeCoeffVector(coeffVec, indexVec, parindexVec, scalefac, max_ix, refTree); - int max_n = indexVec.size(); - // send node coefs from Phi[j] to bank - // except for the root nodes, only wavelets are sent - for (int i = 0; i < max_n; i++) { - if (indexVec[i] < 0) continue; // nodes that are not in refOrb - int csize = sizecoeffW; - if (parindexVec[i] < 0) csize = sizecoeff; - account.put_nodedata(j, indexVec[i], csize, &(coeffVec[i][sizecoeff - csize])); - } - } - // Imaginary parts are considered as orbitals with an orbid shifted by N - if (Phi[j].hasImag()) { - Phi[j].imag().makeCoeffVector(coeffVec, indexVec, parindexVec, scalefac, max_ix, refTree); - int max_n = indexVec.size(); - // send node coefs from Phi[j] to bank - for (int i = 0; i < max_n; i++) { - if (indexVec[i] < 0) continue; // nodes that are not in refOrb - // NB: the identifier (indexVec[i]) must be shifted for not colliding with the nodes from the real part - int csize = sizecoeffW; - if (parindexVec[i] < 0) csize = sizecoeff; - account.put_nodedata(j + N, indexVec[i], csize, &(coeffVec[i][sizecoeff - csize])); - } - } +OrbitalVector orbital::CopyToComplex(OrbitalVector &Phi) { + OrbitalVector out; + for (auto &i : Phi) { + Orbital out_i; + mrcpp::CopyToComplex(out_i, i); + out.push_back(out_i); } + return out; } + /** @brief Deep copy * * New orbitals are constructed as deep copies of the input set. + * Metadata of orbitals are always copied, and trees are only copied for own orbitals. * */ OrbitalVector orbital::deep_copy(OrbitalVector &Phi) { OrbitalVector out; for (auto &i : Phi) { - Orbital out_i(i.spin(), i.occ(), i.getRank()); - if (mrcpp::mpi::my_orb(out_i)) mrcpp::cplxfunc::deep_copy(out_i, i); + Orbital out_i; + mrcpp::deep_copy(out_i, i); out.push_back(out_i); } return out; @@ -316,7 +243,8 @@ OrbitalVector orbital::deep_copy(OrbitalVector &Phi) { OrbitalVector orbital::param_copy(const OrbitalVector &Phi) { OrbitalVector out; for (const auto &i : Phi) { - Orbital out_i(i.spin(), i.occ(), i.getRank()); + Orbital out_i; + out_i.func_ptr->data = i.func_ptr->data; out.push_back(out_i); } return out; @@ -334,8 +262,8 @@ OrbitalVector orbital::adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b) { for (auto &phi : Phi_a) { if (phi.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) { // need to send orbital from owner to new owner - if (mrcpp::mpi::my_orb(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } - if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } } phi.setRank(out.size()); out.push_back(phi); @@ -343,8 +271,8 @@ OrbitalVector orbital::adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b) { for (auto &phi : Phi_b) { if (phi.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) { // need to send orbital from owner to new owner - if (mrcpp::mpi::my_orb(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } - if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(phi)) { mrcpp::mpi::send_function(phi, out.size() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(out.size())) { mrcpp::mpi::recv_function(phi, phi.getRank() % mrcpp::mpi::wrk_size, phi.getRank(), mrcpp::mpi::comm_wrk); } } phi.setRank(out.size()); out.push_back(phi); @@ -364,20 +292,21 @@ OrbitalVector orbital::adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b) { OrbitalVector orbital::disjoin(OrbitalVector &Phi, int spin) { OrbitalVector out; OrbitalVector tmp; - for (auto &i : Phi) { + for (auto &Phi_i : Phi) { + Orbital i(Phi_i); if (i.spin() == spin) { if (i.getRank() % mrcpp::mpi::wrk_size != out.size() % mrcpp::mpi::wrk_size) { // need to send orbital from owner to new owner - if (mrcpp::mpi::my_orb(i)) { mrcpp::mpi::send_function(i, out.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } - if (mrcpp::mpi::my_orb(out.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(i)) { mrcpp::mpi::send_function(i, out.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(out.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } } i.setRank(out.size()); out.push_back(i); } else { if (i.getRank() % mrcpp::mpi::wrk_size != tmp.size() % mrcpp::mpi::wrk_size) { // need to send orbital from owner to new owner - if (mrcpp::mpi::my_orb(i)) { mrcpp::mpi::send_function(i, tmp.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } - if (mrcpp::mpi::my_orb(tmp.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(i)) { mrcpp::mpi::send_function(i, tmp.size() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } + if (mrcpp::mpi::my_func(tmp.size())) { mrcpp::mpi::recv_function(i, i.getRank() % mrcpp::mpi::wrk_size, i.getRank(), mrcpp::mpi::comm_wrk); } } i.setRank(tmp.size()); tmp.push_back(i); @@ -400,7 +329,7 @@ OrbitalVector orbital::disjoin(OrbitalVector &Phi, int spin) { * will get an extra "_p", "_a" or "_b" suffix. Negative spin means that all * orbitals in the vector are saved, and no suffix is added. */ -void orbital::save_orbitals(OrbitalVector &Phi, const std::string &file, int spin) { +void orbital::save_orbitals(OrbitalVector &Phi, const std::string &file, int spin, int text_format) { Timer t_tot; std::string spin_str = "All"; if (spin == SPIN::Paired) spin_str = "Paired"; @@ -417,7 +346,7 @@ void orbital::save_orbitals(OrbitalVector &Phi, const std::string &file, int spi Timer t1; std::stringstream orbname; orbname << file << "_idx_" << n; - if (mrcpp::mpi::my_orb(Phi[i])) saveOrbital(orbname.str(), Phi[i]); + if (mrcpp::mpi::my_func(Phi[i])) saveOrbital(orbname.str(), Phi[i], text_format); print_utils::qmfunction(2, "'" + orbname.str() + "'", Phi[i], t1); n++; } @@ -452,7 +381,7 @@ OrbitalVector orbital::load_orbitals(const std::string &file, int n_orbs) { if (phi_i.hasReal() or phi_i.hasImag()) { Phi.push_back(phi_i); print_utils::qmfunction(2, "'" + orbname.str() + "'", phi_i, t1); - if (not mrcpp::mpi::my_orb(phi_i)) phi_i.free(NUMBER::Total); + if (not mrcpp::mpi::my_func(phi_i)) phi_i.free(); } else { break; } @@ -470,13 +399,13 @@ void orbital::normalize(Orbital phi) { void orbital::normalize(OrbitalVector &Phi) { mrcpp::mpi::free_foreign(Phi); for (auto &phi_i : Phi) - if (mrcpp::mpi::my_orb(phi_i)) orbital::normalize(phi_i); + if (mrcpp::mpi::my_func(phi_i)) orbital::normalize(phi_i); } /** @brief In place orthogonalize against inp. Private function. */ -void orbital::orthogonalize(double prec, Orbital &phi, Orbital psi) { - ComplexDouble overlap = orbital::dot(psi, phi); - double sq_norm = psi.squaredNorm(); +void orbital::orthogonalize(double prec, Orbital &&phi, Orbital psi) { + ComplexDouble overlap = mrcpp::dot(psi, phi); + double sq_norm = psi.getSquareNorm(); if (std::abs(overlap) > prec) phi.add(-1.0 * overlap / sq_norm, psi); } @@ -488,33 +417,25 @@ void orbital::orthogonalize(double prec, OrbitalVector &Phi) { int tag = 7632 * i + j; int src = (Phi[j].getRank()) % mrcpp::mpi::wrk_size; int dst = (Phi[i].getRank()) % mrcpp::mpi::wrk_size; - if (mrcpp::mpi::my_orb(Phi[i]) and mrcpp::mpi::my_orb(Phi[j])) { - orbital::orthogonalize(prec / Phi.size(), Phi[i], Phi[j]); + if (mrcpp::mpi::my_func(Phi[i]) and mrcpp::mpi::my_func(Phi[j])) { + mrcpp::orthogonalize(prec / Phi.size(), Phi[i], Phi[j]); } else { - if (mrcpp::mpi::my_orb(Phi[i])) { + if (mrcpp::mpi::my_func(Phi[i])) { mrcpp::mpi::recv_function(Phi[j], src, tag, mrcpp::mpi::comm_wrk); - orbital::orthogonalize(prec / Phi.size(), Phi[i], Phi[j]); - Phi[j].free(NUMBER::Total); + mrcpp::orthogonalize(prec / Phi.size(), Phi[i], Phi[j]); + Phi[j].free(); } - if (mrcpp::mpi::my_orb(Phi[j])) mrcpp::mpi::send_function(Phi[j], dst, tag, mrcpp::mpi::comm_wrk); + if (mrcpp::mpi::my_func(Phi[j])) mrcpp::mpi::send_function(Phi[j], dst, tag, mrcpp::mpi::comm_wrk); } } } } -OrbitalChunk orbital::get_my_chunk(OrbitalVector &Phi) { - OrbitalChunk chunk; - for (int i = 0; i < Phi.size(); i++) { - if (mrcpp::mpi::my_orb(i)) chunk.push_back(std::make_tuple(i, Phi[i])); - } - return chunk; -} - /** @brief Orthogonalize the Phi orbitals against all orbitals in Psi. * orthogonal spins means orthogonal orbitals. */ void orbital::orthogonalize(double prec, OrbitalVector &Phi, OrbitalVector &Psi) { - mrcpp::mpifuncvec::orthogonalize(prec, Phi, Psi); + mrcpp::orthogonalize(prec, Phi, Psi); } /** @brief Orbital transformation out_j = sum_i inp_i*U_ij @@ -526,162 +447,14 @@ void orbital::orthogonalize(double prec, OrbitalVector &Phi, OrbitalVector &Psi) * */ ComplexMatrix orbital::calc_overlap_matrix(OrbitalVector &BraKet) { - return mrcpp::mpifuncvec::calc_overlap_matrix(BraKet); + return mrcpp::calc_overlap_matrix(BraKet); } /** @brief Compute the overlap matrix S_ij = * */ ComplexMatrix orbital::calc_overlap_matrix(OrbitalVector &Bra, OrbitalVector &Ket) { - return mrcpp::mpifuncvec::calc_overlap_matrix(Bra, Ket); -} - -/** @brief Compute the overlap matrix of the absolute value of the functions S_ij = <|bra_i|||ket_j|> - * - */ -DoubleMatrix orbital::calc_norm_overlap_matrix(OrbitalVector &BraKet) { - int N = BraKet.size(); - DoubleMatrix S = DoubleMatrix::Zero(N, N); - DoubleMatrix Sreal = DoubleMatrix::Zero(2 * N, 2 * N); // same as S, but stored as 4 blocks, rr,ri,ir,ii - - // 1) make union tree without coefficients - mrcpp::FunctionTree<3> refTree(*MRA); - mrcpp::mpi::allreduce_Tree_noCoeff(refTree, BraKet, mrcpp::mpi::comm_wrk); - - int sizecoeff = (1 << refTree.getDim()) * refTree.getKp1_d(); - int sizecoeffW = ((1 << refTree.getDim()) - 1) * refTree.getKp1_d(); - - // get a list of all nodes in union grid, as defined by their indices - std::vector scalefac; - std::vector coeffVec_ref; - std::vector indexVec_ref; // serialIx of the nodes - std::vector parindexVec_ref; // serialIx of the parent nodes - int max_ix; // largest index value (not used here) - - refTree.makeCoeffVector(coeffVec_ref, indexVec_ref, parindexVec_ref, scalefac, max_ix, refTree); - int max_n = indexVec_ref.size(); - - // only used for serial case: - std::vector> coeffVec(2 * N); - std::map> node2orbVec; // for each node index, gives a vector with the indices of the orbitals using this node - std::vector> orb2node(2 * N); // for a given orbital and a given node, gives the node index in - // the orbital given the node index in the reference tree - - bool serial = mrcpp::mpi::wrk_size == 1; // flag for serial/MPI switch - mrcpp::BankAccount nodesBraKet; - - // In the serial case we store the coeff pointers in coeffVec. In the mpi case the coeff are stored in the bank - if (serial) { - // 2) make list of all coefficients, and their reference indices - // for different orbitals, indexVec will give the same index for the same node in space - std::vector parindexVec; // serialIx of the parent nodes - std::vector indexVec; // serialIx of the nodes - for (int j = 0; j < N; j++) { - // make vector with all coef pointers and their indices in the union grid - if (BraKet[j].hasReal()) { - BraKet[j].real().makeCoeffVector(coeffVec[j], indexVec, parindexVec, scalefac, max_ix, refTree); - // make a map that gives j from indexVec - int orb_node_ix = 0; - for (int ix : indexVec) { - orb2node[j][ix] = orb_node_ix++; - if (ix < 0) continue; - node2orbVec[ix].push_back(j); - } - } - if (BraKet[j].hasImag()) { - BraKet[j].imag().makeCoeffVector(coeffVec[j + N], indexVec, parindexVec, scalefac, max_ix, refTree); - // make a map that gives j from indexVec - int orb_node_ix = 0; - for (int ix : indexVec) { - orb2node[j + N][ix] = orb_node_ix++; - if (ix < 0) continue; - node2orbVec[ix].push_back(j + N); - } - } - } - } else { // MPI case - // 2) send own nodes to bank, identifying them through the serialIx of refTree - save_nodes(BraKet, refTree, nodesBraKet); - mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); // wait until everything is stored before fetching! - } - - // 3) make dot product for all the nodes and accumulate into S - - int ibank = 0; -#pragma omp parallel for schedule(dynamic) if (serial) - for (int n = 0; n < max_n; n++) { - if (n % mrcpp::mpi::wrk_size != mrcpp::mpi::wrk_rank) continue; - int csize; - int node_ix = indexVec_ref[n]; // SerialIx for this node in the reference tree - std::vector orbVec; // identifies which orbitals use this node - if (serial and node2orbVec[node_ix].size() <= 0) continue; - if (parindexVec_ref[n] < 0) - csize = sizecoeff; - else - csize = sizecoeffW; - // In the serial case we copy the coeff coeffBlock. In the mpi case coeffBlock is provided by the bank - if (serial) { - int shift = sizecoeff - sizecoeffW; // to copy only wavelet part - if (parindexVec_ref[n] < 0) shift = 0; - DoubleMatrix coeffBlock(csize, node2orbVec[node_ix].size()); - for (int j : node2orbVec[node_ix]) { // loop over indices of the orbitals using this node - int orb_node_ix = orb2node[j][node_ix]; - for (int k = 0; k < csize; k++) coeffBlock(k, orbVec.size()) = coeffVec[j][orb_node_ix][k + shift]; - orbVec.push_back(j); - } - if (orbVec.size() > 0) { - DoubleMatrix S_temp(orbVec.size(), orbVec.size()); - coeffBlock = coeffBlock.cwiseAbs(); - S_temp.noalias() = coeffBlock.transpose() * coeffBlock; - for (int i = 0; i < orbVec.size(); i++) { - for (int j = 0; j < orbVec.size(); j++) { - if (BraKet[orbVec[i] % N].spin() == SPIN::Alpha and BraKet[orbVec[j] % N].spin() == SPIN::Beta) continue; - if (BraKet[orbVec[i] % N].spin() == SPIN::Beta and BraKet[orbVec[j] % N].spin() == SPIN::Alpha) continue; - double &Srealij = Sreal(orbVec[i], orbVec[j]); - double &Stempij = S_temp(i, j); -#pragma omp atomic - Srealij += Stempij; - } - } - } - } else { // MPI case - DoubleMatrix coeffBlock(csize, 2 * N); - nodesBraKet.get_nodeblock(indexVec_ref[n], coeffBlock.data(), orbVec); - - if (orbVec.size() > 0) { - DoubleMatrix S_temp(orbVec.size(), orbVec.size()); - coeffBlock.conservativeResize(Eigen::NoChange, orbVec.size()); - coeffBlock = coeffBlock.cwiseAbs(); - S_temp.noalias() = coeffBlock.transpose() * coeffBlock; - for (int i = 0; i < orbVec.size(); i++) { - for (int j = 0; j < orbVec.size(); j++) { - if (BraKet[orbVec[i] % N].spin() == SPIN::Alpha and BraKet[orbVec[j] % N].spin() == SPIN::Beta) continue; - if (BraKet[orbVec[i] % N].spin() == SPIN::Beta and BraKet[orbVec[j] % N].spin() == SPIN::Alpha) continue; - Sreal(orbVec[i], orbVec[j]) += S_temp(i, j); - } - } - } - } - } - - IntVector conjMat = IntVector::Zero(N); - for (int i = 0; i < N; i++) { - if (!mrcpp::mpi::my_orb(BraKet[i])) continue; - conjMat[i] = (BraKet[i].conjugate()) ? -1 : 1; - } - mrcpp::mpi::allreduce_vector(conjMat, mrcpp::mpi::comm_wrk); - - for (int i = 0; i < N; i++) { - for (int j = 0; j <= i; j++) { - S(i, j) = Sreal(i, j) + conjMat[i] * conjMat[j] * Sreal(i + N, j + N) + conjMat[j] * Sreal(i, j + N) - conjMat[i] * Sreal(i + N, j); - S(j, i) = S(i, j); - } - } - - // Assumes linearity: result is sum of all nodes contributions - mrcpp::mpi::allreduce_matrix(S, mrcpp::mpi::comm_wrk); - - return S; + return mrcpp::calc_overlap_matrix(Bra, Ket); } /** @brief Compute Löwdin orthonormalization matrix @@ -737,7 +510,7 @@ ComplexMatrix orbital::localize(double prec, OrbitalVector &Phi, int spin) { OrbitalVector Phi_s = orbital::disjoin(Phi, spin); ComplexMatrix U = calc_localization_matrix(prec, Phi_s); Timer rot_t; - mrcpp::mpifuncvec::rotate(Phi_s, U, prec); + mrcpp::rotate(Phi_s, U, prec); Phi = orbital::adjoin(Phi, Phi_s); mrcpp::print::time(2, "Rotating orbitals", rot_t); return U; @@ -808,7 +581,7 @@ ComplexMatrix orbital::diagonalize(double prec, OrbitalVector &Phi, ComplexMatri mrcpp::print::time(2, "Diagonalizing matrix", diag_t); Timer rot_t; - mrcpp::mpifuncvec::rotate(Phi, U, prec); + mrcpp::rotate(Phi, U, prec); mrcpp::print::time(2, "Rotating orbitals", rot_t); mrcpp::print::footer(2, t_tot, 2); @@ -831,7 +604,7 @@ ComplexMatrix orbital::orthonormalize(double prec, OrbitalVector &Phi, ComplexMa ComplexMatrix U = orbital::calc_lowdin_matrix(Phi); t_lap.start(); - mrcpp::mpifuncvec::rotate(Phi, U, prec); + mrcpp::rotate(Phi, U, prec); mrcpp::print::time(2, "Rotating orbitals", t_lap); // Transform Fock matrix @@ -900,8 +673,10 @@ int orbital::size_beta(const OrbitalVector &Phi) { /** @brief Returns the spin multiplicity of the vector */ int orbital::get_multiplicity(const OrbitalVector &Phi) { - int nAlpha = get_electron_number(Phi, SPIN::Alpha); - int nBeta = get_electron_number(Phi, SPIN::Beta); + double nAlpha = get_electron_number(Phi, SPIN::Alpha); + double nBeta = get_electron_number(Phi, SPIN::Beta); + // LR: not sure this is currently meaningful for fractional occupancies + // as a minimum should we add some kind of warning/error message if the result is not an integer? int S = std::abs(nAlpha - nBeta); return S + 1; } @@ -911,15 +686,17 @@ int orbital::get_multiplicity(const OrbitalVector &Phi) { * Paired spin (default input) returns the total number of electrons. * */ -int orbital::get_electron_number(const OrbitalVector &Phi, int spin) { - int nElectrons = 0; +double orbital::get_electron_number(const OrbitalVector &Phi, int spin) { + double nElectrons = 0.0; for (auto &phi_i : Phi) { if (spin == SPIN::Paired) { nElectrons += phi_i.occ(); } else if (spin == SPIN::Alpha) { - if (phi_i.spin() == SPIN::Paired or phi_i.spin() == SPIN::Alpha) nElectrons += 1; + if (phi_i.spin() == SPIN::Paired) {nElectrons += 0.5 * phi_i.occ();} + else if (phi_i.spin() == SPIN::Alpha) {nElectrons += phi_i.occ();} } else if (spin == SPIN::Beta) { - if (phi_i.spin() == SPIN::Paired or phi_i.spin() == SPIN::Beta) nElectrons += 1; + if (phi_i.spin() == SPIN::Paired) {nElectrons += 0.5 * phi_i.occ();} + else if (phi_i.spin() == SPIN::Beta) {nElectrons += phi_i.occ();} } else { MSG_ERROR("Invalid spin argument"); } @@ -931,9 +708,9 @@ int orbital::get_electron_number(const OrbitalVector &Phi, int spin) { int orbital::get_n_nodes(const OrbitalVector &Phi, bool avg) { long long totNodes = 0; int mysize = 0; - for (const auto &phi_i : Phi) totNodes += phi_i.getNNodes(NUMBER::Total); + for (const auto &phi_i : Phi) totNodes += phi_i.getNNodes(); for (const auto &phi_i : Phi) - if (mrcpp::mpi::my_orb(phi_i)) mysize++; + if (mrcpp::mpi::my_func(phi_i)) mysize++; if (avg and mysize > 0) totNodes /= mysize; if (totNodes > INT_MAX) MSG_WARN("Integer overflow: " << totNodes); return static_cast(totNodes); @@ -943,9 +720,9 @@ int orbital::get_n_nodes(const OrbitalVector &Phi, bool avg) { int orbital::get_size_nodes(const OrbitalVector &Phi, bool avg) { long long totSize = 0; int mysize = 0; - for (const auto &phi_i : Phi) totSize += phi_i.getSizeNodes(NUMBER::Total); + for (const auto &phi_i : Phi) totSize += phi_i.getSizeNodes(); for (const auto &phi_i : Phi) - if (mrcpp::mpi::my_orb(phi_i)) mysize++; + if (mrcpp::mpi::my_func(phi_i)) mysize++; if (avg and mysize > 0) totSize /= mysize; if (totSize > INT_MAX) MSG_WARN("Integer overflow: " << totSize); return static_cast(totSize); @@ -966,15 +743,15 @@ IntVector orbital::get_spins(const OrbitalVector &Phi) { */ void orbital::set_spins(OrbitalVector &Phi, const IntVector &spins) { if (Phi.size() != spins.size()) MSG_ERROR("Size mismatch"); - for (int i = 0; i < Phi.size(); i++) Phi[i].setSpin(spins(i)); + for (int i = 0; i < Phi.size(); i++) Phi[i].spin() = i; } /** @brief Returns a vector containing the orbital occupations */ -IntVector orbital::get_occupations(const OrbitalVector &Phi) { +DoubleVector orbital::get_occupations(const OrbitalVector &Phi) { int nOrbs = Phi.size(); - IntVector occ = IntVector::Zero(nOrbs); - for (int i = 0; i < nOrbs; i++) occ(i) = Phi[i].occ(); - return occ; + DoubleVector occup = DoubleVector::Zero(nOrbs); + for (int i = 0; i < nOrbs; i++) occup(i) = Phi[i].occ(); + return occup; } /** @brief Assigns occupation to each orbital @@ -982,9 +759,9 @@ IntVector orbital::get_occupations(const OrbitalVector &Phi) { * Length of input vector must match the number of orbitals in the set. * */ -void orbital::set_occupations(OrbitalVector &Phi, const IntVector &occ) { - if (Phi.size() != occ.size()) MSG_ERROR("Size mismatch"); - for (int i = 0; i < Phi.size(); i++) Phi[i].setOcc(occ(i)); +void orbital::set_occupations(OrbitalVector &Phi, const DoubleVector &occup) { + if (Phi.size() != occup.size()) MSG_ERROR("Size mismatch"); + for (int i = 0; i < Phi.size(); i++) Phi[i].occ() = occup(i); } /** @brief Returns a vector containing the orbital square norms */ @@ -992,7 +769,7 @@ DoubleVector orbital::get_squared_norms(const OrbitalVector &Phi) { int nOrbs = Phi.size(); DoubleVector norms = DoubleVector::Zero(nOrbs); for (int i = 0; i < nOrbs; i++) { - if (mrcpp::mpi::my_orb(Phi[i])) norms(i) = Phi[i].squaredNorm(); + if (mrcpp::mpi::my_func(Phi[i])) norms(i) = Phi[i].getSquareNorm(); } mrcpp::mpi::allreduce_vector(norms, mrcpp::mpi::comm_wrk); return norms; @@ -1003,7 +780,7 @@ DoubleVector orbital::get_norms(const OrbitalVector &Phi) { int nOrbs = Phi.size(); DoubleVector norms = DoubleVector::Zero(nOrbs); for (int i = 0; i < nOrbs; i++) { - if (mrcpp::mpi::my_orb(Phi[i])) norms(i) = Phi[i].norm(); + if (mrcpp::mpi::my_func(Phi[i])) norms(i) = Phi[i].norm(); } mrcpp::mpi::allreduce_vector(norms, mrcpp::mpi::comm_wrk); return norms; @@ -1014,7 +791,7 @@ ComplexVector orbital::get_integrals(const OrbitalVector &Phi) { int nOrbs = Phi.size(); ComplexVector ints = DoubleVector::Zero(nOrbs); for (int i = 0; i < nOrbs; i++) { - if (mrcpp::mpi::my_orb(Phi[i])) ints(i) = Phi[i].integrate(); + if (mrcpp::mpi::my_func(Phi[i])) ints(i) = Phi[i].integrate(); } mrcpp::mpi::allreduce_vector(ints, mrcpp::mpi::comm_wrk); return ints; @@ -1058,20 +835,20 @@ void orbital::print(const OrbitalVector &Phi) { auto w3 = w0 - 3 * w1 - 3 * w2; auto N_e = orbital::get_electron_number(Phi); - auto N_a = orbital::size_alpha(Phi) + orbital::size_paired(Phi); - auto N_b = orbital::size_beta(Phi) + orbital::size_paired(Phi); + auto N_a = orbital::get_electron_number(Phi, SPIN::Alpha); + auto N_b = orbital::get_electron_number(Phi, SPIN::Beta); std::stringstream o_head; o_head << std::setw(w1) << "n"; - o_head << std::setw(w1) << "Occ"; + o_head << std::setw(w1 + 3) << "Occ"; o_head << std::setw(w1) << "Spin"; - o_head << std::string(w3 - 1, ' ') << ':'; + o_head << std::string(w3 - 4, ' ') << ':'; o_head << std::setw(3 * w2) << "Norm"; mrcpp::print::header(0, "Molecular Orbitals"); - print_utils::scalar(0, "Alpha electrons ", N_a, "", 0, false); - print_utils::scalar(0, "Beta electrons ", N_b, "", 0, false); - print_utils::scalar(0, "Total electrons ", N_e, "", 0, false); + print_utils::scalar(0, "Alpha electrons ", N_a, "", 3, false); + print_utils::scalar(0, "Beta electrons ", N_b, "", 3, false); + print_utils::scalar(0, "Total electrons ", N_e, "", 3, false); mrcpp::print::separator(0, '-'); println(0, o_head.str()); mrcpp::print::separator(0, '-'); @@ -1081,11 +858,11 @@ void orbital::print(const OrbitalVector &Phi) { auto nodes = 0; auto memory = 0.0; for (int i = 0; i < Phi.size(); i++) { - nodes += Phi[i].getNNodes(NUMBER::Total); - memory += Phi[i].getSizeNodes(NUMBER::Total) / 1024.0; + nodes += Phi[i].getNNodes(); + memory += Phi[i].getSizeNodes() / 1024.0; std::stringstream o_txt; o_txt << std::setw(w1 - 1) << i; - o_txt << std::setw(w1) << Phi[i].occ(); + o_txt << std::setw(w1 + 3) << std::setprecision(2) << std::fixed << Phi[i].occ(); o_txt << std::setw(w1) << Phi[i].printSpin(); print_utils::scalar(0, o_txt.str(), norms[i], "", 2 * pprec, true); } @@ -1147,7 +924,7 @@ int orbital::print_size_nodes(const OrbitalVector &Phi, const std::string &txt, println(0, "OrbitalVector sizes statistics " << txt << " (MB)"); IntVector sNodes = IntVector::Zero(Phi.size()); - for (int i = 0; i < Phi.size(); i++) sNodes[i] = Phi[i].getSizeNodes(NUMBER::Total); + for (int i = 0; i < Phi.size(); i++) sNodes[i] = Phi[i].getSizeNodes(); // stats for own orbitals for (int i = 0; i < Phi.size(); i++) { @@ -1207,6 +984,10 @@ int orbital::print_size_nodes(const OrbitalVector &Phi, const std::string &txt, return vSum; } +void orbital::saveOrbital(const std::string &file, mrcpp::CompFunction<3> &orb, int text_format) { + orbital::saveOrbital(file, Orbital(orb), text_format); +} + /** @brief Write orbital to disk * * @param file: file name prefix @@ -1215,32 +996,37 @@ int orbital::print_size_nodes(const OrbitalVector &Phi, const std::string &txt, * binary files for meta data ("phi_0.meta"), real ("phi_0_re.tree") * and imaginary ("phi_0_im.tree") parts. */ -void orbital::saveOrbital(const std::string &file, Orbital &orb) { +void orbital::saveOrbital(const std::string &file, const Orbital &orb, int text_format) { // writing meta data std::stringstream metafile; metafile << file << ".meta"; - // this flushes tree sizes - mrcpp::FunctionData &func_data = orb.getFunctionData(); - - std::fstream f; - f.open(metafile.str(), std::ios::out | std::ios::binary); - if (not f.is_open()) MSG_ERROR("Unable to open file"); - f.write((char *)&func_data, sizeof(mrcpp::FunctionData)); - f.close(); + if (not text_format) { + std::fstream f; + f.open(metafile.str(), std::ios::out | std::ios::binary); + if (not f.is_open()) MSG_ERROR("Unable to open file"); + f.write((char *)&orb.func_ptr->data, sizeof(mrcpp::CompFunctionData<3>)); + f.close(); + } - // writing real part - if (orb.hasReal()) { + // writing real tree + if (orb.isreal()) { std::stringstream fname; - fname << file << "_re"; - orb.real().saveTree(fname.str()); + fname << file << "_real"; + if (text_format) + orb.CompD[0]->saveTreeTXT(fname.str()); + else + orb.CompD[0]->saveTree(fname.str()); } - // writing imaginary part - if (orb.hasImag()) { + // writing complex tree + if (orb.iscomplex()) { std::stringstream fname; - fname << file << "_im"; - orb.imag().saveTree(fname.str()); + fname << file << "_complex"; + if (text_format) + orb.CompC[0]->saveTreeTXT(fname.str()); + else + orb.CompC[0]->saveTree(fname.str()); } } @@ -1256,47 +1042,69 @@ void orbital::loadOrbital(const std::string &file, Orbital &orb) { if (orb.hasReal()) MSG_ERROR("Orbital not empty"); if (orb.hasImag()) MSG_ERROR("Orbital not empty"); + // first test if the file is in text format or MRChem binary format + std::ifstream testfile; + std::stringstream fname_re; + fname_re << file << "_real"; + testfile.open(fname_re.str()); + if (testfile) { + // since the MRChem file names end by .tree, we assume that this one is in text format + orb.defreal(); + orb.alloc(1); + orb.CompD[0]->loadTreeTXT(fname_re.str()); + return; + } + std::stringstream fname_co; + fname_co << file << "_complex"; + testfile.open(fname_co.str()); + if (testfile) { + // since the MRChem file names end by .tree, we assume that this one is in text format + orb.defcomplex(); + orb.alloc(1); + orb.CompC[0]->loadTreeTXT(fname_co.str()); + return; + } + + // the file is not in TXT format if this point is reached + // reading meta data std::stringstream fmeta; fmeta << file << ".meta"; - // this flushes tree sizes - mrcpp::FunctionData &func_data = orb.getFunctionData(); - std::fstream f; f.open(fmeta.str(), std::ios::in | std::ios::binary); - if (f.is_open()) f.read((char *)&func_data, sizeof(mrcpp::FunctionData)); + if (f.is_open()) f.read((char *)&orb.func_ptr->data, sizeof(mrcpp::CompFunctionData<3>)); f.close(); - std::array corner{func_data.corner[0], func_data.corner[1], func_data.corner[2]}; - std::array boxes{func_data.boxes[0], func_data.boxes[1], func_data.boxes[2]}; - mrcpp::BoundingBox<3> world(func_data.scale, corner, boxes); + std::array corner{orb.data().corner[0], orb.data().corner[1], orb.data().corner[2]}; + std::array boxes{orb.data().boxes[0], orb.data().boxes[1], orb.data().boxes[2]}; + mrcpp::BoundingBox<3> world(orb.data().scale, corner, boxes); mrcpp::MultiResolutionAnalysis<3> *mra = nullptr; - if (func_data.type == mrcpp::Interpol) { - mrcpp::InterpolatingBasis basis(func_data.order); - mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, func_data.depth); - } else if (func_data.type == mrcpp::Legendre) { - mrcpp::LegendreBasis basis(func_data.order); - mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, func_data.depth); + if (orb.data().type == mrcpp::Interpol) { + mrcpp::InterpolatingBasis basis(orb.data().order); + mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, orb.data().depth); + } else if (orb.data().type == mrcpp::Legendre) { + mrcpp::LegendreBasis basis(orb.data().order); + mra = new mrcpp::MultiResolutionAnalysis<3>(world, basis, orb.data().depth); } else { MSG_ABORT("Invalid basis type!"); } - // reading real part - if (func_data.real_size > 0) { + // reading real orbital + if (orb.isreal()) { std::stringstream fname; - fname << file << "_re"; - orb.alloc(NUMBER::Real, mra); - orb.real().loadTree(fname.str()); + fname << file << "_real"; + orb.alloc(1); + orb.CompD[0]->loadTree(fname.str()); } - // reading imaginary part - if (func_data.imag_size > 0) { + // reading complex orbital + if (orb.iscomplex()) { std::stringstream fname; - fname << file << "_im"; - orb.alloc(NUMBER::Imag, mra); - orb.imag().loadTree(fname.str()); + fname << file << "_complex"; + orb.alloc(1); + orb.CompC[0]->loadTree(fname.str()); } delete mra; } diff --git a/src/qmfunctions/orbital_utils.h b/src/qmfunctions/orbital_utils.h index 9e1547a7e..a55d57a85 100644 --- a/src/qmfunctions/orbital_utils.h +++ b/src/qmfunctions/orbital_utils.h @@ -36,28 +36,22 @@ bool compare(const Orbital &phi_a, const Orbital &phi_b); int compare_spin(const Orbital &phi_a, const Orbital &phi_b); int compare_occupation(const Orbital &phi_a, const Orbital &phi_b); -ComplexDouble dot(Orbital bra, Orbital ket); -ComplexVector dot(OrbitalVector &Bra, OrbitalVector &Ket); -ComplexDouble node_norm_dot(Orbital bra, Orbital ket, bool exact); - void normalize(Orbital phi); -OrbitalChunk get_my_chunk(OrbitalVector &Phi); -void orthogonalize(double prec, Orbital &phi, Orbital psi); +void orthogonalize(double prec, Orbital &&phi, Orbital psi); OrbitalVector add(ComplexDouble a, OrbitalVector &Phi_a, ComplexDouble b, OrbitalVector &Phi_b, double prec = -1.0); OrbitalVector rotate(OrbitalVector &Phi, const ComplexMatrix &U, double prec = -1.0); +OrbitalVector CopyToComplex(OrbitalVector &Phi); OrbitalVector deep_copy(OrbitalVector &Phi); OrbitalVector param_copy(const OrbitalVector &Phi); OrbitalVector adjoin(OrbitalVector &Phi_a, OrbitalVector &Phi_b); OrbitalVector disjoin(OrbitalVector &Phi, int spin); -void save_orbitals(OrbitalVector &Phi, const std::string &file, int spin = -1); +void save_orbitals(OrbitalVector &Phi, const std::string &file, int spin = -1, int text_format = 0); OrbitalVector load_orbitals(const std::string &file, int n_orbs = -1); -void save_nodes(OrbitalVector Phi, mrcpp::FunctionTree<3> &refTree, mrcpp::BankAccount &nodes); - void normalize(OrbitalVector &Phi); void orthogonalize(double prec, OrbitalVector &Phi); void orthogonalize(double prec, OrbitalVector &Phi, OrbitalVector &Psi); @@ -65,7 +59,6 @@ void orthogonalize(double prec, OrbitalVector &Phi, OrbitalVector &Psi); ComplexMatrix calc_lowdin_matrix(OrbitalVector &Phi); ComplexMatrix calc_overlap_matrix(OrbitalVector &BraKet); ComplexMatrix calc_overlap_matrix(OrbitalVector &Bra, OrbitalVector &Ket); -DoubleMatrix calc_norm_overlap_matrix(OrbitalVector &BraKet); ComplexMatrix localize(double prec, OrbitalVector &Phi, ComplexMatrix &F); ComplexMatrix diagonalize(double prec, OrbitalVector &Phi, ComplexMatrix &F); @@ -79,17 +72,17 @@ int size_paired(const OrbitalVector &Phi); int size_alpha(const OrbitalVector &Phi); int size_beta(const OrbitalVector &Phi); int get_multiplicity(const OrbitalVector &Phi); -int get_electron_number(const OrbitalVector &Phi, int spin = SPIN::Paired); +double get_electron_number(const OrbitalVector &Phi, int spin = SPIN::Paired); int start_index(const OrbitalVector &Phi, int spin); int get_n_nodes(const OrbitalVector &Phi, bool avg = false); int get_size_nodes(const OrbitalVector &Phi, bool avg = false); bool orbital_vector_is_sane(const OrbitalVector &Phi); void set_spins(OrbitalVector &Phi, const IntVector &spins); -void set_occupations(OrbitalVector &Phi, const IntVector &occ); +void set_occupations(OrbitalVector &Phi, const DoubleVector &occ); IntVector get_spins(const OrbitalVector &Phi); -IntVector get_occupations(const OrbitalVector &Phi); +DoubleVector get_occupations(const OrbitalVector &Phi); DoubleVector get_norms(const OrbitalVector &Phi); DoubleVector get_squared_norms(const OrbitalVector &Phi); DoubleVector calc_eigenvalues(const OrbitalVector &Phi, const ComplexMatrix &F_mat); @@ -97,9 +90,9 @@ ComplexVector get_integrals(const OrbitalVector &Phi); void print(const OrbitalVector &Phi); int print_size_nodes(const OrbitalVector &Phi, const std::string &txt = "", bool all = true, int plevel = 0); -void saveOrbital(const std::string &file, Orbital& orb); -void loadOrbital(const std::string &file, Orbital& orb); - //char printSpin(const Orbital& orb); +void saveOrbital(const std::string &file, const Orbital &orb, int text_format = 0); +void saveOrbital(const std::string &file, mrcpp::CompFunction<3> &orb, int text_format = 0); +void loadOrbital(const std::string &file, Orbital &orb); } // namespace orbital } // namespace mrchem diff --git a/src/qmfunctions/qmfunction_fwd.h b/src/qmfunctions/qmfunction_fwd.h index a1d0d1aca..363b4b672 100644 --- a/src/qmfunctions/qmfunction_fwd.h +++ b/src/qmfunctions/qmfunction_fwd.h @@ -30,11 +30,11 @@ /** Notes on vectors: * The OrbitalVector (std::vector) is conceptually different from the - * mrcpp::ComplexFunctionVector (std::vector). The former should be a collection + * mrcpp::CompFunction<3>Vector (std::vector>). The former should be a collection * of orbitals defining a proper Slater determinant, while the latter is any * arbitrary collection of functions (could also be orbitals) used e.g. when * adding several orbitals into one. The difference is important when MPI is - * considered, as OrbitalVectors are distributed while mrcpp::ComplexFunctionVectors are + * considered, as OrbitalVectors are distributed while mrcpp::CompFunction<3>Vectors are * not. This is reflected in the functionality that is available for the * different vectors, where OrbitalVectors should always be treated as a whole, * e.g. in an orbital rotation Psi = orbital::rotate(U, Phi), where U is a @@ -46,14 +46,13 @@ namespace mrchem { -class ComplexFunction; +class CompFunction; // class Orbital; -using Orbital = mrcpp::ComplexFunction; -using OrbitalChunk = std::vector>; +class Orbital; -using OrbitalVector = mrcpp::MPI_FuncVector; -// class OrbitalVector; +// using OrbitalVector = mrcpp::CompFunctionVector<3>; +class OrbitalVector; class Density; diff --git a/src/qmfunctions/qmfunction_utils.cpp b/src/qmfunctions/qmfunction_utils.cpp deleted file mode 100644 index 6112106ad..000000000 --- a/src/qmfunctions/qmfunction_utils.cpp +++ /dev/null @@ -1,367 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#include "MRCPP/Gaussians" -#include "MRCPP/Printer" -#include "MRCPP/Timer" - -#include "parallel.h" - -#include "mrcpp::ComplexFunction.h" -#include "qmfunction_utils.h" - -using mrcpp::FunctionTree; -using mrcpp::FunctionTreeVector; -using mrcpp::Printer; -using mrcpp::Timer; - -namespace mrchem { -extern mrcpp::MultiResolutionAnalysis<3> *MRA; // Global MRA - -/** @brief Compute = int bra^\dag(r) * ket(r) dr. - * - * Notice that the = int |bra^\dag(r)| * |ket(r)| dr. - * - */ -ComplexDouble mrcpp::cplxfunc::node_norm_dot(mrcpp::ComplexFunction bra, mrcpp::ComplexFunction ket, bool exact) { - double rr(0.0), ri(0.0), ir(0.0), ii(0.0); - if (bra.hasReal() and ket.hasReal()) rr = mrcpp::node_norm_dot(bra.real(), ket.real(), exact); - if (bra.hasReal() and ket.hasImag()) ri = mrcpp::node_norm_dot(bra.real(), ket.imag(), exact); - if (bra.hasImag() and ket.hasReal()) ir = mrcpp::node_norm_dot(bra.imag(), ket.real(), exact); - if (bra.hasImag() and ket.hasImag()) ii = mrcpp::node_norm_dot(bra.imag(), ket.imag(), exact); - - double bra_conj = (bra.conjugate()) ? -1.0 : 1.0; - double ket_conj = (ket.conjugate()) ? -1.0 : 1.0; - - double real_part = rr + bra_conj * ket_conj * ii; - double imag_part = ket_conj * ri - bra_conj * ir; - return ComplexDouble(real_part, imag_part); -} - -/** @brief Deep copy - * - * Returns a new function which is a full blueprint copy of the input function. - * This is achieved by building a new grid for the real and imaginary parts and - * copying. - */ -void mrcpp::cplxfunc::deep_copy(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp) { - bool need_to_copy = not(out.isShared()) or mrcpp::mpi::share_master(); - if (inp.hasReal()) { - if (not out.hasReal()) out.alloc(NUMBER::Real); - if (need_to_copy) { - mrcpp::copy_grid(out.real(), inp.real()); - mrcpp::copy_func(out.real(), inp.real()); - } - } - if (inp.hasImag()) { - if (not out.hasImag()) out.alloc(NUMBER::Imag); - if (need_to_copy) { - mrcpp::copy_grid(out.imag(), inp.imag()); - mrcpp::copy_func(out.imag(), inp.imag()); - if (out.conjugate()) out.imag().rescale(-1.0); - } - } - mrcpp::mpi::share_function(out, 0, 1324, mrcpp::mpi::comm_share); -} - -void mrcpp::cplxfunc::project(mrcpp::ComplexFunction &out, std::function &r)> f, int type, double prec) { - bool need_to_project = not(out.isShared()) or mrcpp::mpi::share_master(); - if (type == NUMBER::Real or type == NUMBER::Total) { - if (not out.hasReal()) out.alloc(NUMBER::Real); - if (need_to_project) mrcpp::project<3>(prec, out.real(), f); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (not out.hasImag()) out.alloc(NUMBER::Imag); - if (need_to_project) mrcpp::project<3>(prec, out.imag(), f); - } - mrcpp::mpi::share_function(out, 0, 123123, mrcpp::mpi::comm_share); -} - -void mrcpp::cplxfunc::project(mrcpp::ComplexFunction &out, mrcpp::GaussExp<3> &f, int type, double prec) { - bool need_to_project = not(out.isShared()) or mrcpp::mpi::share_master(); - if (type == NUMBER::Real or type == NUMBER::Total) { - if (not out.hasReal()) out.alloc(NUMBER::Real); - if (need_to_project) { - for (int i = 0; i < f.size(); i++) mrcpp::build_grid(out.real(), *f[i]); - } - if (need_to_project) mrcpp::project<3>(prec, out.real(), f); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (not out.hasImag()) out.alloc(NUMBER::Imag); - if (need_to_project) { - for (int i = 0; i < f.size(); i++) mrcpp::build_grid(out.imag(), *f[i]); - } - if (need_to_project) mrcpp::project<3>(prec, out.imag(), f); - } - mrcpp::mpi::share_function(out, 0, 132231, mrcpp::mpi::comm_share); -} - -void mrcpp::cplxfunc::project(mrcpp::ComplexFunction &out, mrcpp::RepresentableFunction<3> &f, int type, double prec) { - bool need_to_project = not(out.isShared()) or mrcpp::mpi::share_master(); - if (type == NUMBER::Real or type == NUMBER::Total) { - if (not out.hasReal()) out.alloc(NUMBER::Real); - if (need_to_project) mrcpp::build_grid(out.real(), f); - if (need_to_project) mrcpp::project<3>(prec, out.real(), f); - } - if (type == NUMBER::Imag or type == NUMBER::Total) { - if (not out.hasImag()) out.alloc(NUMBER::Imag); - if (need_to_project) mrcpp::build_grid(out.imag(), f); - if (need_to_project) mrcpp::project<3>(prec, out.imag(), f); - } - mrcpp::mpi::share_function(out, 0, 132231, mrcpp::mpi::comm_share); -} - -/** @brief out = a*inp_a + b*inp_b - * - * Recast into linear_combination. - * - */ -void mrcpp::cplxfunc::add(mrcpp::ComplexFunction &out, ComplexDouble a, mrcpp::ComplexFunction inp_a, ComplexDouble b, mrcpp::ComplexFunction inp_b, double prec) { - ComplexVector coefs(2); - coefs(0) = a; - coefs(1) = b; - - mrcpp::ComplexFunctionVector funcs; - funcs.push_back(inp_a); - funcs.push_back(inp_b); - - mrcpp::cplxfunc::linear_combination(out, coefs, funcs, prec); -} - -/** @brief out = inp_a * inp_b - * - */ -void mrcpp::cplxfunc::multiply(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec, bool useMaxNorms) { - multiply_real(out, inp_a, inp_b, prec, absPrec, useMaxNorms); - multiply_imag(out, inp_a, inp_b, prec, absPrec, useMaxNorms); -} - -/** @brief out = c_0*inp_0 + c_1*inp_1 + ... + c_N*inp_N - * - */ -void mrcpp::cplxfunc::linear_combination(mrcpp::ComplexFunction &out, const ComplexVector &c, mrcpp::ComplexFunctionVector &inp, double prec) { - FunctionTreeVector<3> rvec; - FunctionTreeVector<3> ivec; - - double thrs = mrcpp::MachineZero; - for (int i = 0; i < inp.size(); i++) { - double sign = (inp[i].conjugate()) ? -1.0 : 1.0; - - bool cHasReal = (std::abs(c[i].real()) > thrs); - bool cHasImag = (std::abs(c[i].imag()) > thrs); - - if (cHasReal and inp[i].hasReal()) rvec.push_back(std::make_tuple(c[i].real(), &inp[i].real())); - if (cHasImag and inp[i].hasImag()) rvec.push_back(std::make_tuple(-sign * c[i].imag(), &inp[i].imag())); - - if (cHasImag and inp[i].hasReal()) ivec.push_back(std::make_tuple(c[i].imag(), &inp[i].real())); - if (cHasReal and inp[i].hasImag()) ivec.push_back(std::make_tuple(sign * c[i].real(), &inp[i].imag())); - } - - if (rvec.size() > 0 and not out.hasReal()) out.alloc(NUMBER::Real); - if (ivec.size() > 0 and not out.hasImag()) out.alloc(NUMBER::Imag); - - bool need_to_add = not(out.isShared()) or mrcpp::mpi::share_master(); - if (need_to_add) { - if (rvec.size() > 0) { - if (prec < 0.0) { - mrcpp::build_grid(out.real(), rvec); - mrcpp::add(prec, out.real(), rvec, 0); - } else { - mrcpp::add(prec, out.real(), rvec); - } - } else if (out.hasReal()) { - out.real().setZero(); - } - if (ivec.size() > 0) { - if (prec < 0.0) { - mrcpp::build_grid(out.imag(), ivec); - mrcpp::add(prec, out.imag(), ivec, 0); - } else { - mrcpp::add(prec, out.imag(), ivec); - } - } else if (out.hasImag()) { - out.imag().setZero(); - } - } - mrcpp::mpi::share_function(out, 0, 9911, mrcpp::mpi::comm_share); -} - -/** @brief out = Re(inp_a * inp_b) - * - */ -void mrcpp::cplxfunc::multiply_real(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec, bool useMaxNorms) { - double conj_a = (inp_a.conjugate()) ? -1.0 : 1.0; - double conj_b = (inp_b.conjugate()) ? -1.0 : 1.0; - - bool need_to_multiply = not(out.isShared()) or mrcpp::mpi::share_master(); - - FunctionTreeVector<3> vec; - if (inp_a.hasReal() and inp_b.hasReal()) { - auto *tree = new FunctionTree<3>(*MRA); - if (need_to_multiply) { - double coef = 1.0; - if (prec < 0.0) { - // Union grid - mrcpp::build_grid(*tree, inp_a.real()); - mrcpp::build_grid(*tree, inp_b.real()); - mrcpp::multiply(prec, *tree, coef, inp_a.real(), inp_b.real(), 0); - } else { - // Adaptive grid - mrcpp::multiply(prec, *tree, coef, inp_a.real(), inp_b.real(), -1, absPrec, useMaxNorms); - } - } - vec.push_back(std::make_tuple(1.0, tree)); - } - if (inp_a.hasImag() and inp_b.hasImag()) { - auto *tree = new FunctionTree<3>(*MRA); - if (need_to_multiply) { - double coef = -1.0 * conj_a * conj_b; - if (prec < 0.0) { - // Union grid - mrcpp::build_grid(*tree, inp_a.imag()); - mrcpp::build_grid(*tree, inp_b.imag()); - mrcpp::multiply(prec, *tree, coef, inp_a.imag(), inp_b.imag(), 0); - } else { - // Adaptive grid - mrcpp::multiply(prec, *tree, coef, inp_a.imag(), inp_b.imag(), -1, absPrec, useMaxNorms); - } - } - vec.push_back(std::make_tuple(1.0, tree)); - } - - if (vec.size() > 0) { - if (out.hasReal()) { - if (need_to_multiply) out.real().clear(); - } else { - // All sharing procs must allocate - out.alloc(NUMBER::Real); - } - } - - if (need_to_multiply) { - if (vec.size() == 1) { - mrcpp::FunctionTree<3> &func_0 = mrcpp::get_func(vec, 0); - mrcpp::copy_grid(out.real(), func_0); - mrcpp::copy_func(out.real(), func_0); - mrcpp::clear(vec, true); - } else if (vec.size() == 2) { - mrcpp::build_grid(out.real(), vec); - mrcpp::add(prec, out.real(), vec, 0); - mrcpp::clear(vec, true); - } else if (out.hasReal()) { - out.real().setZero(); - } - } - mrcpp::mpi::share_function(out, 0, 9191, mrcpp::mpi::comm_share); -} - -/** @brief out = Im(inp_a * inp_b) - * - */ -void mrcpp::cplxfunc::multiply_imag(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec, bool useMaxNorms) { - double conj_a = (inp_a.conjugate()) ? -1.0 : 1.0; - double conj_b = (inp_b.conjugate()) ? -1.0 : 1.0; - - bool need_to_multiply = not(out.isShared()) or mrcpp::mpi::share_master(); - - FunctionTreeVector<3> vec; - if (inp_a.hasReal() and inp_b.hasImag()) { - auto *tree = new FunctionTree<3>(*MRA); - if (need_to_multiply) { - double coef = conj_b; - if (prec < 0.0) { - // Union grid - mrcpp::build_grid(*tree, inp_a.real()); - mrcpp::build_grid(*tree, inp_b.imag()); - mrcpp::multiply(prec, *tree, coef, inp_a.real(), inp_b.imag(), 0); - } else { - // Adaptive grid - mrcpp::multiply(prec, *tree, coef, inp_a.real(), inp_b.imag(), -1, absPrec, useMaxNorms); - } - } - vec.push_back(std::make_tuple(1.0, tree)); - } - if (inp_a.hasImag() and inp_b.hasReal()) { - auto *tree = new FunctionTree<3>(*MRA); - if (need_to_multiply) { - double coef = conj_a; - if (prec < 0.0) { - // Union grid - mrcpp::build_grid(*tree, inp_a.imag()); - mrcpp::build_grid(*tree, inp_b.real()); - mrcpp::multiply(prec, *tree, coef, inp_a.imag(), inp_b.real(), 0); - } else { - // Adaptive grid - mrcpp::multiply(prec, *tree, coef, inp_a.imag(), inp_b.real(), -1, absPrec, useMaxNorms); - } - } - vec.push_back(std::make_tuple(1.0, tree)); - } - - if (vec.size() > 0) { - if (out.hasImag()) { - if (need_to_multiply) out.imag().clear(); - } else { - // All sharing procs must allocate - out.alloc(NUMBER::Imag); - } - } - - if (need_to_multiply) { - if (vec.size() == 1) { - mrcpp::FunctionTree<3> &func_0 = mrcpp::get_func(vec, 0); - mrcpp::copy_grid(out.imag(), func_0); - mrcpp::copy_func(out.imag(), func_0); - mrcpp::clear(vec, true); - } else if (vec.size() == 2) { - mrcpp::build_grid(out.imag(), vec); - mrcpp::add(prec, out.imag(), vec, 0); - mrcpp::clear(vec, true); - } else if (out.hasImag()) { - out.imag().setZero(); - } - } - mrcpp::mpi::share_function(out, 0, 9292, mrcpp::mpi::comm_share); -} - -} // namespace mrchem diff --git a/src/qmfunctions/qmfunction_utils.h b/src/qmfunctions/qmfunction_utils.h deleted file mode 100644 index 98ab8d08d..000000000 --- a/src/qmfunctions/qmfunction_utils.h +++ /dev/null @@ -1,47 +0,0 @@ -/* - * MRChem, a numerical real-space code for molecular electronic structure - * calculations within the self-consistent field (SCF) approximations of quantum - * chemistry (Hartree-Fock and Density Functional Theory). - * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. - * - * This file is part of MRChem. - * - * MRChem is free software: you can redistribute it and/or modify - * it under the terms of the GNU Lesser General Public License as published by - * the Free Software Foundation, either version 3 of the License, or - * (at your option) any later version. - * - * MRChem is distributed in the hope that it will be useful, - * but WITHOUT ANY WARRANTY; without even the implied warranty of - * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - * GNU Lesser General Public License for more details. - * - * You should have received a copy of the GNU Lesser General Public License - * along with MRChem. If not, see . - * - * For information on the complete list of contributors to MRChem, see: - * - */ - -#pragma once - -#include "mrchem.h" -#include "qmfunction_fwd.h" - -namespace mrchem { -namespace qmfunction { - -ComplexDouble dot(mrcpp::ComplexFunction bra, mrcpp::ComplexFunction ket); -ComplexDouble node_norm_dot(mrcpp::ComplexFunction bra, mrcpp::ComplexFunction ket, bool exact); -void deep_copy(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp); -void add(mrcpp::ComplexFunction &out, ComplexDouble a, mrcpp::ComplexFunction inp_a, ComplexDouble b, mrcpp::ComplexFunction inp_b, double prec); -void project(mrcpp::ComplexFunction &out, std::function &r)> f, int type, double prec); -void project(mrcpp::ComplexFunction &out, mrcpp::RepresentableFunction<3> &f, int type, double prec); -void project(mrcpp::ComplexFunction &out, mrcpp::GaussExp<3> &f, int type, double prec); -void multiply(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false); -void multiply_real(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false); -void multiply_imag(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction inp_a, mrcpp::ComplexFunction inp_b, double prec, bool absPrec = false, bool useMaxNorms = false); -void linear_combination(mrcpp::ComplexFunction &out, const ComplexVector &c, mrcpp::ComplexFunctionVector &inp, double prec); - -} // namespace qmfunction -} // namespace mrchem diff --git a/src/qmoperators/QMDerivative.cpp b/src/qmoperators/QMDerivative.cpp index 8090518f7..551b4dcb1 100644 --- a/src/qmoperators/QMDerivative.cpp +++ b/src/qmoperators/QMDerivative.cpp @@ -28,12 +28,12 @@ #include #include "QMDerivative.h" +#include "qmfunctions/Orbital.h" #include "QMIdentity.h" #include "QMPotential.h" #include "QMSpin.h" -#include "qmfunctions/Orbital.h" -#include "qmfunctions/orbital_utils.h" +//#include "qmfunctions/orbital_utils.h" #include "utils/print_utils.h" using mrcpp::DerivativeOperator; @@ -47,45 +47,40 @@ namespace mrchem { QMDerivative::QMDerivative(int d, std::shared_ptr> D, bool im) : QMOperator() - , imag(im) , apply_dir(d) - , derivative(D) {} + , derivative(D) { + imag = im; +} QMDerivative::QMDerivative(const QMDerivative &inp) : QMOperator() - , imag(inp.imag) , apply_dir(inp.apply_dir) - , derivative(inp.derivative) {} + , derivative(inp.derivative) { + imag = inp.imag; +} Orbital QMDerivative::apply(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); if (this->derivative == nullptr) MSG_ERROR("No derivative operator"); - auto dir = this->apply_dir; auto &D = *this->derivative; - - Orbital out = inp.paramCopy(); - if (this->isReal()) { - if (inp.hasReal()) { - out.alloc(NUMBER::Real); - mrcpp::apply(out.real(), D, inp.real(), dir); - } - if (inp.hasImag()) { - out.alloc(NUMBER::Imag); - mrcpp::apply(out.imag(), D, inp.imag(), dir); - if (inp.conjugate()) out.imag().rescale(-1.0); - } - } else { - if (inp.hasImag()) { - out.alloc(NUMBER::Real); - mrcpp::apply(out.real(), D, inp.imag(), dir); - if (!inp.conjugate()) out.real().rescale(-1.0); - } - if (inp.hasReal()) { - out.alloc(NUMBER::Imag); - mrcpp::apply(out.imag(), D, inp.real(), dir); + Orbital out = inp.paramCopy(true); + ComplexDouble metric[4][4]; + ComplexDouble diago = 1.0; + if (isImag() and inp.iscomplex()) diago = {0.0, 1.0}; // output will be complex + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + if (i == j) + metric[i][j] = diago; + else + metric[i][j] = 0.0; } } + mrcpp::apply(out, D, inp, dir, metric); + if (isImag() and !inp.iscomplex()) { // output is real, but we keep a soft complex scalar factor + ComplexDouble i1(0.0, 1.0); + out.func_ptr->data.c1[0] *= i1; + } return out; } @@ -106,25 +101,31 @@ QMOperatorVector QMDerivative::apply(QMOperator_p &O) { auto &D = *this->derivative; auto d = this->apply_dir; auto V_out = std::make_shared(*V_inp); + // does not compile? mrcpp::apply(V_out_base, D, V_inp, d); if (this->isReal()) { - if (V_inp->hasReal()) { - V_out->alloc(NUMBER::Real); + if (V_inp->isreal()) { + V_out->alloc(1); mrcpp::apply(V_out->real(), D, V_inp->real(), d); } - if (V_inp->hasImag()) { - V_out->alloc(NUMBER::Imag); - mrcpp::apply(V_out->imag(), D, V_inp->imag(), d); - if (V_inp->conjugate()) V_out->imag().rescale(-1.0); + if (V_inp->iscomplex()) { + V_out->func_ptr->isreal = 0; + V_out->func_ptr->iscomplex = 1; + V_out->alloc(1); + mrcpp::apply(V_out->complex(), D, V_inp->complex(), d); } } else { - if (V_inp->hasImag()) { - V_out->alloc(NUMBER::Real); - mrcpp::apply(V_out->real(), D, V_inp->imag(), d); - if (!V_inp->conjugate()) V_out->real().rescale(-1.0); + if (V_inp->iscomplex()) { + V_out->func_ptr->isreal = 0; + V_out->func_ptr->iscomplex = 1; + V_out->alloc(1); + mrcpp::apply(V_out->complex(), D, V_inp->complex(), d); + if (!V_inp->conjugate()) V_out->CompC[0]->rescale({0.0, 1.0}); } - if (V_inp->hasReal()) { - V_out->alloc(NUMBER::Imag); - mrcpp::apply(V_out->imag(), D, V_inp->real(), d); + if (V_inp->isreal()) { + mrcpp::copy_grid(V_out->real(), V_inp->real()); + mrcpp::apply(V_out->real(), D, V_inp->real(), d); + ComplexDouble i1(0.0, 1.0); + V_out->func_ptr->data.c1[0] *= i1; } } out.push_back(V_out); diff --git a/src/qmoperators/QMDerivative.h b/src/qmoperators/QMDerivative.h index efc9d888f..41c14d138 100644 --- a/src/qmoperators/QMDerivative.h +++ b/src/qmoperators/QMDerivative.h @@ -37,7 +37,6 @@ class QMDerivative final : public QMOperator { QMDerivative(const QMDerivative &inp); private: - const bool imag; // add imaginary unit prefactor, for faster application const int apply_dir; // Cartesian direction of derivative std::shared_ptr> derivative; diff --git a/src/qmoperators/QMIdentity.cpp b/src/qmoperators/QMIdentity.cpp index 6af9de69f..72f8b2140 100644 --- a/src/qmoperators/QMIdentity.cpp +++ b/src/qmoperators/QMIdentity.cpp @@ -26,8 +26,8 @@ #include #include "QMIdentity.h" - #include "qmfunctions/Orbital.h" + #include "qmfunctions/orbital_utils.h" using QMOperator_p = std::shared_ptr; @@ -37,8 +37,9 @@ namespace mrchem { /** Identity operator is a deep copy */ Orbital QMIdentity::apply(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); - Orbital out = inp.paramCopy(); - mrcpp::cplxfunc::deep_copy(out, inp); + Orbital out; + mrcpp::deep_copy(out, inp); + return out; } diff --git a/src/qmoperators/QMOperator.h b/src/qmoperators/QMOperator.h index 464da701f..0719dc2df 100644 --- a/src/qmoperators/QMOperator.h +++ b/src/qmoperators/QMOperator.h @@ -30,6 +30,7 @@ #include #include "mrchem.h" +#include "qmfunctions/Orbital.h" #include "tensor/tensor_fwd.h" /** @class QMOperator @@ -41,6 +42,10 @@ * hierarchy should NOT be used directly, as the most important functionality is * protected. A proper interface is provided through RankZeroOperator. * + * Note that operators are treated as real, with possibly a Complex scalar factor, + * this factor is applied only if the function the ooperator is applied to is complex, + * if the function is real, only the soft factor (out.func_ptr->data.c1[0]) is multiplied. + * * Notes on naming conventions of derived operator classes: * Direct decendants of QMOperator should START with "QM", like QMPotential, QMSpin, * QMMomentum. Further decendants of QMPotential should END with "Potential", like @@ -53,16 +58,15 @@ */ namespace mrchem { -using Orbital = mrcpp::ComplexFunction; - class QMOperator { public: QMOperator() = default; virtual ~QMOperator() { - if (prec() > 0.0) MSG_ERROR("Operator not properly cleared"); + if (prec() > 0.0) MSG_ERROR("QMOperator not properly cleared"); } double prec() { return this->apply_prec; } + bool isImag() { return this->imag; } friend RankZeroOperator; @@ -92,6 +96,7 @@ class QMOperator { virtual Orbital apply(Orbital inp) = 0; virtual Orbital dagger(Orbital inp) = 0; virtual QMOperatorVector apply(std::shared_ptr &O) = 0; + bool imag = false; // add imaginary unit prefactor, for faster application }; } // namespace mrchem diff --git a/src/qmoperators/QMPotential.cpp b/src/qmoperators/QMPotential.cpp index ada2860ef..c217a5e1b 100644 --- a/src/qmoperators/QMPotential.cpp +++ b/src/qmoperators/QMPotential.cpp @@ -27,11 +27,11 @@ #include #include "QMPotential.h" +#include "qmfunctions/Orbital.h" #include "QMDerivative.h" #include "QMIdentity.h" #include "QMSpin.h" -#include "qmfunctions/Orbital.h" #include "utils/print_utils.h" using mrcpp::FunctionTree; @@ -47,19 +47,19 @@ namespace mrchem { * * @param adap: extra refinement in output * - * Initializes the mrcpp::ComplexFunction with NULL pointers for both real and imaginary part. + * Initializes the mrcpp::CompFunction<3> with NULL pointers for both real and imaginary part. * These must be computed in setup() of derived classes. The initial output grid * in application will be a copy of the input orbital but NOT a copy of the * potential grid. The argument sets how many extra refinement levels is allowed * beyond this initial refinement. */ QMPotential::QMPotential(int adap, bool shared) - : mrcpp::ComplexFunction(0, -1, -1, shared) + : mrcpp::CompFunction<3>(0, shared) , QMOperator() , adap_build(adap) {} QMPotential::QMPotential(const QMPotential &inp) - : mrcpp::ComplexFunction(0, -1, -1, inp.isShared()) + : mrcpp::CompFunction<3>(0, inp.isShared()) , QMOperator() , adap_build(inp.adap_build) {} @@ -73,14 +73,13 @@ QMPotential::QMPotential(const QMPotential &inp) Orbital QMPotential::apply(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); - Orbital out = inp.paramCopy(); - calcRealPart(out, inp, false); - calcImagPart(out, inp, false); + Orbital out; + calc(out, inp, false); return out; } -/** @brief apply complex cojugate potential +/** @brief apply complex conjugate potential * * @param inp: orbital on which to apply * @@ -91,9 +90,7 @@ Orbital QMPotential::dagger(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); Orbital out = inp.paramCopy(); - calcRealPart(out, inp, true); - calcImagPart(out, inp, true); - + calc(out, inp, true); return out; } @@ -105,18 +102,17 @@ QMOperatorVector QMPotential::apply(QMOperator_p &O) { if (I) { // O == identity: skip it auto V_out = std::make_shared(*this); - mrcpp::cplxfunc::deep_copy(*V_out, *this); + mrcpp::deep_copy(*V_out, *this); out.push_back(V_out); } else if (V_inp) { // O == potential: merge into single potential auto V_out = std::make_shared(*this); - calcRealPart(*V_out, *V_inp, false); - calcImagPart(*V_out, *V_inp, false); + calc(*V_out, *V_inp, false); out.push_back(V_out); } else { // fallback: treat as individual operators auto V_out = std::make_shared(*this); - mrcpp::cplxfunc::deep_copy(*V_out, *this); + mrcpp::deep_copy(*V_out, *this); out.push_back(O); out.push_back(V_out); } @@ -128,71 +124,21 @@ QMOperatorVector QMPotential::apply(QMOperator_p &O) { * @param inp: input orbital * @param dagger: apply complex conjugate potential * - * Computes the real part of the output orbital. The initial output grid is a - * copy of the input orbital grid but NOT a copy of the potential grid. - */ -void QMPotential::calcRealPart(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp, bool dagger) { - int adap = this->adap_build; - double prec = this->apply_prec; - - if (out.hasReal()) MSG_ABORT("Output not empty"); - if (out.isShared()) MSG_ABORT("Cannot share this function"); - - mrcpp::ComplexFunction &V = *this; - if (V.hasReal() and inp.hasReal()) { - double coef = 1.0; - mrcpp::ComplexFunction tmp(false); - tmp.alloc(NUMBER::Real); - mrcpp::copy_grid(tmp.real(), inp.real()); - mrcpp::multiply(prec, tmp.real(), coef, V.real(), inp.real(), adap); - out.add(1.0, tmp); - } - if (V.hasImag() and inp.hasImag()) { - double coef = -1.0; - if (dagger) coef *= -1.0; - if (inp.conjugate()) coef *= -1.0; - mrcpp::ComplexFunction tmp(false); - tmp.alloc(NUMBER::Real); - mrcpp::copy_grid(tmp.real(), inp.imag()); - mrcpp::multiply(prec, tmp.real(), coef, V.imag(), inp.imag(), adap); - out.add(1.0, tmp); - } -} - -/** @brief compute imaginary part of output - * - * @param inp: input orbital - * @param dagger: apply complex conjugate potential - * - * Computes the imaginary part of the output orbital. The initial output grid is a + * Multiplies the potential with the orbital. The initial output grid is a * copy of the input orbital grid but NOT a copy of the potential grid. */ -void QMPotential::calcImagPart(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp, bool dagger) { +void QMPotential::calc(mrcpp::CompFunction<3> &out, mrcpp::CompFunction<3> &inp, bool dagger) { int adap = this->adap_build; double prec = this->apply_prec; - - if (out.hasImag()) MSG_ABORT("Output not empty"); + if (out.Ncomp() > 0) MSG_ABORT("Output not empty"); if (out.isShared()) MSG_ABORT("Cannot share this function"); + if (dagger and inp.iscomplex()) MSG_ERROR("Not implemented"); + if (inp.conjugate()) MSG_ERROR("Not implemented"); - mrcpp::ComplexFunction &V = *this; - if (V.hasReal() and inp.hasImag()) { - double coef = 1.0; - if (inp.conjugate()) coef *= -1.0; - mrcpp::ComplexFunction tmp(false); - tmp.alloc(NUMBER::Imag); - mrcpp::copy_grid(tmp.imag(), inp.imag()); - mrcpp::multiply(prec, tmp.imag(), coef, V.real(), inp.imag(), adap); - out.add(1.0, tmp); - } - if (V.hasImag() and inp.hasReal()) { - double coef = 1.0; - if (dagger) coef *= -1.0; - mrcpp::ComplexFunction tmp(false); - tmp.alloc(NUMBER::Imag); - mrcpp::copy_grid(tmp.imag(), inp.real()); - mrcpp::multiply(prec, tmp.imag(), coef, V.imag(), inp.real(), adap); - out.add(1.0, tmp); - } + mrcpp::CompFunction<3> &V = *this; + double coef = 1.0; + mrcpp::copy_grid(out, inp); + mrcpp::multiply(prec, out, coef, inp, V, adap); } } // namespace mrchem diff --git a/src/qmoperators/QMPotential.h b/src/qmoperators/QMPotential.h index 130f6a221..bef04de9f 100644 --- a/src/qmoperators/QMPotential.h +++ b/src/qmoperators/QMPotential.h @@ -33,7 +33,7 @@ * * @brief Operator defining a multiplicative potential * - * Inherits the general features of a complex function from mrcpp::ComplexFunction and + * Inherits the general features from mrcpp::CompFunction<3> and * implements the multiplication of this function with an Orbital. The actual * function representing the operator needs to be implemented in the derived * classes, where the *re and *im FunctionTree pointers should be assigned in @@ -43,7 +43,7 @@ namespace mrchem { -class QMPotential : public mrcpp::ComplexFunction, public QMOperator { +class QMPotential : public mrcpp::CompFunction<3>, public QMOperator { public: explicit QMPotential(int adap, bool shared = false); QMPotential(const QMPotential &pot); @@ -54,9 +54,9 @@ class QMPotential : public mrcpp::ComplexFunction, public QMOperator { int adap_build; ComplexDouble evalf(const mrcpp::Coord<3> &r) const override { - ComplexDouble out(0.0, 0.0), i(0.0, 1.0); - if (this->hasReal()) out += this->real().evalf(r); - if (this->hasImag()) out += i * this->imag().evalf(r); + ComplexDouble out(0.0, 0.0); + if (this->isreal()) out += this->real().evalf(r); + if (this->iscomplex()) out += this->complex().evalf(r); return out; } @@ -64,8 +64,7 @@ class QMPotential : public mrcpp::ComplexFunction, public QMOperator { Orbital dagger(Orbital inp) override; QMOperatorVector apply(std::shared_ptr &O) override; - void calcRealPart(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp, bool dagger); - void calcImagPart(mrcpp::ComplexFunction &out, mrcpp::ComplexFunction &inp, bool dagger); + void calc(mrcpp::CompFunction<3> &out, mrcpp::CompFunction<3> &inp, bool dagger); }; } // namespace mrchem diff --git a/src/qmoperators/QMSpin.cpp b/src/qmoperators/QMSpin.cpp index dec2d8755..141f304af 100644 --- a/src/qmoperators/QMSpin.cpp +++ b/src/qmoperators/QMSpin.cpp @@ -64,8 +64,8 @@ Orbital QMSpin::apply(Orbital inp) { MSG_ABORT("Cannot apply spin operator on paired orbital"); } - Orbital out = inp.paramCopy(); - mrcpp::cplxfunc::deep_copy(out, inp); + Orbital out; + mrcpp::deep_copy(out, inp); out.rescale(coef); // Flip spin for s_x and s_y @@ -106,7 +106,7 @@ Orbital QMAlpha::apply(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); Orbital out(SPIN::Alpha, 1, inp.getRank()); - if (inp.spin() == SPIN::Alpha || inp.spin() == SPIN::Paired) mrcpp::cplxfunc::deep_copy(out, inp); + if (inp.spin() == SPIN::Alpha || inp.spin() == SPIN::Paired) mrcpp::deep_copy(out, inp); return out; } @@ -115,7 +115,7 @@ Orbital QMAlpha::dagger(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); Orbital out(SPIN::Alpha, 1, inp.getRank()); - if (inp.spin() == SPIN::Alpha || inp.spin() == SPIN::Paired) mrcpp::cplxfunc::deep_copy(out, inp); + if (inp.spin() == SPIN::Alpha || inp.spin() == SPIN::Paired) mrcpp::deep_copy(out, inp); return out; } @@ -146,7 +146,7 @@ Orbital QMBeta::apply(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); Orbital out(SPIN::Beta, 1, inp.getRank()); - if (inp.spin() == SPIN::Beta || inp.spin() == SPIN::Paired) mrcpp::cplxfunc::deep_copy(out, inp); + if (inp.spin() == SPIN::Beta || inp.spin() == SPIN::Paired) mrcpp::deep_copy(out, inp); return out; } @@ -155,7 +155,7 @@ Orbital QMBeta::dagger(Orbital inp) { if (this->apply_prec < 0.0) MSG_ERROR("Uninitialized operator"); Orbital out(SPIN::Beta, 1, inp.getRank()); - if (inp.spin() == SPIN::Beta || inp.spin() == SPIN::Paired) mrcpp::cplxfunc::deep_copy(out, inp); + if (inp.spin() == SPIN::Beta || inp.spin() == SPIN::Paired) mrcpp::deep_copy(out, inp); return out; } diff --git a/src/qmoperators/QMSpin.h b/src/qmoperators/QMSpin.h index 9bda1a051..1f7513861 100644 --- a/src/qmoperators/QMSpin.h +++ b/src/qmoperators/QMSpin.h @@ -101,7 +101,7 @@ class QMAlpha final : public QMOperator { * @brief Spin beta operator * * Operator that acts as Identity when applied on beta (or paired) orbitals, - * and as Zero when applid on alpha orbitals. + * and as Zero when applied on alpha orbitals. * * Can be defined as: * diff --git a/src/qmoperators/one_electron/AZoraPotential.cpp b/src/qmoperators/one_electron/AZoraPotential.cpp index 3b2cb92ca..125f986dc 100644 --- a/src/qmoperators/one_electron/AZoraPotential.cpp +++ b/src/qmoperators/one_electron/AZoraPotential.cpp @@ -1,15 +1,15 @@ #include "AZoraPotential.h" -#include "mrchem.h" #include "chemistry/Molecule.h" #include "chemistry/Nucleus.h" -#include -#include -#include -#include -#include "utils/PolyInterpolator.h" +#include "mrchem.h" #include "qmoperators/QMOperator.h" #include "qmoperators/QMPotential.h" +#include "utils/PolyInterpolator.h" +#include +#include +#include +#include /** * @brief Read ZORA potential from file. Check if file exists and abort if it does not. @@ -17,8 +17,8 @@ * @param rGrid Vector containing the radial grid * @param vZora Vector containing the ZORA potential * @param kappa Vector containing the kappa parameter -*/ -void readZoraPotential(const std::string path, Eigen::VectorXd &rGrid, Eigen::VectorXd &vZora, Eigen::VectorXd &kappa){ + */ +void readZoraPotential(const std::string path, Eigen::VectorXd &rGrid, Eigen::VectorXd &vZora, Eigen::VectorXd &kappa) { std::vector r, v, k; bool file_exists = std::filesystem::exists(path); if (!file_exists) { @@ -40,60 +40,58 @@ void readZoraPotential(const std::string path, Eigen::VectorXd &rGrid, Eigen::Ve rGrid = Eigen::Map(r.data(), r.size()); vZora = Eigen::Map(v.data(), v.size()); kappa = Eigen::Map(k.data(), k.size()); - // The kappa function is half of what is defined in the paper Scalar + // The kappa function is half of what is defined in the paper Scalar // Relativistic Effects with Multiwavelets: Implementation and Benchmark // it is not used in the code, only the potential is used } namespace mrchem { - /** - * Initialize the azora potential based on the molecule. - * This method would typically setup the real and imaginary function trees - * representing the potential. - */ - void AZoraPotential::initAzoraPotential() { +/** + * Initialize the azora potential based on the molecule. + * This method would typically setup the real and imaginary function trees + * representing the potential. + */ +void AZoraPotential::initAzoraPotential() { - int n = nucs.size(); - Eigen::VectorXd rGrid, vZora, kappa; - atomicPotentials.clear(); + int n = nucs.size(); + Eigen::VectorXd rGrid, vZora, kappa; + atomicPotentials.clear(); - // std::vector atomicPotentials; + // std::vector atomicPotentials; - std::string element; - std::string filename; - for (int i = 0; i < n; i++) { - element = nucs[i].getElement().getSymbol(); - filename = this->azora_dir + '/' + element + ".txt"; - readZoraPotential(filename, rGrid, vZora, kappa); - interpolation_utils::PolyInterpolator potential_interpolator(rGrid, vZora); + std::string element; + std::string filename; + for (int i = 0; i < n; i++) { + element = nucs[i].getElement().getSymbol(); + filename = this->azora_dir + '/' + element + ".txt"; + readZoraPotential(filename, rGrid, vZora, kappa); + interpolation_utils::PolyInterpolator potential_interpolator(rGrid, vZora); - atomicPotentials.push_back(potential_interpolator); - } - // project(this->prec); + atomicPotentials.push_back(potential_interpolator); } + // project(this->prec); +} - void AZoraPotential::project(double proj_prec){ - if (isProjected) free(mrchem::NUMBER::Total); - mrcpp::ComplexFunction vtot; - this->prec = proj_prec; - auto chi_analytic = [this](const mrcpp::Coord<3>& r) { - return this->evalf_analytic(r); - }; - mrcpp::cplxfunc::project(vtot, chi_analytic, mrcpp::NUMBER::Real, proj_prec); - this->add(1.0, vtot); - isProjected = true; - } - - double AZoraPotential::evalf_analytic(const mrcpp::Coord<3>& r){ - double V = 0.0; - // Loop over all atoms: - for (int i = 0; i < this->atomicPotentials.size(); i++) { - mrcpp::Coord<3> r_i = nucs[i].getCoord(); - double rr = std::sqrt((r[0] - r_i[0]) * (r[0] - r_i[0]) + (r[1] - r_i[1]) * (r[1] - r_i[1]) + (r[2] - r_i[2]) * (r[2] - r_i[2])); - V += this->atomicPotentials[i].evalfLeftNoRightConstant(rr); - } - return 1 / (1 - V / (2.0 * c * c)) - 1; +void AZoraPotential::project(double proj_prec) { + if (isProjected) free(mrchem::NUMBER::Total); + mrcpp::CompFunction<3> vtot; + this->prec = proj_prec; + std::function &)> chi_analytic = [this](const mrcpp::Coord<3> &r) { return this->evalf_analytic(r); }; + mrcpp::project(vtot, chi_analytic, proj_prec); + this->add(1.0, vtot); + isProjected = true; +} + +double AZoraPotential::evalf_analytic(const mrcpp::Coord<3> &r) { + double V = 0.0; + // Loop over all atoms: + for (int i = 0; i < this->atomicPotentials.size(); i++) { + mrcpp::Coord<3> r_i = nucs[i].getCoord(); + double rr = std::sqrt((r[0] - r_i[0]) * (r[0] - r_i[0]) + (r[1] - r_i[1]) * (r[1] - r_i[1]) + (r[2] - r_i[2]) * (r[2] - r_i[2])); + V += this->atomicPotentials[i].evalfLeftNoRightConstant(rr); } + return 1 / (1 - V / (2.0 * c * c)) - 1; +} } // namespace mrchem diff --git a/src/qmoperators/one_electron/AZoraPotential.h b/src/qmoperators/one_electron/AZoraPotential.h index bb9dc7e16..f5df13eb4 100644 --- a/src/qmoperators/one_electron/AZoraPotential.h +++ b/src/qmoperators/one_electron/AZoraPotential.h @@ -1,9 +1,8 @@ #pragma once #include "chemistry/Nucleus.h" -#include -#include "utils/PolyInterpolator.h" #include "qmoperators/QMPotential.h" - +#include "utils/PolyInterpolator.h" +#include namespace mrchem { @@ -23,8 +22,8 @@ class AZoraPotential : public QMPotential { * @param adap Adaptive parameter from QMPotential. * @param shared Determines if the base potential is shared. */ - AZoraPotential(Nuclei nucs, int adap, std::string azora_dir, bool shared = false, double c = 137.035999084) - : QMPotential(adap, shared) { + AZoraPotential(Nuclei nucs, int adap, std::string azora_dir, bool shared = false, double c = 137.035999084) + : QMPotential(adap, shared) { this->nucs = nucs; this->c = c; this->azora_dir = azora_dir; @@ -35,8 +34,8 @@ class AZoraPotential : public QMPotential { * Copy constructor. * @param other The other instance to copy from. */ - AZoraPotential(const AZoraPotential& other) - : QMPotential(other) { + AZoraPotential(const AZoraPotential &other) + : QMPotential(other) { this->nucs = other.nucs; this->prec = other.prec; this->c = other.c; @@ -47,13 +46,13 @@ class AZoraPotential : public QMPotential { /** * Destructor. */ - virtual ~AZoraPotential(){ + virtual ~AZoraPotential() { free(mrchem::NUMBER::Total); isProjected = false; } // Delete copy assignment to prevent copying - AZoraPotential& operator=(const AZoraPotential&) = delete; + AZoraPotential &operator=(const AZoraPotential &) = delete; /** * Project the potential from the analytic function stored in this object. @@ -62,14 +61,14 @@ class AZoraPotential : public QMPotential { void project(double prec); protected: - Nuclei nucs; // The nuclei of the molecule - double prec; // The precision parameter - double c; // The speed of light + Nuclei nucs; // The nuclei of the molecule + double prec; // The precision parameter + double c; // The speed of light std::string azora_dir; // The directory containing the azora potential data std::vector atomicPotentials; bool isProjected = false; - double evalf_analytic(const mrcpp::Coord<3>& r); + double evalf_analytic(const mrcpp::Coord<3> &r); /** * Initialize the azora potential based on the molecule. diff --git a/src/qmoperators/one_electron/AngularMomentumOperator.h b/src/qmoperators/one_electron/AngularMomentumOperator.h index 3325a1b75..42c9720b1 100644 --- a/src/qmoperators/one_electron/AngularMomentumOperator.h +++ b/src/qmoperators/one_electron/AngularMomentumOperator.h @@ -46,6 +46,10 @@ class AngularMomentumOperator final : public RankOneOperator<3> { h[0].name() = "l[x]"; h[1].name() = "l[y]"; h[2].name() = "l[z]"; + h[0].setImag(p[0].isImag()); + h[1].setImag(p[1].isImag()); + h[2].setImag(p[2].isImag()); + imag = p[0].isImag(); } }; diff --git a/src/qmoperators/one_electron/DeltaOperator.h b/src/qmoperators/one_electron/DeltaOperator.h index cd619bf17..c5d8e1bb3 100644 --- a/src/qmoperators/one_electron/DeltaOperator.h +++ b/src/qmoperators/one_electron/DeltaOperator.h @@ -53,7 +53,7 @@ class DeltaOperator final : public RankZeroOperator { // Project analytic potential auto delta = std::make_shared(1); - mrcpp::cplxfunc::project(*delta, f, NUMBER::Real, proj_prec); + mrcpp::project<3>(*delta, f, proj_prec); // Invoke operator= to assign *this operator RankZeroOperator &h = (*this); diff --git a/src/qmoperators/one_electron/DistanceOperator.h b/src/qmoperators/one_electron/DistanceOperator.h index f0851f5d6..aaa4a0e2a 100644 --- a/src/qmoperators/one_electron/DistanceOperator.h +++ b/src/qmoperators/one_electron/DistanceOperator.h @@ -57,7 +57,7 @@ class DistanceOperator final : public RankZeroOperator { // Project analytic potential, building grid for 1/r auto r_pow = std::make_shared(1); - r_pow->alloc(NUMBER::Real); + r_pow->alloc(1); mrcpp::build_grid(r_pow->real(), nuc_func); mrcpp::project<3>(proj_prec, r_pow->real(), f); diff --git a/src/qmoperators/one_electron/H_B_dip.h b/src/qmoperators/one_electron/H_B_dip.h index fb8f2ffab..a4c4d01c5 100644 --- a/src/qmoperators/one_electron/H_B_dip.h +++ b/src/qmoperators/one_electron/H_B_dip.h @@ -59,6 +59,9 @@ class H_B_dip final : public RankOneOperator<3> { h[0].name() = "h_B_dip[x]"; h[1].name() = "h_B_dip[y]"; h[2].name() = "h_B_dip[z]"; + h[0].setImag(l[0].isImag()); + h[1].setImag(l[1].isImag()); + h[2].setImag(l[2].isImag()); } }; diff --git a/src/qmoperators/one_electron/HessianOperator.h b/src/qmoperators/one_electron/HessianOperator.h index 2fc049d84..f08d6f50b 100644 --- a/src/qmoperators/one_electron/HessianOperator.h +++ b/src/qmoperators/one_electron/HessianOperator.h @@ -41,4 +41,4 @@ class HessianOperator final : public RankOneOperator<6> { } }; -} \ No newline at end of file +} // namespace mrchem \ No newline at end of file diff --git a/src/qmoperators/one_electron/MomentumOperator.h b/src/qmoperators/one_electron/MomentumOperator.h index b45ae0ad4..fc63726fa 100644 --- a/src/qmoperators/one_electron/MomentumOperator.h +++ b/src/qmoperators/one_electron/MomentumOperator.h @@ -34,14 +34,15 @@ namespace mrchem { class MomentumOperator final : public RankOneOperator<3> { public: MomentumOperator(std::shared_ptr> D) - : MomentumOperator(NablaOperator(D, true)) {} + : MomentumOperator(NablaOperator(D, true)) {} // 2.610296212006e+02 + // : MomentumOperator(NablaOperator(D, false)) {} //7.500000129099e-01 MomentumOperator(NablaOperator D) { // Invoke operator= to assign *this operator RankOneOperator<3> &p = (*this); - p[0] = -1.0*D[0]; - p[1] = -1.0*D[1]; - p[2] = -1.0*D[2]; + p[0] = -1.0 * D[0]; + p[1] = -1.0 * D[1]; + p[2] = -1.0 * D[2]; p[0].name() = "p[x]"; p[1].name() = "p[y]"; p[2].name() = "p[z]"; diff --git a/src/qmoperators/one_electron/NablaOperator.h b/src/qmoperators/one_electron/NablaOperator.h index a58db1ab8..8f5d9589e 100644 --- a/src/qmoperators/one_electron/NablaOperator.h +++ b/src/qmoperators/one_electron/NablaOperator.h @@ -37,7 +37,6 @@ class NablaOperator final : public RankOneOperator<3> { auto d_x = std::make_shared(0, D, imag); auto d_y = std::make_shared(1, D, imag); auto d_z = std::make_shared(2, D, imag); - // Invoke operator= to assign *this operator RankOneOperator<3> &d = (*this); d[0] = d_x; diff --git a/src/qmoperators/one_electron/NuclearGradientOperator.h b/src/qmoperators/one_electron/NuclearGradientOperator.h index 7a89425ba..c4b8e5439 100644 --- a/src/qmoperators/one_electron/NuclearGradientOperator.h +++ b/src/qmoperators/one_electron/NuclearGradientOperator.h @@ -55,9 +55,9 @@ class NuclearGradientOperator final : public RankOneOperator<3> { auto z_rm3 = std::make_shared(1); // Project analytic potential - mrcpp::cplxfunc::project(*x_rm3, f_x, NUMBER::Real, proj_prec); - mrcpp::cplxfunc::project(*y_rm3, f_y, NUMBER::Real, proj_prec); - mrcpp::cplxfunc::project(*z_rm3, f_z, NUMBER::Real, proj_prec); + mrcpp::project<3>(*x_rm3, f_x, proj_prec); + mrcpp::project<3>(*y_rm3, f_y, proj_prec); + mrcpp::project<3>(*z_rm3, f_z, proj_prec); // Invoke operator= to assign *this operator RankOneOperator &v = (*this); diff --git a/src/qmoperators/one_electron/NuclearOperator.cpp b/src/qmoperators/one_electron/NuclearOperator.cpp index c0dd46815..b0a9f55b1 100644 --- a/src/qmoperators/one_electron/NuclearOperator.cpp +++ b/src/qmoperators/one_electron/NuclearOperator.cpp @@ -30,21 +30,21 @@ #include "NuclearOperator.h" -#include -#include -#include +#include +#include +#include "analyticfunctions/FiniteNucleusGaussian.h" +#include "analyticfunctions/FiniteNucleusSphere.h" #include "analyticfunctions/PointNucleusHFYGB.h" -#include "analyticfunctions/PointNucleusParabola.h" #include "analyticfunctions/PointNucleusMinimum.h" -#include "analyticfunctions/FiniteNucleusSphere.h" -#include "analyticfunctions/FiniteNucleusGaussian.h" +#include "analyticfunctions/PointNucleusParabola.h" +#include "pseudopotential/PPNucleus.h" +#include "pseudopotential/pseudopotential.h" #include "chemistry/chemistry_utils.h" #include "qmfunctions/Density.h" #include "qmoperators/QMPotential.h" -#include "utils/print_utils.h" #include "utils/math_utils.h" - +#include "utils/print_utils.h" using mrcpp::Printer; using mrcpp::Timer; @@ -65,6 +65,7 @@ NuclearOperator::NuclearOperator(const Nuclei &nucs, double proj_prec, double sm // Setup local analytic function Timer t_loc; NuclearFunction *f_loc = nullptr; + if (model == "point_like") { mrcpp::print::header(1, "Projecting nuclear potential (point-like HFYGB)"); f_loc = new PointNucleusHFYGB(); @@ -80,6 +81,9 @@ NuclearOperator::NuclearOperator(const Nuclei &nucs, double proj_prec, double sm } else if (model == "finite_sphere") { mrcpp::print::header(1, "Projecting nuclear potential (finite homogeneous sphere)"); f_loc = new FiniteNucleusSphere(); + } else if (model == "pp") { + mrcpp::print::header(1, "Projecting nuclear potential (Pseudo-potential)"); + f_loc = new PPNucleus(nucs); } else { MSG_ABORT("Invalid nuclear model : " << model); } @@ -99,8 +103,8 @@ NuclearOperator::NuclearOperator(const Nuclei &nucs, double proj_prec, double sm loc_prec /= pow(vol, 1.0 / 6.0); // norm of 1/r over the box ~ root_6(Volume) // Project local potential - mrcpp::ComplexFunction V_loc(false); - mrcpp::cplxfunc::project(V_loc, *f_loc, NUMBER::Real, loc_prec); + mrcpp::CompFunction<3> V_loc(false); + mrcpp::project(V_loc, *f_loc, loc_prec); t_loc.stop(); mrcpp::print::separator(1, '-'); print_utils::qmfunction(1, "Local potential", V_loc, t_loc); @@ -162,7 +166,7 @@ void NuclearOperator::setupLocalPotential(NuclearFunction &f_loc, const Nuclei & } } -void NuclearOperator::allreducePotential(double prec, mrcpp::ComplexFunction &V_tot, mrcpp::ComplexFunction &V_loc) const { +void NuclearOperator::allreducePotential(double prec, mrcpp::CompFunction<3> &V_tot, mrcpp::CompFunction<3> &V_loc) const { // Add up local contributions into the grand master mrcpp::mpi::reduce_function(prec, V_loc, mrcpp::mpi::comm_wrk); if (mrcpp::mpi::grand_master()) { @@ -170,7 +174,7 @@ void NuclearOperator::allreducePotential(double prec, mrcpp::ComplexFunction &V_ if (mrcpp::mpi::numerically_exact) V_loc.crop(prec); } - if (not V_tot.hasReal()) V_tot.alloc(NUMBER::Real); + V_tot.alloc(1); if (V_tot.isShared()) { int tag = 3141; // MPI grand master distributes to shared masters diff --git a/src/qmoperators/one_electron/NuclearOperator.h b/src/qmoperators/one_electron/NuclearOperator.h index b16afd461..2d63ed6ff 100644 --- a/src/qmoperators/one_electron/NuclearOperator.h +++ b/src/qmoperators/one_electron/NuclearOperator.h @@ -35,11 +35,15 @@ class NuclearOperator final : public RankZeroOperator { public: NuclearOperator(const Nuclei &nucs, double proj_prec, double smooth_prec = -1.0, bool mpi_share = false, const std::string &model = "point_like"); + inline void add(const NuclearOperator &op) { + this->V_func.add(1.0, op.V_func); + } + private: - mrcpp::ComplexFunction V_func; // The MW Function representation of the potential + mrcpp::CompFunction<3> V_func; // The MW Function representation of the potential void setupLocalPotential(NuclearFunction &f_loc, const Nuclei &nucs, double smooth_prec) const; - void allreducePotential(double prec, mrcpp::ComplexFunction &V_tot, mrcpp::ComplexFunction &V_loc) const; + void allreducePotential(double prec, mrcpp::CompFunction<3> &V_tot, mrcpp::CompFunction<3> &V_loc) const; }; } // namespace mrchem diff --git a/src/qmoperators/one_electron/PositionOperator.h b/src/qmoperators/one_electron/PositionOperator.h index ba301472a..2242a6b86 100644 --- a/src/qmoperators/one_electron/PositionOperator.h +++ b/src/qmoperators/one_electron/PositionOperator.h @@ -49,9 +49,9 @@ class PositionOperator : public RankOneOperator<3> { auto r_z = std::make_shared(1); // Project analytic potential (exact on root scale, thus no prec) - mrcpp::cplxfunc::project(*r_x, f_x, NUMBER::Real, -1.0); - mrcpp::cplxfunc::project(*r_y, f_y, NUMBER::Real, -1.0); - mrcpp::cplxfunc::project(*r_z, f_z, NUMBER::Real, -1.0); + mrcpp::project_real(*r_x, f_x, -1.0); + mrcpp::project_real(*r_y, f_y, -1.0); + mrcpp::project_real(*r_z, f_z, -1.0); // Invoke operator= to assign *this operator RankOneOperator &r = (*this); diff --git a/src/qmoperators/one_electron/ZoraOperator.cpp b/src/qmoperators/one_electron/ZoraOperator.cpp index 1a28d8ea0..50f973813 100644 --- a/src/qmoperators/one_electron/ZoraOperator.cpp +++ b/src/qmoperators/one_electron/ZoraOperator.cpp @@ -42,8 +42,7 @@ ZoraOperator::ZoraOperator(QMPotential &vz, double c, double proj_prec, bool inv double two_cc = 2.0 * c * c; std::shared_ptr k = std::make_shared(1); - mrcpp::cplxfunc::deep_copy(*k, vz); - + mrcpp::deep_copy(*k, vz); if (k->hasImag()) MSG_ERROR("Inverse of complex function in zora potential"); if (k->hasReal()) { mrcpp::refine_grid(k->real(), 1); @@ -62,7 +61,6 @@ ZoraOperator::ZoraOperator(QMPotential &vz, double c, double proj_prec, bool inv } else { chi.name() = "chi"; } - auto plevel = Printer::getPrintLevel(); print_utils::qmfunction(2, "ZORA operator (" + chi.name() + ")", *k, timer); } @@ -70,7 +68,7 @@ ZoraOperator::ZoraOperator(QMPotential &vz, double c, double proj_prec, bool inv * @brief Constructor for ZoraOperator used to construct an atomic zora operator * @param relativisticDampening shared pointer to QMPotential that contains the precompouted kappa function * @param name name of the operator should be either "kappa" or "kappa_inv" -*/ + */ ZoraOperator::ZoraOperator(std::shared_ptr relativisticDampening, std::string name) { RankZeroOperator &kappa = (*this); kappa = relativisticDampening; diff --git a/src/qmoperators/one_electron/ZoraOperator.h b/src/qmoperators/one_electron/ZoraOperator.h index 239ad87ff..48d5f6ad7 100644 --- a/src/qmoperators/one_electron/ZoraOperator.h +++ b/src/qmoperators/one_electron/ZoraOperator.h @@ -51,7 +51,6 @@ class ZoraOperator final : public RankZeroOperator { ZoraOperator(QMPotential &vz, double c, double proj_prec, bool inverse = false); ZoraOperator(std::shared_ptr relativisticDampening, std::string name); - }; } // namespace mrchem diff --git a/src/qmoperators/qmoperator_utils.cpp b/src/qmoperators/qmoperator_utils.cpp index fb149bb77..e5fdd668d 100644 --- a/src/qmoperators/qmoperator_utils.cpp +++ b/src/qmoperators/qmoperator_utils.cpp @@ -129,7 +129,7 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component(int d, MomentumOperator OrbitalVector dKet = p[d](ket); nNodes += orbital::get_n_nodes(dKet); sNodes += orbital::get_size_nodes(dKet); - T = orbital::calc_overlap_matrix(dKet); + T = mrcpp::calc_overlap_matrix(dKet); } else { OrbitalVector dBra = p[d](bra); OrbitalVector dKet = p[d](ket); @@ -137,7 +137,7 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component(int d, MomentumOperator nNodes += orbital::get_n_nodes(dKet); sNodes += orbital::get_size_nodes(dBra); sNodes += orbital::get_size_nodes(dKet); - T = orbital::calc_overlap_matrix(dBra, dKet); + T = mrcpp::calc_overlap_matrix(dBra, dKet); } if (d == 0) mrcpp::print::tree(2, "", nNodes, sNodes, timer.elapsed()); if (d == 1) mrcpp::print::tree(2, "", nNodes, sNodes, timer.elapsed()); @@ -156,7 +156,7 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component_symmetrized(int d, Momen OrbitalVector dKet = (V * p[d])(ket); nNodes += orbital::get_n_nodes(dKet); sNodes += orbital::get_size_nodes(dKet); - T = orbital::calc_overlap_matrix(dKet, dKet); + T = mrcpp::calc_overlap_matrix(dKet, dKet); } else { OrbitalVector dBra = (V * p[d])(bra); OrbitalVector dKet = (V * p[d])(ket); @@ -164,7 +164,7 @@ ComplexMatrix qmoperator::calc_kinetic_matrix_component_symmetrized(int d, Momen nNodes += orbital::get_n_nodes(dKet); sNodes += orbital::get_size_nodes(dBra); sNodes += orbital::get_size_nodes(dKet); - T = orbital::calc_overlap_matrix(dBra, dKet); + T = mrcpp::calc_overlap_matrix(dBra, dKet); } if (d == 0) mrcpp::print::tree(2, "", nNodes, sNodes, timer.elapsed()); if (d == 1) mrcpp::print::tree(2, "", nNodes, sNodes, timer.elapsed()); diff --git a/src/qmoperators/two_electron/CMakeLists.txt b/src/qmoperators/two_electron/CMakeLists.txt index 62a94ab26..29b17d4dd 100644 --- a/src/qmoperators/two_electron/CMakeLists.txt +++ b/src/qmoperators/two_electron/CMakeLists.txt @@ -13,4 +13,5 @@ target_sources(mrchem ${CMAKE_CURRENT_SOURCE_DIR}/ReactionPotential.cpp ${CMAKE_CURRENT_SOURCE_DIR}/ReactionPotentialD1.cpp ${CMAKE_CURRENT_SOURCE_DIR}/ReactionPotentialD2.cpp + ${CMAKE_CURRENT_SOURCE_DIR}/two_electron_utils.cpp ) diff --git a/src/qmoperators/two_electron/CoulombPotential.cpp b/src/qmoperators/two_electron/CoulombPotential.cpp index 26309f073..84f8de287 100644 --- a/src/qmoperators/two_electron/CoulombPotential.cpp +++ b/src/qmoperators/two_electron/CoulombPotential.cpp @@ -87,8 +87,8 @@ void CoulombPotential::setup(double prec) { // Keep each local contribution a bit // more precise than strictly necessary setupLocalDensity(0.1 * prec); - mrcpp::ComplexFunction V = setupLocalPotential(0.1 * prec); - allreducePotential(0.1 * prec, V); + mrcpp::CompFunction<3> V = setupLocalPotential(0.1 * prec); + allreducePotential(V); } if (plevel == 2) print_utils::qmfunction(2, "Coulomb operator", *this, timer); mrcpp::print::footer(3, timer, 2); @@ -100,9 +100,9 @@ void CoulombPotential::setup(double prec) { * The operator can now be reused after another setup. */ void CoulombPotential::clear() { - mrcpp::ComplexFunction::free(NUMBER::Total); // delete FunctionTree pointers - this->density.free(NUMBER::Total); // delete FunctionTree pointers - clearApplyPrec(); // apply_prec = -1 + mrcpp::CompFunction<3>::free(); // delete FunctionTree pointers + this->density.free(); // delete FunctionTree pointers + clearApplyPrec(); // apply_prec = -1 } /** @brief compute Coulomb potential @@ -116,18 +116,17 @@ void CoulombPotential::setupGlobalPotential(double prec) { if (this->poisson == nullptr) MSG_ERROR("Poisson operator not initialized"); PoissonOperator &P = *this->poisson; - mrcpp::ComplexFunction &V = *this; - mrcpp::ComplexFunction &rho = this->density; + mrcpp::CompFunction<3> &V = *this; + mrcpp::CompFunction<3> &rho = this->density; - if (V.hasReal()) MSG_ERROR("Potential not properly cleared"); - if (V.hasImag()) MSG_ERROR("Potential not properly cleared"); + if (V.getNNodes() > 8) MSG_ERROR("Potential not properly cleared"); // Adjust precision by system size double abs_prec = prec / rho.norm(); bool need_to_apply = not(V.isShared()) or mrcpp::mpi::share_master(); Timer timer; - V.alloc(NUMBER::Real); + V.alloc(1); if (need_to_apply) mrcpp::apply(abs_prec, V.real(), P, rho.real()); mrcpp::mpi::share_function(V, 0, 22445, mrcpp::mpi::comm_share); print_utils::qmfunction(3, "Compute global potential", V, timer); @@ -140,37 +139,35 @@ void CoulombPotential::setupGlobalPotential(double prec) { * This will compute the Coulomb potential by application o the Poisson operator * to the precomputed electron density. */ -mrcpp::ComplexFunction CoulombPotential::setupLocalPotential(double prec) { +mrcpp::CompFunction<3> CoulombPotential::setupLocalPotential(double prec) { if (this->poisson == nullptr) MSG_ERROR("Poisson operator not initialized"); PoissonOperator &P = *this->poisson; - OrbitalVector &Phi = *this->orbitals; - mrcpp::ComplexFunction &rho = this->density; - - // Adjust precision by system size - double abs_prec = prec / orbital::get_electron_number(Phi); + mrcpp::CompFunction<3> &rho = this->density; Timer timer; - mrcpp::ComplexFunction V(false); - V.alloc(NUMBER::Real); - mrcpp::apply(abs_prec, V.real(), P, rho.real()); + mrcpp::CompFunction<3> V(false); + V.alloc(1); + // We use absolute precision, so that the final precision does not dependend + // on the number of local orbitals + mrcpp::apply(prec, V.real(), P, rho.real(), -1, true); print_utils::qmfunction(3, "Compute local potential", V, timer); return V; } -void CoulombPotential::allreducePotential(double prec, mrcpp::ComplexFunction &V_loc) { +void CoulombPotential::allreducePotential(mrcpp::CompFunction<3> &V_loc) { Timer t_com; - mrcpp::ComplexFunction &V_tot = *this; - OrbitalVector &Phi = *this->orbitals; + mrcpp::CompFunction<3> &V_tot = *this; - double abs_prec = prec / orbital::get_electron_number(Phi); + // We do not expect the V_loc to cancel out, therefore we keep everything (no crop) + double prec = -1.0; // Add up local contributions into the grand master - mrcpp::mpi::reduce_function(abs_prec, V_loc, mrcpp::mpi::comm_wrk); + mrcpp::mpi::reduce_function(prec, V_loc, mrcpp::mpi::comm_wrk); - if (not V_tot.hasReal()) V_tot.alloc(NUMBER::Real); + V_tot.alloc(1); if (V_tot.isShared()) { int tag = 3141; // MPI grand master distributes to shared masters diff --git a/src/qmoperators/two_electron/CoulombPotential.h b/src/qmoperators/two_electron/CoulombPotential.h index 5eb1157af..32468191b 100644 --- a/src/qmoperators/two_electron/CoulombPotential.h +++ b/src/qmoperators/two_electron/CoulombPotential.h @@ -65,7 +65,7 @@ class CoulombPotential : public QMPotential { auto &getPoisson() { return this->poisson; } auto &getDensity() { return this->density; } - bool hasDensity() const { return (this->density.squaredNorm() < 0.0) ? false : true; } + bool hasDensity() const { return (this->density.getSquareNorm() <= 0.0) ? false : true; } void setup(double prec) override; void clear() override; @@ -74,8 +74,8 @@ class CoulombPotential : public QMPotential { virtual void setupLocalDensity(double prec) {} void setupGlobalPotential(double prec); - mrcpp::ComplexFunction setupLocalPotential(double prec); - void allreducePotential(double prec, mrcpp::ComplexFunction &V_loc); + mrcpp::CompFunction<3> setupLocalPotential(double prec); + void allreducePotential(mrcpp::CompFunction<3> &V_loc); }; } // namespace mrchem diff --git a/src/qmoperators/two_electron/ExchangePotential.cpp b/src/qmoperators/two_electron/ExchangePotential.cpp index 296ab00c2..0dab3594d 100644 --- a/src/qmoperators/two_electron/ExchangePotential.cpp +++ b/src/qmoperators/two_electron/ExchangePotential.cpp @@ -29,7 +29,6 @@ #include "ExchangePotential.h" #include "qmfunctions/Orbital.h" -#include "qmfunctions/OrbitalIterator.h" #include "qmfunctions/orbital_utils.h" #include "utils/print_utils.h" @@ -59,7 +58,7 @@ ExchangePotential::ExchangePotential(PoissonOperator_p P, OrbitalVector_p Phi, d */ void ExchangePotential::rotate(const ComplexMatrix &U) { if (this->exchange.size() == 0) return; - mrcpp::mpifuncvec::rotate(this->exchange, U, this->apply_prec); + mrcpp::rotate(this->exchange, U, this->apply_prec); // NOTE: The following MPI point is currently NOT implemented! // @@ -79,31 +78,33 @@ void ExchangePotential::rotate(const ComplexMatrix &U) { * this-> is the orbital defining the operator whereas the input orbital (orb) is the one * the operator is applied to * - * Occupancy: Single/Double + * Occupancy: Single/Doublemsg_err * Spin: alpha/beta * * K (this->) | orb (input) | factor * alpha | alpha | 1.0 * alpha | beta | 0.0 - * alpha | double | 0.5 + * alpha | double | err * ------------------------------- * beta | alpha | 0.0 * beta | beta | 1.0 - * beta | double | 0.5 + * beta | double | err * ------------------------------- - * double | alpha | 1.0 - * double | beta | 1.0 - * double | double | 1.0 + * double | alpha | err + * double | beta | err + * double | double | 0.5 * */ double ExchangePotential::getSpinFactor(Orbital phi_i, Orbital phi_j) const { - double out = 0.0; - if (phi_i.spin() == SPIN::Paired) - out = 1.0; - else if (phi_j.spin() == SPIN::Paired) - out = 0.5; + double out = 0.0; + if (phi_i.spin() == SPIN::Paired && phi_j.spin() == SPIN::Paired) + // this is now 0.5 instead of 1.0 to cancel out the occupancies that have been added into the XX calculation + out = 0.5; else if (phi_i.spin() == phi_j.spin()) out = 1.0; + else if (phi_i.spin() == SPIN::Paired || phi_j.spin() == SPIN::Paired) + // j_fac is not used correctly (assumes symmetry) for this option to function, so we want to raise an error message + MSG_ABORT("Mismatch in paired/unpaired spins"); return out; } @@ -171,47 +172,48 @@ void ExchangePotential::calcExchange_kij(double prec, Orbital phi_k, Orbital phi // if the product is smaller than the target precision, // the result is expected to be negligible Timer timer_ij; - Orbital rho_ij = phi_i.paramCopy(); - mrcpp::cplxfunc::multiply(rho_ij, phi_i.dagger(), phi_j, prec_m1, true, true); + Orbital rho_ij = phi_i.paramCopy(true); + mrcpp::multiply(rho_ij, phi_i, phi_j, prec_m1, true, true, true); timer_ij.stop(); if (rho_ij.norm() < prec) return; - auto N_i = phi_i.getNNodes(NUMBER::Total); - auto N_j = phi_j.getNNodes(NUMBER::Total); - auto N_ij = rho_ij.getNNodes(NUMBER::Total); + auto N_i = phi_i.getNNodes(); + auto N_j = phi_j.getNNodes(); + auto N_ij = rho_ij.getNNodes(); auto norm_ij = rho_ij.norm(); + // For now we assume all phi are complex or all ar real. - // prepare vector used to steer precision of Poisson application - mrcpp::FunctionTreeVector<3> phi_opt_vec; - if (phi_k.hasReal()) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_k.real())); - if (phi_k.hasImag()) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_k.imag())); - - if (phi_j.hasReal() and &phi_j != &phi_k) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_j.real())); - if (phi_j.hasImag() and &phi_j != &phi_k) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_j.imag())); - - if (phi_i.hasReal() and &phi_i != &phi_k and &phi_i != &phi_j) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_i.real())); - if (phi_i.hasImag() and &phi_i != &phi_k and &phi_i != &phi_j) phi_opt_vec.push_back(std::make_tuple(1.0, &phi_i.imag())); + bool RealOrbitals = phi_i.isreal(); + // prepare vector used to steer precision of Poisson application + mrcpp::FunctionTreeVector<3, double> phi_opt_vec_real; + mrcpp::FunctionTreeVector<3, ComplexDouble> phi_opt_vec_cplx; + if (RealOrbitals) { + if (phi_k.isreal() and phi_k.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, phi_k.CompD[0]); + if (phi_j.isreal() and &phi_j != &phi_k and phi_j.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, phi_j.CompD[0]); + if (phi_i.isreal() and &phi_i != &phi_k and &phi_i != &phi_j and phi_i.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, phi_i.CompD[0]); + } else { + if (phi_k.iscomplex()) phi_opt_vec_cplx.emplace_back(1.0, phi_k.CompC[0]); + if (phi_j.iscomplex() and &phi_j != &phi_k) phi_opt_vec_cplx.emplace_back(1.0, phi_j.CompC[0]); + if (phi_i.iscomplex() and &phi_i != &phi_k and &phi_i != &phi_j) phi_opt_vec_cplx.emplace_back(1.0, phi_i.CompC[0]); + } // compute V_ij = P[rho_ij] Timer timer_p; - Orbital V_ij = rho_ij.paramCopy(); - if (rho_ij.hasReal()) { - V_ij.alloc(NUMBER::Real); - mrcpp::apply(prec_p, V_ij.real(), P, rho_ij.real(), phi_opt_vec, -1, true); - } - if (rho_ij.hasImag()) { - V_ij.alloc(NUMBER::Imag); - mrcpp::apply(prec_p, V_ij.imag(), P, rho_ij.imag(), phi_opt_vec, -1, true); + Orbital V_ij = rho_ij.paramCopy(true); + if (RealOrbitals) { + mrcpp::apply(prec_p, *V_ij.CompD[0], P, *rho_ij.CompD[0], phi_opt_vec_real, -1, true); + } else { + mrcpp::apply(prec_p, *V_ij.CompC[0], P, *rho_ij.CompC[0], phi_opt_vec_cplx, -1, true); } - rho_ij.release(); + rho_ij.free(); timer_p.stop(); - auto N_p = V_ij.getNNodes(NUMBER::Total); + auto N_p = V_ij.getNNodes(); auto norm_p = V_ij.norm(); // compute out_kij = phi_k * V_ij Timer timer_kij; - mrcpp::cplxfunc::multiply(out_kij, phi_k, V_ij, prec_m2, true, true); - auto N_kij = out_kij.getNNodes(NUMBER::Total); + mrcpp::multiply(out_kij, phi_k, V_ij, prec_m2, true, true); + auto N_kij = out_kij.getNNodes(); auto norm_kij = out_kij.norm(); timer_kij.stop(); @@ -220,8 +222,8 @@ void ExchangePotential::calcExchange_kij(double prec, Orbital phi_k, Orbital phi auto N_jji = 0; auto norm_jji = 0.0; if (out_jji != nullptr) { - mrcpp::cplxfunc::multiply(*out_jji, phi_j, V_ij.dagger(), prec_m2, true, true); - N_jji = out_jji->getNNodes(NUMBER::Total); + mrcpp::multiply(*out_jji, V_ij, phi_j, prec_m2, true, true, true); + N_jji = out_jji->getNNodes(); norm_jji = out_jji->norm(); } timer_jji.stop(); diff --git a/src/qmoperators/two_electron/ExchangePotentialD1.cpp b/src/qmoperators/two_electron/ExchangePotentialD1.cpp index c77d20d1a..bc2e10fce 100644 --- a/src/qmoperators/two_electron/ExchangePotentialD1.cpp +++ b/src/qmoperators/two_electron/ExchangePotentialD1.cpp @@ -29,7 +29,6 @@ #include "ExchangePotentialD1.h" #include "qmfunctions/Orbital.h" -#include "qmfunctions/OrbitalIterator.h" #include "qmfunctions/orbital_utils.h" #include "utils/print_utils.h" @@ -59,7 +58,7 @@ void ExchangePotentialD1::setupBank() { mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); OrbitalVector &Phi = *this->orbitals; for (int i = 0; i < Phi.size(); i++) { - if (mrcpp::mpi::my_orb(i)) PhiBank.put_func(i, Phi[i]); + if (mrcpp::mpi::my_func(i)) PhiBank.put_func(i, Phi[i]); } mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); mrcpp::print::time(3, "Setting up exchange bank", timer); @@ -86,7 +85,7 @@ int ExchangePotentialD1::testInternal(Orbital phi_p) const { int out = -1; if (Kphi.size() == Phi.size()) { for (int i = 0; i < Phi.size(); i++) { - if (&Phi[i].real() == &phi_p.real() and &Phi[i].imag() == &phi_p.imag()) { + if (Phi[i].CompD[0] == phi_p.CompD[0] and Phi[i].CompC[0] == phi_p.CompC[0]) { out = i; break; } @@ -103,14 +102,14 @@ int ExchangePotentialD1::testInternal(Orbital phi_p) const { * particular exchange contribution has been precomputed. */ Orbital ExchangePotentialD1::apply(Orbital phi_p) { - Orbital out_p = phi_p.paramCopy(); + Orbital out_p = phi_p.paramCopy(true); if (this->apply_prec < 0.0) { MSG_ERROR("Uninitialized operator"); return out_p; } int i = testInternal(phi_p); if (i < 0) { - if (not mrcpp::mpi::my_orb(phi_p)) { + if (not mrcpp::mpi::my_func(phi_p)) { MSG_WARN("Not computing exchange contributions that are not mine"); return out_p; } @@ -156,10 +155,13 @@ void ExchangePotentialD1::setupInternal(double prec) { Timer t_diag; int i = 0; for (auto &phi_i : Phi) { - Orbital ex_iii(phi_i.spin(), phi_i.occ(), phi_i.getRank()); + Orbital ex_iii = phi_i.paramCopy(); t_calc.resume(); - if (mrcpp::mpi::my_orb(i)) calcExchange_kij(precf, phi_i, phi_i, phi_i, ex_iii); + if (mrcpp::mpi::my_func(i)) calcExchange_kij(precf, phi_i, phi_i, phi_i, ex_iii); t_calc.stop(); + // we didn't need to call this before, but now it's needed to get the factor of 1/2 in the restricted case + double i_fac = getSpinFactor(phi_i, phi_i); + ex_iii.rescale(i_fac * phi_i.occ()); Ex.push_back(ex_iii); i++; } @@ -242,7 +244,7 @@ void ExchangePotentialD1::setupInternal(double prec) { task = tasksMaster.next_task(); if (task < 0) break; // we fetch all required i (but only one j at a time) - OrbitalVector iorb_vec; + std::vector iorb_vec; int i0 = -1; for (int i = 0; i < itasks[task].size(); i++) { int iorb = itasks[task][i]; @@ -268,13 +270,13 @@ void ExchangePotentialD1::setupInternal(double prec) { } else phi_j = Phi[jorb]; t_orb.stop(); - std::vector iijfunc_vec; - ComplexVector coef_vec(N); + std::vector> iijfunc_vec; + std::vector coef_vec(N); for (int i = 0; i < iorb_vec.size(); i++) { int iorb = itasks[task][i]; Orbital &phi_i = iorb_vec[i]; - Orbital ex_jji = phi_i.paramCopy(); - Orbital ex_iij = phi_j.paramCopy(); + Orbital ex_jji = phi_i.paramCopy(true); + Orbital ex_iij = phi_j.paramCopy(true); // compute K_iij and K_jji in one operation double j_fac = getSpinFactor(phi_i, phi_j); @@ -282,7 +284,7 @@ void ExchangePotentialD1::setupInternal(double prec) { t_calc.resume(); calcExchange_kij(precf, phi_i, phi_i, phi_j, ex_iij, &ex_jji); t_calc.stop(); - if (ex_iij.norm() > prec) coef_vec[iijfunc_vec.size()] = j_fac; + if (ex_iij.norm() > prec) coef_vec[iijfunc_vec.size()] = j_fac * phi_i.occ(); t_snd.resume(); if (mrcpp::mpi::bank_size > 0) { // store ex_jji @@ -290,16 +292,15 @@ void ExchangePotentialD1::setupInternal(double prec) { if (ex_jji.norm() > prec) ExBank.put_func(iorb + jorb * N, ex_jji); if (ex_jji.norm() > prec) tasksMaster.put_readytask(iorb, jorb); } else { - Ex[iorb].add(j_fac, ex_jji); - Ex[jorb].add(j_fac, ex_iij); + Ex[iorb].add(j_fac * phi_j.occ(), ex_jji); + Ex[jorb].add(j_fac * phi_i.occ(), ex_iij); } - ex_jji.free(NUMBER::Total); + ex_jji.free(); t_snd.stop(); } Timer timerx; // fetch ready contributions to ex_j from others std::vector iVec = tasksMaster.get_readytask(jorb, 1); - int lastsize = iVec.size(); for (int iorb : iVec) { t_get.resume(); Orbital ex_rcv; @@ -307,18 +308,17 @@ void ExchangePotentialD1::setupInternal(double prec) { t_get.stop(); if (not found) MSG_ERROR("Exchange not found"); double j_fac = getSpinFactor(ex_rcv, phi_j); - coef_vec[iijfunc_vec.size()] = j_fac; + coef_vec[iijfunc_vec.size()] = j_fac * Phi[j].occ(); iijfunc_vec.push_back(ex_rcv); } // add all contributions to ex_j, if (mrcpp::mpi::bank_size > 0 and iijfunc_vec.size() > 0) { - Orbital ex_j = phi_j.paramCopy(); + Orbital ex_j = phi_j.paramCopy(true); t_add.resume(); - mrcpp::cplxfunc::linear_combination(ex_j, coef_vec, iijfunc_vec, prec); + mrcpp::linear_combination(ex_j, coef_vec, iijfunc_vec, prec); t_add.stop(); // ex_j is sent to Bank if (ex_j.hasReal() or ex_j.hasImag()) { - auto tT = timerx.elapsed(); t_snd.resume(); ex_j.crop(prec); if (ex_j.norm() > prec) { @@ -327,11 +327,11 @@ void ExchangePotentialD1::setupInternal(double prec) { tasksMaster.put_readytask(jorb, i0 + N); } t_snd.stop(); - ex_j.free(NUMBER::Total); + ex_j.free(); } else if (iijfunc_vec.size() > 0) { MSG_ERROR("Exchange exists but has no real and no Imag parts"); } - for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(NUMBER::Total); + for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(); } } } @@ -342,10 +342,10 @@ void ExchangePotentialD1::setupInternal(double prec) { t_wait.stop(); for (int j = 0; j < N; j++) { - if (not mrcpp::mpi::my_orb(j) or mrcpp::mpi::bank_size == 0) continue; // fetch only own j + if (not mrcpp::mpi::my_func(j) or mrcpp::mpi::bank_size == 0) continue; // fetch only own j std::vector iVec = tasksMaster.get_readytask(j, 1); - std::vector iijfunc_vec; - ComplexVector coef_vec(N); + std::vector> iijfunc_vec; + std::vector coef_vec(N); int tot = 0; int totmax = 2 * block_size; for (int i : iVec) { @@ -355,18 +355,18 @@ void ExchangePotentialD1::setupInternal(double prec) { int found = ExBank.get_func_del(j + i * N, ex_rcv); t_get.stop(); double j_fac = getSpinFactor(ex_rcv, Phi[j]); - coef_vec[iijfunc_vec.size()] = j_fac; + coef_vec[iijfunc_vec.size()] = j_fac * Phi[j].occ(); iijfunc_vec.push_back(ex_rcv); if (not found) MSG_ERROR("My Exchange not found in Bank"); tot++; if (tot >= totmax) { // we sum the contributions so far before fetching new ones t_add.resume(); - auto tmp_j = Ex[j].paramCopy(); - mrcpp::cplxfunc::linear_combination(tmp_j, coef_vec, iijfunc_vec, prec); + auto tmp_j = Ex[j].paramCopy(true); + mrcpp::linear_combination(tmp_j, coef_vec, iijfunc_vec, prec); Ex[j].add(1.0, tmp_j); - tmp_j.free(NUMBER::Total); - for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(NUMBER::Total); + tmp_j.free(); + for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(); iijfunc_vec.clear(); Ex[j].crop(prec); t_add.stop(); @@ -375,11 +375,11 @@ void ExchangePotentialD1::setupInternal(double prec) { } if (iijfunc_vec.size() > 0) { t_add.resume(); - auto tmp_j = Ex[j].paramCopy(); - mrcpp::cplxfunc::linear_combination(tmp_j, coef_vec, iijfunc_vec, prec); + auto tmp_j = Ex[j].paramCopy(true); + mrcpp::linear_combination(tmp_j, coef_vec, iijfunc_vec, prec); Ex[j].add(1.0, tmp_j); - tmp_j.free(NUMBER::Total); - for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(NUMBER::Total); + tmp_j.free(); + for (int jj = 0; jj < iijfunc_vec.size(); jj++) iijfunc_vec[jj].free(); Ex[j].crop(prec); t_add.stop(); } @@ -419,27 +419,27 @@ Orbital ExchangePotentialD1::calcExchange(Orbital phi_p) { // adjust precision since we sum over orbitals precf /= std::min(10.0, std::sqrt(1.0 * Phi.size())); - std::vector func_vec; + std::vector> func_vec; std::vector coef_vec; for (int i = 0; i < Phi.size(); i++) { - Orbital &phi_i = Phi[i]; - if (not mrcpp::mpi::my_orb(i)) PhiBank.get_func(i, phi_i, 1); + Orbital phi_i(Phi[i]); + if (not mrcpp::mpi::my_func(i)) PhiBank.get_func(i, phi_i, 1); - double spin_fac = getSpinFactor(phi_i, phi_p); + double spin_fac = phi_i.occ() * getSpinFactor(phi_i, phi_p); if (std::abs(spin_fac) >= mrcpp::MachineZero) { - Orbital ex_iip = phi_p.paramCopy(); + Orbital ex_iip = phi_p.paramCopy(true); calcExchange_kij(precf, phi_i, phi_i, phi_p, ex_iip); - coef_vec.push_back(spin_fac / phi_i.squaredNorm()); + coef_vec.push_back(spin_fac / phi_i.getSquareNorm()); func_vec.push_back(ex_iip); } - if (not mrcpp::mpi::my_orb(i)) phi_i.free(NUMBER::Total); + if (not mrcpp::mpi::my_func(i)) phi_i.free(); } // compute ex_p = sum_i c_i*ex_iip - Orbital ex_p = phi_p.paramCopy(); - Eigen::Map coefs(coef_vec.data(), coef_vec.size()); - mrcpp::cplxfunc::linear_combination(ex_p, coefs, func_vec, prec); + Orbital ex_p = phi_p.paramCopy(true); + // Eigen::Map coefs(coef_vec.data(), coef_vec.size()); + mrcpp::linear_combination(ex_p, coef_vec, func_vec, prec); print_utils::qmfunction(4, "Applied exchange", ex_p, timer); return ex_p; } diff --git a/src/qmoperators/two_electron/ExchangePotentialD1.h b/src/qmoperators/two_electron/ExchangePotentialD1.h index 82764c7b6..8afeffd0d 100644 --- a/src/qmoperators/two_electron/ExchangePotentialD1.h +++ b/src/qmoperators/two_electron/ExchangePotentialD1.h @@ -54,7 +54,7 @@ class ExchangePotentialD1 final : public ExchangePotential { private: mrcpp::BankAccount PhiBank; // to put the Orbitals void setupBank() override; - void clearBank(); + void clearBank() override; int testInternal(Orbital phi_p) const override; void setupInternal(double prec) override; Orbital calcExchange(Orbital phi_p); diff --git a/src/qmoperators/two_electron/ExchangePotentialD2.cpp b/src/qmoperators/two_electron/ExchangePotentialD2.cpp index e263b7fe3..9d2720399 100644 --- a/src/qmoperators/two_electron/ExchangePotentialD2.cpp +++ b/src/qmoperators/two_electron/ExchangePotentialD2.cpp @@ -29,7 +29,6 @@ #include "ExchangePotentialD2.h" #include "qmfunctions/Orbital.h" -#include "qmfunctions/OrbitalIterator.h" #include "qmfunctions/orbital_utils.h" #include "utils/print_utils.h" @@ -63,15 +62,15 @@ void ExchangePotentialD2::setupBank() { mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); OrbitalVector &Phi = *this->orbitals; for (int i = 0; i < Phi.size(); i++) { - if (mrcpp::mpi::my_orb(Phi[i])) PhiBank.put_func(i, Phi[i]); + if (mrcpp::mpi::my_func(Phi[i])) PhiBank.put_func(i, Phi[i]); } OrbitalVector &X = *this->orbitals_x; for (int i = 0; i < X.size(); i++) { - if (mrcpp::mpi::my_orb(X[i])) XBank.put_func(i, X[i]); + if (mrcpp::mpi::my_func(X[i])) XBank.put_func(i, X[i]); } OrbitalVector &Y = *this->orbitals_y; for (int i = 0; i < Y.size(); i++) { - if (mrcpp::mpi::my_orb(Y[i])) YBank.put_func(i, Y[i]); + if (mrcpp::mpi::my_func(Y[i])) YBank.put_func(i, Y[i]); } mrcpp::mpi::barrier(mrcpp::mpi::comm_wrk); mrcpp::print::time(3, "Setting up exchange bank", timer); @@ -97,7 +96,7 @@ void ExchangePotentialD2::clearBank() { Orbital ExchangePotentialD2::apply(Orbital phi_p) { if (this->apply_prec < 0.0) { MSG_ERROR("Uninitialized operator"); - return phi_p.paramCopy(); + return phi_p.paramCopy(true); } Timer timer; @@ -111,37 +110,37 @@ Orbital ExchangePotentialD2::apply(Orbital phi_p) { // adjust precision since we sum over orbitals precf /= std::sqrt(1 * Phi.size()); - std::vector func_vec; + std::vector> func_vec; std::vector coef_vec; for (int i = 0; i < Phi.size(); i++) { - Orbital &phi_i = Phi[i]; - Orbital &x_i = X[i]; - Orbital &y_i = Y[i]; + Orbital phi_i(Phi[i]); + Orbital x_i(X[i]); + Orbital y_i(Y[i]); - if (not mrcpp::mpi::my_orb(phi_i)) PhiBank.get_func(i, phi_i, 1); - if (not mrcpp::mpi::my_orb(x_i)) XBank.get_func(i, x_i, 1); - if (not mrcpp::mpi::my_orb(y_i)) YBank.get_func(i, y_i, 1); + if (not mrcpp::mpi::my_func(phi_i)) PhiBank.get_func(i, phi_i, 1); + if (not mrcpp::mpi::my_func(x_i)) XBank.get_func(i, x_i, 1); + if (not mrcpp::mpi::my_func(y_i)) YBank.get_func(i, y_i, 1); double spin_fac = getSpinFactor(phi_i, phi_p); if (std::abs(spin_fac) >= mrcpp::MachineZero) { - Orbital ex_xip = phi_p.paramCopy(); - Orbital ex_iyp = phi_p.paramCopy(); + Orbital ex_xip = phi_p.paramCopy(true); + Orbital ex_iyp = phi_p.paramCopy(true); calcExchange_kij(precf, x_i, phi_i, phi_p, ex_xip); calcExchange_kij(precf, phi_i, y_i, phi_p, ex_iyp); func_vec.push_back(ex_xip); func_vec.push_back(ex_iyp); - coef_vec.push_back(spin_fac / phi_i.squaredNorm()); - coef_vec.push_back(spin_fac / phi_i.squaredNorm()); + coef_vec.push_back(spin_fac * phi_i.occ() / phi_i.getSquareNorm()); + coef_vec.push_back(spin_fac * phi_i.occ() / phi_i.getSquareNorm()); } - if (not mrcpp::mpi::my_orb(phi_i)) phi_i.free(NUMBER::Total); - if (not mrcpp::mpi::my_orb(x_i)) x_i.free(NUMBER::Total); - if (not mrcpp::mpi::my_orb(y_i)) y_i.free(NUMBER::Total); + if (not mrcpp::mpi::my_func(phi_i)) phi_i.free(); + if (not mrcpp::mpi::my_func(x_i)) x_i.free(); + if (not mrcpp::mpi::my_func(y_i)) y_i.free(); } // compute out_p = sum_i c_i*(ex_xip + ex_iyp) - Orbital out_p = phi_p.paramCopy(); - Eigen::Map coefs(coef_vec.data(), coef_vec.size()); - mrcpp::cplxfunc::linear_combination(out_p, coefs, func_vec, prec); + Orbital out_p = phi_p.paramCopy(true); + // Eigen::Map coefs(coef_vec.data(), coef_vec.size()); + mrcpp::linear_combination(out_p, coef_vec, func_vec, prec); print_utils::qmfunction(4, "Applied exchange", out_p, timer); return out_p; } @@ -156,7 +155,7 @@ Orbital ExchangePotentialD2::apply(Orbital phi_p) { Orbital ExchangePotentialD2::dagger(Orbital phi_p) { if (this->apply_prec < 0.0) { MSG_ERROR("Uninitialized operator"); - return phi_p.paramCopy(); + return phi_p.paramCopy(true); } Timer timer; @@ -170,37 +169,37 @@ Orbital ExchangePotentialD2::dagger(Orbital phi_p) { // adjust precision since we sum over orbitals precf /= std::min(10.0, std::sqrt(1.0 * Phi.size())); - std::vector func_vec; + std::vector> func_vec; std::vector coef_vec; for (int i = 0; i < Phi.size(); i++) { - Orbital &phi_i = Phi[i]; - Orbital &x_i = X[i]; - Orbital &y_i = Y[i]; + Orbital phi_i(Phi[i]); + Orbital x_i(X[i]); + Orbital y_i(Y[i]); - if (not mrcpp::mpi::my_orb(phi_i)) PhiBank.get_func(i, phi_i, 1); - if (not mrcpp::mpi::my_orb(x_i)) XBank.get_func(i, x_i, 1); - if (not mrcpp::mpi::my_orb(y_i)) YBank.get_func(i, y_i, 1); + if (not mrcpp::mpi::my_func(phi_i)) PhiBank.get_func(i, phi_i, 1); + if (not mrcpp::mpi::my_func(x_i)) XBank.get_func(i, x_i, 1); + if (not mrcpp::mpi::my_func(y_i)) YBank.get_func(i, y_i, 1); double spin_fac = getSpinFactor(phi_i, phi_p); if (std::abs(spin_fac) >= mrcpp::MachineZero) { - Orbital ex_ixp = phi_p.paramCopy(); - Orbital ex_yip = phi_p.paramCopy(); + Orbital ex_ixp = phi_p.paramCopy(true); + Orbital ex_yip = phi_p.paramCopy(true); calcExchange_kij(precf, phi_i, x_i, phi_p, ex_ixp); calcExchange_kij(precf, y_i, phi_i, phi_p, ex_yip); func_vec.push_back(ex_ixp); func_vec.push_back(ex_yip); - coef_vec.push_back(spin_fac / phi_i.squaredNorm()); - coef_vec.push_back(spin_fac / phi_i.squaredNorm()); + coef_vec.push_back(spin_fac * phi_i.occ() / phi_i.getSquareNorm()); + coef_vec.push_back(spin_fac * phi_i.occ() / phi_i.getSquareNorm()); } - if (not mrcpp::mpi::my_orb(phi_i)) phi_i.free(NUMBER::Total); - if (not mrcpp::mpi::my_orb(x_i)) x_i.free(NUMBER::Total); - if (not mrcpp::mpi::my_orb(y_i)) y_i.free(NUMBER::Total); + if (not mrcpp::mpi::my_func(phi_i)) phi_i.free(); + if (not mrcpp::mpi::my_func(x_i)) x_i.free(); + if (not mrcpp::mpi::my_func(y_i)) y_i.free(); } // compute ex_p = sum_i c_i*(ex_ixp + ex_yip) - Orbital ex_p = phi_p.paramCopy(); - Eigen::Map coefs(coef_vec.data(), coef_vec.size()); - mrcpp::cplxfunc::linear_combination(ex_p, coefs, func_vec, prec); + Orbital ex_p = phi_p.paramCopy(true); + // Eigen::Map coefs(coef_vec.data(), coef_vec.size()); + mrcpp::linear_combination(ex_p, coef_vec, func_vec, prec); print_utils::qmfunction(4, "Applied exchange", ex_p, timer); return ex_p; } diff --git a/src/qmoperators/two_electron/ExchangePotentialD2.h b/src/qmoperators/two_electron/ExchangePotentialD2.h index 05ebc371f..cd801ea01 100644 --- a/src/qmoperators/two_electron/ExchangePotentialD2.h +++ b/src/qmoperators/two_electron/ExchangePotentialD2.h @@ -65,7 +65,7 @@ class ExchangePotentialD2 final : public ExchangePotential { std::shared_ptr orbitals_y; ///< second set of perturbed orbitals defining the exchange operator void setupBank() override; - void clearBank(); + void clearBank() override; ComplexDouble evalf(const mrcpp::Coord<3> &r) const override { return 0.0; } diff --git a/src/qmoperators/two_electron/FockBuilder.cpp b/src/qmoperators/two_electron/FockBuilder.cpp index 450aa1abd..74ded5b5f 100644 --- a/src/qmoperators/two_electron/FockBuilder.cpp +++ b/src/qmoperators/two_electron/FockBuilder.cpp @@ -51,6 +51,8 @@ #include +#include "pseudopotential/projectorOperator.h" + using mrcpp::Printer; using mrcpp::Timer; @@ -69,6 +71,7 @@ void FockBuilder::build(double exx) { if (this->xc != nullptr) this->V += (*this->xc); if (this->ext != nullptr) this->V += (*this->ext); if (this->Ro != nullptr) this->V -= (*this->Ro); + if (this->pp_projector != nullptr) this->V += (*this->pp_projector); } /** @brief prepare operator for application @@ -121,7 +124,7 @@ void FockBuilder::setup(double prec) { chiPot->project(prec); chiInvPot = std::make_shared(adap); - mrcpp::cplxfunc::deep_copy(*chiInvPot, *chiPot); + mrcpp::deep_copy(*chiInvPot, *chiPot); chiInvPot->real().map([](double val) { return 1.0 / (val + 1) - 1; }); @@ -197,6 +200,7 @@ SCFEnergy FockBuilder::trace(OrbitalVector &Phi, const Nuclei &nucs) { double Er_nuc = 0.0; // Nuclear reaction energy double Er_el = 0.0; // Electronic reaction energy double Er_tot = 0.0; // Total reaction energy + double E_nl = 0.0; // Non-local pseudopotential energy // Nuclear part if (this->nuc != nullptr) E_nn = chemistry::compute_nuclear_repulsion(nucs); @@ -226,10 +230,14 @@ SCFEnergy FockBuilder::trace(OrbitalVector &Phi, const Nuclei &nucs) { if (this->ex != nullptr) E_x = -this->exact_exchange * this->ex->trace(Phi).real(); if (this->xc != nullptr) E_xc = this->xc->getEnergy(); if (this->ext != nullptr) E_eext = this->ext->trace(Phi).real(); + if (getProjectorOperator() != nullptr) { + E_nl = this->pp_projector->trace(Phi).real(); + } + mrcpp::print::footer(2, t_tot, 2); if (plevel == 1) mrcpp::print::time(1, "Computing molecular energy", t_tot); - return SCFEnergy{E_kin, E_nn, E_en, E_ee, E_x, E_xc, E_next, E_eext, Er_tot, Er_nuc, Er_el}; + return SCFEnergy{E_kin, E_nn, E_en, E_ee, E_x, E_xc, E_next, E_eext, Er_tot, Er_nuc, Er_el, E_nl}; } ComplexMatrix FockBuilder::operator()(OrbitalVector &bra, OrbitalVector &ket) { @@ -252,6 +260,18 @@ ComplexMatrix FockBuilder::operator()(OrbitalVector &bra, OrbitalVector &ket) { return T_mat + V_mat; } +ComplexMatrix FockBuilder::kineticMatrix(OrbitalVector &bra, OrbitalVector &ket) { + if (isZora() || isAZora()) { + return qmoperator::calc_kinetic_matrix(momentum(), *this->chi, bra, ket) + qmoperator::calc_kinetic_matrix(momentum(), bra, ket); + } else { + return qmoperator::calc_kinetic_matrix(momentum(), bra, ket); + } +} + +ComplexMatrix FockBuilder::potentialMatrix(OrbitalVector &bra, OrbitalVector &ket) { + return potential()(bra, ket); +} + OrbitalVector FockBuilder::buildHelmholtzArgument(double prec, OrbitalVector Phi, ComplexMatrix F_mat, ComplexMatrix L_mat) { Timer t_tot; auto plevel = Printer::getPrintLevel(); @@ -276,7 +296,7 @@ OrbitalVector FockBuilder::buildHelmholtzArgument(double prec, OrbitalVector Phi /** * @brief Build the Helmholtz argument for the ZORA operator. Eq. 17 in J. Chem. Theory and Comput. 2024, 20, 728-737 -*/ + */ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, OrbitalVector &Psi, DoubleVector eps, double prec) { // Get necessary operators double c = getLightSpeed(); @@ -292,13 +312,13 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, Orbita if (isZora()) { RankZeroOperator &V_zora = this->zora_base; operThreePtr = std::make_shared(V_zora * chi + V_zora); - } else if (isAZora()) { + } else if (isAZora()) { /* Note that V_z * kappa = 2 c^2 * (kappa - 1) With this trick, the expensive projection of the potential is avoided */ std::shared_ptr vTimesKappa = std::make_shared(0); - mrcpp::cplxfunc::deep_copy(*vTimesKappa, *chiPot); + mrcpp::deep_copy(*vTimesKappa, *chiPot); vTimesKappa->real().map([two_cc](double val) { return two_cc * (val); }); operThreePtr = std::make_shared(vTimesKappa); } else { @@ -313,6 +333,7 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, Orbita // Compute OrbitalVectors Timer t_1; OrbitalVector termOne = operOne(Phi); + mrcpp::print::time(2, "Computing gradient term", t_1); Timer t_2; @@ -324,7 +345,7 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, Orbita Timer t_3; OrbitalVector epsPhi = orbital::deep_copy(Phi); for (int i = 0; i < epsPhi.size(); i++) { - if (not mrcpp::mpi::my_orb(epsPhi[i])) continue; + if (not mrcpp::mpi::my_func(epsPhi[i])) continue; epsPhi[i].rescale(eps[i] / two_cc); } OrbitalVector termThree = operThree(epsPhi); @@ -334,12 +355,11 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, Orbita auto normsTwo = orbital::get_norms(termTwo); auto normsThree = orbital::get_norms(termThree); auto normsPsi = orbital::get_norms(Psi); - // Add up all the terms Timer t_add; OrbitalVector arg = orbital::deep_copy(termOne); for (int i = 0; i < arg.size(); i++) { - if (not mrcpp::mpi::my_orb(arg[i])) continue; + if (not mrcpp::mpi::my_func(arg[i])) continue; arg[i].add(1.0, termTwo[i]); arg[i].add(1.0, termThree[i]); arg[i].add(1.0, Psi[i]); @@ -352,7 +372,7 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentZORA(OrbitalVector &Phi, Orbita Timer t_kappa; mrchem::OrbitalVector out = chi_m1(arg); for (int i = 0; i < arg.size(); i++) { - if (not mrcpp::mpi::my_orb(out[i])) continue; + if (not mrcpp::mpi::my_func(out[i])) continue; out[i].add(1.0, arg[i]); } mrcpp::print::time(2, "Applying kappa inverse", t_kappa); @@ -374,7 +394,7 @@ OrbitalVector FockBuilder::buildHelmholtzArgumentNREL(OrbitalVector &Phi, Orbita Timer t_add; OrbitalVector out = orbital::deep_copy(termOne); for (int i = 0; i < out.size(); i++) { - if (not mrcpp::mpi::my_orb(out[i])) continue; + if (not mrcpp::mpi::my_func(out[i])) continue; out[i].add(1.0, Psi[i]); }; mrcpp::print::time(2, "Adding contributions", t_add); diff --git a/src/qmoperators/two_electron/FockBuilder.h b/src/qmoperators/two_electron/FockBuilder.h index 0e3aa06b7..dffc03c2a 100644 --- a/src/qmoperators/two_electron/FockBuilder.h +++ b/src/qmoperators/two_electron/FockBuilder.h @@ -26,11 +26,13 @@ #pragma once +#include "chemistry/Nucleus.h" #include "qmoperators/QMPotential.h" #include "tensor/RankOneOperator.h" #include "tensor/RankZeroOperator.h" #include #include "chemistry/Nucleus.h" +#include "pseudopotential/projectorOperator.h" /** @class FockOperator * @@ -71,6 +73,7 @@ class FockBuilder final { std::shared_ptr &getExtOperator() { return this->ext; } std::shared_ptr &getReactionOperator() { return this->Ro; } std::shared_ptr &getAZoraChiPotential() { return this->chiPot; } + std::shared_ptr &getProjectorOperator() { return this->pp_projector; } void rotate(const ComplexMatrix &U); @@ -84,11 +87,13 @@ class FockBuilder final { bool isAZora() const { return zora_is_azora; } bool isZora() const { return (zora_has_nuc || zora_has_coul || zora_has_xc); } void setZoraType(bool has_nuc, bool has_coul, bool has_xc, bool is_azora); - void setAZORADirectory(const std::string &dir) {azora_dir = dir;} - void setNucs(const Nuclei &nucs) { this->nucs = nucs;} + void setAZORADirectory(const std::string &dir) { azora_dir = dir; } + void setNucs(const Nuclei &nucs) { this->nucs = nucs; } SCFEnergy trace(OrbitalVector &Phi, const Nuclei &nucs); ComplexMatrix operator()(OrbitalVector &bra, OrbitalVector &ket); + ComplexMatrix kineticMatrix(OrbitalVector &bra, OrbitalVector &ket); + ComplexMatrix potentialMatrix(OrbitalVector &bra, OrbitalVector &ket); OrbitalVector buildHelmholtzArgument(double prec, OrbitalVector Phi, ComplexMatrix F_mat, ComplexMatrix L_mat); @@ -120,6 +125,8 @@ class FockBuilder final { std::shared_ptr ext{nullptr}; // Total external potential std::shared_ptr chi{nullptr}; std::shared_ptr chi_inv{nullptr}; + std::shared_ptr pp_projector{nullptr}; + std::shared_ptr collectZoraBasePotential(); OrbitalVector buildHelmholtzArgumentZORA(OrbitalVector &Phi, OrbitalVector &Psi, DoubleVector eps, double prec); diff --git a/src/qmoperators/two_electron/ReactionPotential.cpp b/src/qmoperators/two_electron/ReactionPotential.cpp index 1a6b671c0..7fbfa180c 100644 --- a/src/qmoperators/two_electron/ReactionPotential.cpp +++ b/src/qmoperators/two_electron/ReactionPotential.cpp @@ -52,13 +52,13 @@ void ReactionPotential::setup(double prec) { mrcpp::print::value(3, "Threshold", thrs, "(abs)", 5); mrcpp::print::separator(3, '-'); auto potential = this->computePotential(prec); - mrcpp::cplxfunc::deep_copy(*this, potential); + mrcpp::deep_copy(*this, potential); if (plevel == 2) print_utils::qmfunction(2, "Reaction operator", *this, timer); mrcpp::print::footer(3, timer, 2); } void ReactionPotential::clear() { - mrcpp::ComplexFunction::free(NUMBER::Total); // delete FunctionTree pointers + mrcpp::CompFunction<3>::free(); // delete FunctionTree pointers clearApplyPrec(); this->solver->clear(); } diff --git a/src/qmoperators/two_electron/ReactionPotential.h b/src/qmoperators/two_electron/ReactionPotential.h index 6e37fc6ea..987208f83 100644 --- a/src/qmoperators/two_electron/ReactionPotential.h +++ b/src/qmoperators/two_electron/ReactionPotential.h @@ -63,7 +63,7 @@ class ReactionPotential : public QMPotential { void clear() override; private: - virtual mrcpp::ComplexFunction &computePotential(double prec) const = 0; + virtual mrcpp::CompFunction<3> &computePotential(double prec) const = 0; }; } // namespace mrchem diff --git a/src/qmoperators/two_electron/ReactionPotentialD1.cpp b/src/qmoperators/two_electron/ReactionPotentialD1.cpp index 2b12e30fd..8861f7b17 100644 --- a/src/qmoperators/two_electron/ReactionPotentialD1.cpp +++ b/src/qmoperators/two_electron/ReactionPotentialD1.cpp @@ -38,7 +38,7 @@ using PoissonOperator = mrcpp::PoissonOperator; using PoissonOperator_p = std::shared_ptr; namespace mrchem { -mrcpp::ComplexFunction &ReactionPotentialD1::computePotential(double prec) const { +mrcpp::CompFunction<3> &ReactionPotentialD1::computePotential(double prec) const { // construct electronic density from the orbitals OrbitalVector &Phi = *this->orbitals; Density rho_el(false); diff --git a/src/qmoperators/two_electron/ReactionPotentialD1.h b/src/qmoperators/two_electron/ReactionPotentialD1.h index e470fb170..844dbdd47 100644 --- a/src/qmoperators/two_electron/ReactionPotentialD1.h +++ b/src/qmoperators/two_electron/ReactionPotentialD1.h @@ -36,7 +36,7 @@ class ReactionPotentialD1 final : public ReactionPotential { : ReactionPotential(std::move(gpesolver), Phi, mpi_share) {} private: - mrcpp::ComplexFunction &computePotential(double prec) const override; + mrcpp::CompFunction<3> &computePotential(double prec) const override; }; } // namespace mrchem diff --git a/src/qmoperators/two_electron/ReactionPotentialD2.cpp b/src/qmoperators/two_electron/ReactionPotentialD2.cpp index 03328b0ed..1013c7fb7 100644 --- a/src/qmoperators/two_electron/ReactionPotentialD2.cpp +++ b/src/qmoperators/two_electron/ReactionPotentialD2.cpp @@ -35,7 +35,7 @@ using mrcpp::Printer; using mrcpp::Timer; namespace mrchem { -mrcpp::ComplexFunction &ReactionPotentialD2::computePotential(double prec) const { +mrcpp::CompFunction<3> &ReactionPotentialD2::computePotential(double prec) const { // construct perturbed density from the orbitals if (this->orbitals == nullptr) MSG_ERROR("Orbitals not initialized"); if (this->orbitals_x == nullptr) MSG_ERROR("Perturbed X orbitals not initialized"); diff --git a/src/qmoperators/two_electron/ReactionPotentialD2.h b/src/qmoperators/two_electron/ReactionPotentialD2.h index c77aafcbc..875792760 100644 --- a/src/qmoperators/two_electron/ReactionPotentialD2.h +++ b/src/qmoperators/two_electron/ReactionPotentialD2.h @@ -40,6 +40,6 @@ class ReactionPotentialD2 final : public ReactionPotential { std::shared_ptr orbitals_x; ///< Perturbed orbitals std::shared_ptr orbitals_y; ///< Perturbed orbitals - mrcpp::ComplexFunction &computePotential(double prec) const override; + mrcpp::CompFunction<3> &computePotential(double prec) const override; }; } // namespace mrchem diff --git a/src/qmoperators/two_electron/XCOperator.h b/src/qmoperators/two_electron/XCOperator.h index 9dff3ed0e..f233b4dbf 100644 --- a/src/qmoperators/two_electron/XCOperator.h +++ b/src/qmoperators/two_electron/XCOperator.h @@ -27,6 +27,7 @@ #include "tensor/RankZeroOperator.h" +#include "chemistry/Nucleus.h" #include "XCPotential.h" #include "XCPotentialD1.h" #include "XCPotentialD2.h" @@ -64,6 +65,10 @@ class XCOperator final : public RankZeroOperator { auto getEnergy() { return potential->getEnergy(); } auto &getDensity(DensityType spin, int pert_idx = 0) { return potential->getDensity(spin, pert_idx); } + void setNuclei(std::shared_ptr nucs) { + this->potential->setNuclei(nucs); + } + void setSpin(int spin) { mrcpp::FunctionTree<3> &pot = this->potential->getPotential(spin); this->potential->setReal(&pot); diff --git a/src/qmoperators/two_electron/XCPotential.cpp b/src/qmoperators/two_electron/XCPotential.cpp index 6c79d6d59..4112058a8 100644 --- a/src/qmoperators/two_electron/XCPotential.cpp +++ b/src/qmoperators/two_electron/XCPotential.cpp @@ -29,6 +29,7 @@ #include "XCPotential.h" #include "qmfunctions/density_utils.h" #include "qmfunctions/orbital_utils.h" +#include using mrcpp::FunctionTree; using mrcpp::Printer; @@ -64,6 +65,67 @@ void XCPotential::setup(double prec) { auto &grid = this->mrdft->grid().get(); mrcpp::FunctionTreeVector<3> xc_inp = setupDensities(prec, grid); + + if (this->nucs != nullptr) { // Check if there are any NLCCs + bool pairedDensity = !this->mrdft->functional().isSpin(); + std::vector> nlccCoords; + std::vector prefacts; + std::vector nlccrs; + // Eigen::VectorXd nlccqcores; + for (int i = 0; i < this->nucs->size(); i++) { + Nucleus nuc = (*nucs)[i]; + if ( nuc.hasPseudopotential()) { + if (nuc.getPseudopotentialData()->getHasNlcc()) { + nlccCoords.push_back(nuc.getCoord()); + double prefact = - nuc.getPseudopotentialData()->getQnlcc() + * (nuc.getPseudopotentialData()->getZeff() - nuc.getPseudopotentialData()->getZion()) + / std::pow((std::sqrt(2 * M_PI) * nuc.getPseudopotentialData()->getRnlcc()), 3.0); + prefacts.push_back(prefact); // minus because rho is electron density not charge density + nlccrs.push_back(nuc.getPseudopotentialData()->getRnlcc()); + } + } + } + bool hasnlcc = prefacts.size() > 0; + if (hasnlcc) { + auto rho_analytic = [prefacts, nlccCoords, nlccrs](const mrcpp::Coord<3> &r) { + int n = prefacts.size(); + double rho = 0.0; + for (int i = 0; i < n; i++) { + double rr = std::sqrt((r[0] - nlccCoords[i][0]) * (r[0] - nlccCoords[i][0]) + + (r[1] - nlccCoords[i][1]) * (r[1] - nlccCoords[i][1]) + + (r[2] - nlccCoords[i][2]) * (r[2] - nlccCoords[i][2])); + rho += prefacts[i] * std::exp(-rr * rr / (2 * nlccrs[i] * nlccrs[i])); + } + return rho; + }; + double sigma = 0.6; + auto gauss = [sigma, nlccCoords](const mrcpp::Coord<3> &r) { + int n = nlccCoords.size(); + double rho = 0.0; + for (int i = 0; i < n; i++) { + double rr = std::sqrt((r[0] - nlccCoords[i][0]) * (r[0] - nlccCoords[i][0]) + + (r[1] - nlccCoords[i][1]) * (r[1] - nlccCoords[i][1]) + + (r[2] - nlccCoords[i][2]) * (r[2] - nlccCoords[i][2])); + rho += std::exp(-rr * rr / (2 * sigma * sigma)); + } + double gaussNormalization = 1.0 / (std::pow(2 * M_PI, 1.5) * std::pow(sigma, 3.0)); + return rho * gaussNormalization; + }; + mrcpp::AnalyticFunction<3> rho_analytic_func(rho_analytic); + mrcpp::CompFunction rho_nlcc; + mrcpp::project(rho_nlcc, static_cast&)>>(gauss), prec); + mrcpp::project(rho_nlcc, rho_analytic_func, prec); + + if (pairedDensity) { + mrcpp::get_func(xc_inp, 0).add(1.0, rho_nlcc.real()); + } else { + mrcpp::get_func(xc_inp, 0).add(0.5, rho_nlcc.real()); + mrcpp::get_func(xc_inp, 1).add(0.5, rho_nlcc.real()); + } + } + } + + mrcpp::FunctionTreeVector<3> xc_out = this->mrdft->evaluate(xc_inp); // Fetch energy @@ -85,7 +147,6 @@ void XCPotential::setup(double prec) { this->potentials.push_back(std::make_tuple(1.0, v_global)); } - if (plevel == 2) { int totNodes = 0; int totSize = 0; @@ -104,7 +165,7 @@ void XCPotential::setup(double prec) { /** @brief Clears all data in the XCPotential object */ void XCPotential::clear() { this->energy = 0.0; - for (auto &rho : this->densities) rho.free(NUMBER::Total); + for (auto &rho : this->densities) rho.free(); mrcpp::clear(this->potentials, true); clearApplyPrec(); } @@ -188,4 +249,4 @@ QMOperatorVector XCPotential::apply(QMOperator_p &O) { NOT_IMPLEMENTED_ABORT; } -} // namespace mrchem \ No newline at end of file +} // namespace mrchem diff --git a/src/qmoperators/two_electron/XCPotential.h b/src/qmoperators/two_electron/XCPotential.h index f0ed0e3ac..a3762b928 100644 --- a/src/qmoperators/two_electron/XCPotential.h +++ b/src/qmoperators/two_electron/XCPotential.h @@ -25,8 +25,9 @@ #pragma once -#include "qmoperators/QMPotential.h" #include "qmfunctions/Density.h" +#include "qmoperators/QMPotential.h" +#include "chemistry/Nucleus.h" #include "mrdft/MRDFT.h" @@ -66,19 +67,23 @@ class XCPotential : public QMPotential { /** * @brief Get the XC potential. For unrestricted calculations, the potential is a vector of two functions. */ - std::shared_ptr> getPotentialVector() { - return std::make_shared>(potentials); - } + std::shared_ptr> getPotentialVector() { return std::make_shared>(potentials); } friend class XCOperator; + void setNuclei(std::shared_ptr nucs) { + this->nucs = nucs; + } + protected: - double energy; ///< XC energy - std::vector densities; ///< XC densities (total or alpha/beta) - mrcpp::FunctionTreeVector<3> potentials; ///< XC Potential functions collected in a vector - std::shared_ptr> v_tot{nullptr}; ///< Total XC potential - std::shared_ptr orbitals; ///< External set of orbitals used to build the density - std::unique_ptr mrdft; ///< External XC functional to be used + double energy; ///< XC energy + std::vector densities; ///< XC densities (total or alpha/beta) + mrcpp::FunctionTreeVector<3> potentials; ///< XC Potential functions collected in a vector + std::shared_ptr> v_tot{nullptr}; ///< Total XC potential + std::shared_ptr orbitals; ///< External set of orbitals used to build the density + std::unique_ptr mrdft; ///< External XC functional to be used + + std::shared_ptr nucs{nullptr}; // Nuclei for the XC operator for nlcc pseudopotential calculations double getEnergy() const { return this->energy; } Density &getDensity(DensityType spin, int pert_idx); @@ -94,4 +99,4 @@ class XCPotential : public QMPotential { QMOperatorVector apply(std::shared_ptr &O) override; }; -} // namespace mrchem \ No newline at end of file +} // namespace mrchem diff --git a/src/qmoperators/two_electron/XCPotentialD1.cpp b/src/qmoperators/two_electron/XCPotentialD1.cpp index da8b922f9..75a0d3aae 100644 --- a/src/qmoperators/two_electron/XCPotentialD1.cpp +++ b/src/qmoperators/two_electron/XCPotentialD1.cpp @@ -49,11 +49,12 @@ XCPotentialD1::XCPotentialD1(std::unique_ptr &F, std::shared_ptr XCPotentialD1::setupDensities(double prec, mrcpp::FunctionTree<3> &grid) { mrcpp::FunctionTreeVector<3> dens_vec; if (not this->mrdft->functional().isSpin()) { + { // Unperturbed total density Timer timer; Density &rho = getDensity(DensityType::Total, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Total); } @@ -64,8 +65,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD1::setupDensities(double prec, mrcpp::F { // Unperturbed alpha density Timer timer; Density &rho = getDensity(DensityType::Alpha, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Alpha); } @@ -75,8 +76,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD1::setupDensities(double prec, mrcpp::F { // Unperturbed beta density Timer timer; Density &rho = getDensity(DensityType::Beta, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Beta); } diff --git a/src/qmoperators/two_electron/XCPotentialD2.cpp b/src/qmoperators/two_electron/XCPotentialD2.cpp index 7c6fd1050..f45beb154 100644 --- a/src/qmoperators/two_electron/XCPotentialD2.cpp +++ b/src/qmoperators/two_electron/XCPotentialD2.cpp @@ -74,8 +74,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Unperturbed total density Timer timer; Density &rho = getDensity(DensityType::Total, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Total); } @@ -85,8 +85,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Perturbed total density Timer timer; Density &rho = getDensity(DensityType::Total, 1); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, *orbitals_x, *orbitals_y, DensityType::Total); } @@ -97,8 +97,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Unperturbed alpha density Timer timer; Density &rho = getDensity(DensityType::Alpha, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Alpha); } @@ -108,8 +108,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Unperturbed beta density Timer timer; Density &rho = getDensity(DensityType::Beta, 0); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, DensityType::Beta); } @@ -119,8 +119,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Perturbed alpha density Timer timer; Density &rho = getDensity(DensityType::Alpha, 1); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, *orbitals_x, *orbitals_y, DensityType::Alpha); } @@ -130,8 +130,8 @@ mrcpp::FunctionTreeVector<3> XCPotentialD2::setupDensities(double prec, mrcpp::F { // Perturbed beta density Timer timer; Density &rho = getDensity(DensityType::Beta, 1); - if (not rho.hasReal()) { - rho.alloc(NUMBER::Real); + if (rho.Ncomp() == 0) { + rho.alloc(1); mrcpp::copy_grid(rho.real(), grid); density::compute(prec, rho, *orbitals, *orbitals_x, *orbitals_y, DensityType::Beta); } diff --git a/src/qmoperators/two_electron/two_electron_utils.cpp b/src/qmoperators/two_electron/two_electron_utils.cpp new file mode 100644 index 000000000..6f866506e --- /dev/null +++ b/src/qmoperators/two_electron/two_electron_utils.cpp @@ -0,0 +1,282 @@ +#include "two_electron_utils.h" +#include "qmfunctions/density_utils.h" +#include +#include "MRCPP/MWOperators" +#include "MRCPP/Printer" +#include "MRCPP/Timer" + +using mrcpp::Printer; +using mrcpp::Timer; +extern mrcpp::MultiResolutionAnalysis<3> *mrchem::MRA; + +namespace mrchem { + +Eigen::Tensor, 4> calc_2elintegrals(double prec, OrbitalVector &Phi) { + mrcpp::print::header(3, "Computing two electron integrals"); + Timer t_tot, t_snd(false), t_rho(false), t_ovr(false), t_calc(false), t_add(false), t_get(false); + + mrcpp::BankAccount PhiBank; // to put the orbitals + mrcpp::BankAccount VijBank; // to put the ij/r12 potentials + + int N = Phi.size(); + double precf = prec / (10*std::sqrt(1 * Phi.size())); + double prec_m2 = precf / 100; // second multiplication + + std::vector> Vij_vec; + if (mrcpp::mpi::bank_size <= 0) { + Vij_vec.resize(N*(N+1)/2); + } else { + for (int i = 0; i < Phi.size(); i++) { + if (mrcpp::mpi::my_func(i)) PhiBank.put_func(i, Phi[i]); + } + } + + // first we compute density to be used so we know were the orbitals are. This + // is to avoid computing the potential at positions were there are no orbitals. + t_rho.resume(); + Density rho; + density::compute(prec, rho, Phi, DensityType::Total); + t_rho.stop(); + + // Initialize and compute own diagonal elements + Timer t_diag; + int i = -1; + for (auto &phi_i : Phi) { + i++; + if (!mrcpp::mpi::my_func(i)) continue; + Orbital Vij = phi_i.paramCopy(true); + t_calc.resume(); + ij_r12(precf, rho, phi_i, phi_i, Vij); + t_calc.stop(); + if (mrcpp::mpi::bank_size > 0) { + // store Vij + t_snd.resume(); + VijBank.put_func(i*(i+1)/2+i, Vij); + // if (Vij.norm() > prec)VijBank.put_func(i*(i+1)/2+i, Vij); + t_snd.stop(); + } else { + mrcpp::deep_copy(Vij_vec[i*(i+1)/2+i], Vij); + } + Vij.free(); + } + t_diag.stop(); + + Timer t_offd; + // We divide all the contributions into a fixed number of tasks. + // all "j" orbitals are fetched and stored, and used together with one "i" orbital + + // make a set of tasks + // We use symmetry: each pair (i,j) must be used once only. Only j(std::sqrt(N * N / (14 * mrcpp::mpi::wrk_size))))); + + int iblocks = (N + block_size - 1) / block_size; + int ntasksmax = ((iblocks - 1) * iblocks) / 2 + iblocks * (block_size * (block_size - 1) / 2); + std::vector> itasks(ntasksmax); // the i values (orbitals) of each block + std::vector> jtasks(ntasksmax); // the j values (orbitals) of each block + + int task = 0; + // make a path for tasks that follow diagonals, in order to maximize the spread of orbitals treated + for (int ib = 0; ib < (iblocks + 1) / 2; ib++) { + if (task >= (iblocks * (iblocks - 1) / 2)) break; + for (int ij = 0; ij < iblocks; ij++) { + int j0 = ij; + int i0 = ib + ij + 1; + if (i0 * block_size >= N) { + // continue in "symmetrical" part + j0 = ij + ib + 1 - iblocks; + i0 = ij; + } + for (int jj = 0; jj < block_size; jj++) { + int jjj = j0 * block_size + jj; + if ((i0 + j0) % 2 != 0) jjj = j0 * block_size + (block_size - 1 - jj); // reversed order + if (jjj >= N) continue; + if ((i0 + j0) % 2 == 0) + jtasks[task].push_back(jjj); + else + itasks[task].push_back(jjj); + } + for (int ii = 0; ii < block_size; ii++) { + int iii = i0 * block_size + ii; + if ((i0 + j0) % 2 == 0) iii = i0 * block_size + (block_size - 1 - ii); // reversed order + if (iii >= N) continue; + + if ((i0 + j0) % 2 == 0) + itasks[task].push_back(iii); + else + jtasks[task].push_back(iii); + } + task++; + if (task >= (iblocks * (iblocks - 1) / 2)) break; + } + } + + // add diagonal blocks: + // we make those tasks smaller (1x1 blocks), in order to minimize the time waiting for the last task. + // NB: only include j iorb_vec; + for (int i = 0; i < itasks[task].size(); i++) { + int iorb = itasks[task][i]; + Orbital phi_i; + t_get.resume(); + if (mrcpp::mpi::bank_size > 0) { + PhiBank.get_func(iorb, phi_i, 1); // fetch also own orbitals (simpler for clean up, and they are few) + iorb_vec.push_back(phi_i); + } else { + iorb_vec.push_back(Phi[iorb]); + } + t_get.stop(); + } + + for (int j = 0; j < jtasks[task].size(); j++) { + int jorb = jtasks[task][j]; + Orbital phi_j; + t_get.resume(); + if (mrcpp::mpi::bank_size > 0) { + PhiBank.get_func(jorb, phi_j, 1); + } else + phi_j = Phi[jorb]; + t_get.stop(); + + for (int i = 0; i < iorb_vec.size(); i++) { + int iorb = itasks[task][i]; + Orbital &phi_i = iorb_vec[i]; + Orbital Vij = phi_i.paramCopy(true); + t_calc.resume(); + ij_r12(precf, rho, phi_i, phi_j, Vij); + t_calc.stop(); + int ij = std::max(iorb,jorb)*(std::max(iorb,jorb)+1)/2 + std::min(iorb,jorb); + if (mrcpp::mpi::bank_size > 0) { + // store Vij + t_snd.resume(); + VijBank.put_func(ij, Vij); + t_snd.stop(); + } else { + mrcpp::deep_copy(Vij_vec[ij], Vij); + } + Vij.free(); + } + } + } + + t_offd.stop(); + Eigen::Tensor, 4> ikVjl(N,N,N,N); + // For each Vij, compute the overlap matrix + long long totSizeVij = 0; + for (int i = 0; i < N; i ++) { + for (int j = 0; j <= i; j ++) { + Orbital Vij; + t_get.resume(); + if (mrcpp::mpi::bank_size > 0) { + VijBank.get_func(i*(i+1)/2+j, Vij, 1); // note that it will wait if not yet ready + } else { + int ij = std::max(i,j)*(std::max(i,j)+1)/2 + std::min(i,j); + Vij = Vij_vec[ij]; + } + totSizeVij += Vij.getSizeNodes(); // in kB + t_get.stop(); + + //compute l*Vij for own orbitals only + OrbitalVector l_Vij; + for (auto &phi_l : Phi) { + Orbital lVij = phi_l.paramCopy(true); + if (mrcpp::mpi::my_func(phi_l)) { + mrcpp::multiply(lVij, phi_l, Vij, prec_m2, true, true); + } + l_Vij.push_back(lVij); + } + t_ovr.resume(); + ComplexMatrix kl_Vij = calc_overlap_matrix(Phi,l_Vij); + t_ovr.stop(); + Vij.free(); + + for (int k = 0; k < N; k ++) { + for (int l = 0; l < N; l ++) { + ikVjl(i,k,j,l) = kl_Vij(k,l); + ikVjl(j,k,i,l) = kl_Vij(k,l); + } + } + } + } + t_tot.stop(); + + mrcpp::print::time(3, "Time making density", t_rho); + mrcpp::print::time(3, "Time receiving orbitals", t_get); + mrcpp::print::time(3, "Time sending potentials", t_snd); + mrcpp::print::time(3, "Time computing integrals", t_calc); + mrcpp::print::separator(3, '-'); + mrcpp::print::time(3, "Time diagonal terms", t_diag); + mrcpp::print::time(3, "Time off-diagonal terms", t_offd); + mrcpp::print::time(3, "Time making overlap matrix", t_ovr); + mrcpp::print::time(3, "Time making two el integrals", t_tot); + mrcpp::print::value(3,"Total size all ij/r12 potentials", totSizeVij/1024.0, "(MB)",0,false); + mrcpp::print::separator(3, '-'); + + return ikVjl; +} + +void ij_r12(double prec, Orbital rho, Orbital phi_i, Orbital phi_j, Orbital &V_ij) { + Timer timer_tot; + mrcpp::PoissonOperator P(*MRA, prec); + + // set precisions + double prec_m1 = prec / 10; // first multiplication + double prec_p = prec * 10; // Poisson application + + // compute rho_ij = phi_i^dagger * phi_j + // if the product is smaller than the target precision, + // the result is expected to be negligible + Timer timer_ij; + Orbital rho_ij = phi_i.paramCopy(true); + mrcpp::multiply(rho_ij, phi_i, phi_j, prec_m1, true, true, true); + timer_ij.stop(); + if (rho_ij.norm() < prec) return; + + // For now we assume all phi are complex or all are real. + bool RealOrbitals = phi_i.isreal(); + + // prepare vector used to steer precision of Poisson application + mrcpp::FunctionTreeVector<3, double> phi_opt_vec_real; + mrcpp::FunctionTreeVector<3, ComplexDouble> phi_opt_vec_cplx; + if (RealOrbitals) { + if (rho.isreal() and rho.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, rho.CompD[0]); + if (phi_j.isreal() and phi_j.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, phi_j.CompD[0]); + if (phi_i.isreal() and &phi_i != &phi_j and phi_i.getNNodes() > 0) phi_opt_vec_real.emplace_back(1.0, phi_i.CompD[0]); + } else { + if (rho.iscomplex()) phi_opt_vec_cplx.emplace_back(1.0, rho.CompC[0]); + if (phi_j.iscomplex()) phi_opt_vec_cplx.emplace_back(1.0, phi_j.CompC[0]); + if (phi_i.iscomplex() and &phi_i != &phi_j) phi_opt_vec_cplx.emplace_back(1.0, phi_i.CompC[0]); + } + // compute V_ij = P[rho_ij] + Timer timer_p; + if (RealOrbitals) { + mrcpp::apply(prec_p, *V_ij.CompD[0], P, *rho_ij.CompD[0], phi_opt_vec_real, -1, true); + } else { + mrcpp::apply(prec_p, *V_ij.CompC[0], P, *rho_ij.CompC[0], phi_opt_vec_cplx, -1, true); + } + rho_ij.free(); + timer_p.stop(); + +} +} diff --git a/src/qmoperators/two_electron/two_electron_utils.h b/src/qmoperators/two_electron/two_electron_utils.h new file mode 100644 index 000000000..53e071f27 --- /dev/null +++ b/src/qmoperators/two_electron/two_electron_utils.h @@ -0,0 +1,27 @@ +#pragma once + +#include "mrchem.h" +#include "qmfunctions/Orbital.h" +#include "qmfunctions/qmfunction_fwd.h" +#include + +namespace mrchem { +/** @brief precomputes all the 2-electron integrals + * + * @param[in] Phi input orbitals + * + * The ij/r12 potentials are first (pre)computed for all the orbitals j, 4> calc_2elintegrals(double prec, OrbitalVector &Phi); +/** @brief computes Int(phi_i^dag*phi_j/|r-r'|) + * + * \param[in] phi_i orbital to be conjugated and multiplied by phi_j + * \param[in] phi_j orbital to be multiplied by phi_i^dag + * \param[in] rho is normally the density. It is used to screen the final output + * \param[out] V_ij is the resulting potential function + * + * Computes the product of complex conjugate of phi_i and phi_j, + * then applies the Poisson operator. The result is given in V_ij. + */ +void ij_r12(double prec, Orbital rho, Orbital phi_i, Orbital phi_j, Orbital &V_ij) ; +} diff --git a/src/scf_solver/Accelerator.cpp b/src/scf_solver/Accelerator.cpp index f63f2d67f..31e0ea362 100644 --- a/src/scf_solver/Accelerator.cpp +++ b/src/scf_solver/Accelerator.cpp @@ -23,10 +23,11 @@ * */ +#include "Accelerator.h" + #include #include -#include "Accelerator.h" #include "qmfunctions/Orbital.h" #include "qmfunctions/orbital_utils.h" @@ -94,10 +95,10 @@ void Accelerator::rotate(const ComplexMatrix &U, bool all) { if (nOrbs <= 0) { return; } for (int i = 0; i < nOrbs; i++) { auto &Phi = this->orbitals[i]; - mrcpp::mpifuncvec::rotate(Phi, U); + mrcpp::rotate(Phi, U); auto &dPhi = this->dOrbitals[i]; - mrcpp::mpifuncvec::rotate(dPhi, U); + mrcpp::rotate(dPhi, U); } for (int i = 0; i < nFock; i++) { auto &F = this->fock[i]; @@ -162,11 +163,11 @@ bool Accelerator::verifyOverlap(OrbitalVector &Phi) { if (nHistory > 0) { for (int i = 0; i < nOrbs; i++) { auto &phi_i = Phi[i]; - if (mrcpp::mpi::my_orb(phi_i)) { + if (mrcpp::mpi::my_func(phi_i)) { auto &last_i = this->orbitals[nHistory][i]; - if (not mrcpp::mpi::my_orb(last_i)) MSG_ABORT("MPI rank mismatch"); - auto sqNorm = phi_i.squaredNorm(); - auto overlap = orbital::dot(phi_i, last_i); + if (not mrcpp::mpi::my_func(last_i)) MSG_ABORT("MPI rank mismatch"); + auto sqNorm = phi_i.getSquareNorm(); + auto overlap = mrcpp::dot(phi_i, last_i); if (std::abs(overlap) < 0.5 * sqNorm) { mrcpp::print::value(this->pl + 2, "Overlap not verified ", std::abs(overlap)); out(i) = 1; diff --git a/src/scf_solver/Accelerator.h b/src/scf_solver/Accelerator.h index 0ac0b30b8..28f186544 100644 --- a/src/scf_solver/Accelerator.h +++ b/src/scf_solver/Accelerator.h @@ -30,9 +30,12 @@ #include "mrchem.h" +#include "qmfunctions/Orbital.h" #include "qmfunctions/qmfunction_fwd.h" +#include "qmfunctions/Orbital.h" -/** @class Acccelerator +namespace mrchem { +/** @class Accelerator * * Base class for iterative subspace accelerators for use in SCF * optimizations. Solves a linear system of equations \f$ Ac = b \f$ @@ -49,9 +52,6 @@ * to the subspace. In this case one entry is added (corresponding to * an extra orbital) using the Frobenius inner product of matrices. */ - -namespace mrchem { - class Accelerator { public: Accelerator(int max, int min, bool sep); diff --git a/src/scf_solver/GroundStateSolver.cpp b/src/scf_solver/GroundStateSolver.cpp index 5e2d4d582..a60985418 100644 --- a/src/scf_solver/GroundStateSolver.cpp +++ b/src/scf_solver/GroundStateSolver.cpp @@ -317,6 +317,37 @@ json GroundStateSolver::optimize(Molecule &mol, FockBuilder &F) { Phi_n = orbital::add(1.0, Phi_n, 1.0, dPhi_n); dPhi_n.clear(); + // MOM / IMOM: get the new occupation vector for the current scf iteration + OrbitalVector &Phi_mom = mol.getOrbitalsMom(); + if (Phi_mom.size() > 0) { + bool restricted = (orbital::size_doubly(Phi_n) != 0); + if (restricted) { + DoubleVector occNew = getNewOccupations(Phi_n, Phi_mom); + orbital::set_occupations(Phi_n, occNew); + mol.calculateOrbitalPositions(); + if (plevel >= 2) + mol.printOrbitalPositions(); + } + else { + // in case of unrestricted calculation, get the new occupation for alpha and beta spins independently + OrbitalVector Phi_n_beta = orbital::deep_copy(Phi_n); + OrbitalVector Phi_mom_beta = orbital::deep_copy(Phi_mom); + OrbitalVector Phi_n_a = orbital::disjoin(Phi_n_beta, SPIN::Alpha); + OrbitalVector Phi_mom_a = orbital::disjoin(Phi_mom_beta, SPIN::Alpha); + DoubleVector occAlpha = getNewOccupations(Phi_n_a, Phi_mom_a); + DoubleVector occBeta = getNewOccupations(Phi_n_beta, Phi_mom_beta); + DoubleVector occNew(occAlpha.size() + occBeta.size()); + occNew << occAlpha, occBeta; + orbital::set_occupations(Phi_n, occNew); + mol.calculateOrbitalPositions(); + if (plevel >= 2) + mol.printOrbitalPositions(); + } + } + // MOM: save orbitals of current iteration for next iteration of the SCF procedure + if (deltaSCFMethod == "MOM") + Phi_mom = orbital::deep_copy(Phi_n); + orbital::orthonormalize(orb_prec, Phi_n, F_mat); // Compute Fock matrix and energy @@ -428,4 +459,51 @@ bool GroundStateSolver::needDiagonalization(int nIter, bool converged) const { return diag; } +/** + * @brief Determine new occupation vector according to MOM/IMOM procedure + * @param Phi_n: orbitals of current iteration n. + * @param Phi_mom: orbitals of last iteration n-1 (MOM) or first iteration (IMOM). + * + * According to MOM/IMOM procedure the occupation numbers for the current iteration get + * determined based on the overlap with the orbitals of an earlier iteration of the SCF procedure. + */ +DoubleVector GroundStateSolver::getNewOccupations(OrbitalVector &Phi_n, OrbitalVector &Phi_mom) { + DoubleMatrix overlap = orbital::calc_overlap_matrix(Phi_mom, Phi_n).real(); + DoubleVector occup = orbital::get_occupations(Phi_mom); // get occupation numbers of the orbitals of the first iteration + double occ1 = occup(0); + DoubleVector occNew = DoubleVector::Constant(occup.size(), occ1); + + // create vector which contains the positions of the second occupation number + DoubleVector currOcc = DoubleVector::Zero(occup.size()); + unsigned int nCurrOcc = 0; + double occ2 = 0.0; + for (unsigned int i = 1; i < occup.size(); i++) { + if (occup(i) != occ1) { + occ2 = occup(i); + currOcc(i) = 1.0; + nCurrOcc++; + } + } + + // only consider overlap with orbitals with the second occupation number + DoubleMatrix occOverlap = currOcc.asDiagonal() * overlap; + DoubleVector p = occOverlap.colwise().norm(); + + // debug print section + print_utils::matrix(3, "MOM overlap matrix", overlap, 2); + print_utils::vector(3, "MOM total overlap", p, 2); + + // sort by highest overlap + std::vector> sortme; + for (unsigned int q = 0; q < p.size(); q++) + sortme.push_back(std::pair(p(q), q)); + std::stable_sort(sortme.begin(), sortme.end()); + std::reverse(sortme.begin(), sortme.end()); + + // assign the second occupation number to orbitals with highest overlap + for (unsigned int q = 0; q < nCurrOcc; q++) + occNew(sortme[q].second) = occ2; + return occNew; +} + } // namespace mrchem diff --git a/src/scf_solver/GroundStateSolver.h b/src/scf_solver/GroundStateSolver.h index 40aac56d1..cad0871ac 100644 --- a/src/scf_solver/GroundStateSolver.h +++ b/src/scf_solver/GroundStateSolver.h @@ -58,6 +58,7 @@ class GroundStateSolver : public SCFSolver { void setRotation(int iter) { this->rotation = iter; } void setLocalize(bool loc) { this->localize = loc; } void setCheckpointFile(const std::string &file) { this->chkFile = file; } + void setDeltaSCFMethod(const std::string method) { this-> deltaSCFMethod = method; } nlohmann::json optimize(Molecule &mol, FockBuilder &F); @@ -66,6 +67,7 @@ class GroundStateSolver : public SCFSolver { bool localize{false}; ///< Use localized or canonical orbitals std::string chkFile; ///< Name of checkpoint file std::vector energy; + std::string deltaSCFMethod{"none"}; void reset() override; double calcPropertyError() const; @@ -74,6 +76,8 @@ class GroundStateSolver : public SCFSolver { bool needLocalization(int nIter, bool converged) const; bool needDiagonalization(int nIter, bool converged) const; + + DoubleVector getNewOccupations(OrbitalVector &Phi_n, OrbitalVector &Phi_mom); }; } // namespace mrchem diff --git a/src/scf_solver/HelmholtzVector.cpp b/src/scf_solver/HelmholtzVector.cpp index 70a1a4073..2d8acf89b 100644 --- a/src/scf_solver/HelmholtzVector.cpp +++ b/src/scf_solver/HelmholtzVector.cpp @@ -75,7 +75,7 @@ OrbitalVector HelmholtzVector::operator()(OrbitalVector &Phi) const { int pprec = Printer::getPrecision(); OrbitalVector out = orbital::param_copy(Phi); for (int i = 0; i < Phi.size(); i++) { - if (not mrcpp::mpi::my_orb(out[i])) continue; + if (not mrcpp::mpi::my_func(out[i])) continue; t_lap.start(); out[i] = apply(i, Phi[i]); @@ -114,7 +114,7 @@ OrbitalVector HelmholtzVector::apply(RankZeroOperator &V, OrbitalVector &Phi, Or OrbitalVector out = orbital::param_copy(Phi); for (int i = 0; i < Phi.size(); i++) { - if (not mrcpp::mpi::my_orb(out[i])) continue; + if (not mrcpp::mpi::my_func(out[i])) continue; t_lap.start(); Orbital Vphi_i = V(Phi[i]); @@ -138,23 +138,24 @@ OrbitalVector HelmholtzVector::apply(RankZeroOperator &V, OrbitalVector &Phi, Or * * Computes output as: out_i = -2H_i[phi_i] */ -Orbital HelmholtzVector::apply(int i, Orbital &phi) const { +Orbital HelmholtzVector::apply(int i, const Orbital &phi) const { ComplexDouble mu_i = std::sqrt(-2.0 * this->lambda(i)); if (std::abs(mu_i.imag()) > mrcpp::MachineZero) MSG_ABORT("Mu cannot be complex"); mrcpp::HelmholtzOperator H(*MRA, mu_i.real(), this->prec); - Orbital out = phi.paramCopy(); - if (phi.hasReal()) { - out.alloc(NUMBER::Real); - mrcpp::apply(this->prec, out.real(), H, phi.real(), -1, true); // Absolute prec - out.real().rescale(-1.0 / (2.0 * mrcpp::pi)); - } - if (phi.hasImag()) { - out.alloc(NUMBER::Imag); - mrcpp::apply(this->prec, out.imag(), H, phi.imag(), -1, true); // Absolute prec - double sign = (phi.conjugate()) ? 1.0 : -1.0; - out.imag().rescale(sign / (2.0 * mrcpp::pi)); + Orbital out = phi.paramCopy(true); + ComplexDouble metric[4][4]; + for (int i = 0; i < 4; i++) { + for (int j = 0; j < 4; j++) { + if (i == j) + metric[i][j] = 1.0; + else + metric[i][j] = 0.0; + } } + mrcpp::apply(this->prec, out, H, phi, metric, -1, true); // Absolute prec + out.rescale(-1.0 / (2.0 * mrcpp::pi)); + return out; } } // namespace mrchem diff --git a/src/scf_solver/HelmholtzVector.h b/src/scf_solver/HelmholtzVector.h index 4eff81d22..c3ee3a0bd 100644 --- a/src/scf_solver/HelmholtzVector.h +++ b/src/scf_solver/HelmholtzVector.h @@ -52,7 +52,7 @@ class HelmholtzVector final { double prec; ///< Precision for construction and application of Helmholtz operators DoubleVector lambda; ///< Helmholtz parameter, mu_i = sqrt(-2.0*lambda_i) - Orbital apply(int i, Orbital &phi) const; + Orbital apply(int i, const Orbital &phi) const; }; } // namespace mrchem diff --git a/src/scf_solver/KAIN.cpp b/src/scf_solver/KAIN.cpp index 4317b149d..6629c89b5 100644 --- a/src/scf_solver/KAIN.cpp +++ b/src/scf_solver/KAIN.cpp @@ -61,23 +61,23 @@ void KAIN::setupLinearSystem() { auto &phi_m = this->orbitals[nHistory][n]; auto &fPhi_m = this->dOrbitals[nHistory][n]; - if (mrcpp::mpi::my_orb(phi_m)) { + if (mrcpp::mpi::my_func(phi_m)) { for (int i = 0; i < nHistory; i++) { auto &phi_i = this->orbitals[i][n]; - auto dPhi_im = phi_m.paramCopy(); - mrcpp::cplxfunc::add(dPhi_im, 1.0, phi_i, -1.0, phi_m, -1.0); + auto dPhi_im = phi_m.paramCopy(true); + mrcpp::add(dPhi_im, 1.0, phi_i, -1.0, phi_m, -1.0); for (int j = 0; j < nHistory; j++) { auto &fPhi_j = this->dOrbitals[j][n]; - auto dfPhi_jm = fPhi_m.paramCopy(); - mrcpp::cplxfunc::add(dfPhi_jm, 1.0, fPhi_j, -1.0, fPhi_m, -1.0); + auto dfPhi_jm = fPhi_m.paramCopy(true); + mrcpp::add(dfPhi_jm, 1.0, fPhi_j, -1.0, fPhi_m, -1.0); // Ref. Harrisons KAIN paper the following has the wrong sign, // but we define the updates (lowercase f) with opposite sign. - orbA(i, j) -= orbital::dot(dPhi_im, dfPhi_jm); + orbA(i, j) -= mrcpp::dot(dPhi_im, dfPhi_jm); } - orbB(i) += orbital::dot(dPhi_im, fPhi_m); + orbB(i) += mrcpp::dot(dPhi_im, fPhi_m); } } double alpha = (this->scaling.size() == nOrbitals) ? scaling[n] : 1.0; @@ -136,9 +136,9 @@ void KAIN::expandSolution(double prec, OrbitalVector &Phi, OrbitalVector &dPhi, int m = 0; for (int n = 0; n < nOrbitals; n++) { if (this->sepOrbitals) m = n; - if (mrcpp::mpi::my_orb(Phi[n])) { + if (mrcpp::mpi::my_func(Phi[n])) { std::vector totCoefs; - std::vector totOrbs; + std::vector> totOrbs; auto &phi_m = this->orbitals[nHistory][n]; auto &fPhi_m = this->dOrbitals[nHistory][n]; @@ -149,37 +149,36 @@ void KAIN::expandSolution(double prec, OrbitalVector &Phi, OrbitalVector &dPhi, // but we define the updates (lowercase f) with opposite sign // (but not the orbitals themselves). for (int j = 0; j < nHistory; j++) { - ComplexVector partCoefs(4); - std::vector partOrbs; + std::vector partCoefs(4); + std::vector> partOrbs; - partCoefs(0) = {1.0, 0.0}; + partCoefs[0] = {1.0, 0.0}; auto &phi_j = this->orbitals[j][n]; partOrbs.push_back(phi_j); - partCoefs(1) = {1.0, 0.0}; + partCoefs[1] = {1.0, 0.0}; auto &fPhi_j = this->dOrbitals[j][n]; partOrbs.push_back(fPhi_j); - partCoefs(2) = {-1.0, 0.0}; + partCoefs[2] = {-1.0, 0.0}; partOrbs.push_back(phi_m); - partCoefs(3) = {-1.0, 0.0}; + partCoefs[3] = {-1.0, 0.0}; partOrbs.push_back(fPhi_m); - auto partStep = phi_m.paramCopy(); - mrcpp::cplxfunc::linear_combination(partStep, partCoefs, partOrbs, prec); + auto partStep = phi_m.paramCopy(true); + mrcpp::linear_combination(partStep, partCoefs, partOrbs, prec); auto c_j = this->c[m](j); totCoefs.push_back(c_j); totOrbs.push_back(partStep); } - // std::vector -> ComplexVector - ComplexVector coefsVec(totCoefs.size()); - for (int i = 0; i < totCoefs.size(); i++) coefsVec(i) = totCoefs[i]; + std::vector coefsVec(totCoefs.size()); + for (int i = 0; i < totCoefs.size(); i++) coefsVec[i] = totCoefs[i]; - dPhi[n] = Phi[n].paramCopy(); - mrcpp::cplxfunc::linear_combination(dPhi[n], coefsVec, totOrbs, prec); + dPhi[n] = Phi[n].paramCopy(true); + mrcpp::linear_combination(dPhi[n], coefsVec, totOrbs, prec); } } diff --git a/src/scf_solver/LinearResponseSolver.cpp b/src/scf_solver/LinearResponseSolver.cpp index fc0f99038..8417aa22c 100644 --- a/src/scf_solver/LinearResponseSolver.cpp +++ b/src/scf_solver/LinearResponseSolver.cpp @@ -76,8 +76,8 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ ComplexMatrix F_mat_y = F_mat_0 - omega * ComplexMatrix::Identity(Phi_0.size(), Phi_0.size()); RankZeroOperator V_0 = F_0.potential(); - RankZeroOperator V_1 = F_1.potential() + F_1.perturbation(); - + RankZeroOperator V_1 = F_1.perturbation(); + if( F_1.potential().isImag() == F_1.perturbation().isImag()) V_1 += F_1.potential(); double err_o = 1.0; double err_t = 1.0; DoubleVector errors_x = DoubleVector::Zero(Phi_0.size()); @@ -127,7 +127,7 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ mrcpp::print::time(2, "Applying V_1", t_lap); t_lap.start(); - mrcpp::mpifuncvec::orthogonalize(this->orth_prec, Psi_1, Phi_0); + mrcpp::orthogonalize(this->orth_prec, Psi_1, Phi_0); mrcpp::print::time(2, "Projecting (1 - rho_0)", t_lap); t_lap.start(); @@ -161,7 +161,7 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ kain_x.accelerate(orb_prec, X_n, dX_n); // Prepare for next iteration - X_n = orbital::add(1.0, X_n, 1.0, dX_n); + X_n = orbital::add(1.0, dX_n, 1.0, X_n); // The result inherits parameters from dX_n // Save checkpoint file if (this->checkpoint) orbital::save_orbitals(X_n, this->chkFileX); @@ -212,7 +212,7 @@ json LinearResponseSolver::optimize(double omega, Molecule &mol, FockBuilder &F_ kain_y.accelerate(orb_prec, Y_n, dY_n); // Prepare for next iteration - Y_n = orbital::add(1.0, Y_n, 1.0, dY_n); + Y_n = orbital::add(1.0, dY_n, 1.0, Y_n); // Save checkpoint file if (this->checkpoint) orbital::save_orbitals(Y_n, this->chkFileY); diff --git a/src/scf_solver/SCFSolver.cpp b/src/scf_solver/SCFSolver.cpp index 1dde77443..014224a0d 100644 --- a/src/scf_solver/SCFSolver.cpp +++ b/src/scf_solver/SCFSolver.cpp @@ -192,19 +192,17 @@ void SCFSolver::printOrbitals(const DoubleVector &norms, const DoubleVector &err if (print_head) println(2, o_head.str()); mrcpp::print::separator(2, '-'); - bool conv_tot = true; for (int i = 0; i < Phi.size(); i++) { bool conv_i = (errors(i) < this->orbThrs) or (this->orbThrs < 0.0); std::stringstream o_row; o_row << std::setw(w1) << i; - o_row << std::setw(w2) << Phi[i].printSpin(); - o_row << std::setw(w3) << Phi[i].getNNodes(NUMBER::Total); + o_row << std::setw(w2) << Orbital(Phi[i]).printSpin(); + o_row << std::setw(w3) << Phi[i].getNNodes(); o_row << std::setw(w4) << std::setprecision(2 * pprec) << std::fixed << norms(i); o_row << std::setw(w6) << std::setprecision(pprec) << std::scientific << errors(i); o_row << std::setw(w5) << conv_i; println(2, o_row.str()); if (Phi[i].hasReal()) println(5, Phi[i].real()); - if (not conv_i) conv_tot = false; } } diff --git a/src/surface_forces/LebedevData.cpp b/src/surface_forces/LebedevData.cpp index b6b2a9949..db7303ff9 100644 --- a/src/surface_forces/LebedevData.cpp +++ b/src/surface_forces/LebedevData.cpp @@ -39,91 +39,86 @@ #include "detail/Lebedev_125_5294.hpp" #include "detail/Lebedev_131_5810.hpp" -auto -lebedev(size_t N) -> std::tuple -{ - std::array available = { - 6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, - 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810 - }; +auto lebedev(size_t N) -> std::tuple { + std::array available = {6, 14, 26, 38, 50, 74, 86, 110, 146, 170, 194, 230, 266, 302, 350, 434, 590, 770, 974, 1202, 1454, 1730, 2030, 2354, 2702, 3074, 3470, 3890, 4334, 4802, 5294, 5810}; - const auto lb = std::lower_bound(available.cbegin(), available.cend(), N); - auto closest = (lb == available.cend()) ? available.back() : *lb; + const auto lb = std::lower_bound(available.cbegin(), available.cend(), N); + auto closest = (lb == available.cend()) ? available.back() : *lb; if (lb != available.cbegin()) { auto prec = lb - 1; - if (std::abs(closest - N) > std::abs(*prec - N)) + if (std::abs((int)(closest - N)) > std::abs((int)(*prec - N))) closest = *prec; } - switch (closest) { - case 6: - return detail::Lebedev_003_0006::quadrature(); - case 14: - return detail::Lebedev_005_0014::quadrature(); - case 26: - return detail::Lebedev_007_0026::quadrature(); - case 38: - return detail::Lebedev_009_0038::quadrature(); - case 50: - return detail::Lebedev_011_0050::quadrature(); - case 74: - return detail::Lebedev_013_0074::quadrature(); - case 86: - return detail::Lebedev_015_0086::quadrature(); - case 110: - return detail::Lebedev_017_0110::quadrature(); - case 146: - return detail::Lebedev_019_0146::quadrature(); - case 170: - return detail::Lebedev_021_0170::quadrature(); - case 194: - return detail::Lebedev_023_0194::quadrature(); - case 230: - return detail::Lebedev_025_0230::quadrature(); - case 266: - return detail::Lebedev_027_0266::quadrature(); - case 302: - return detail::Lebedev_029_0302::quadrature(); - case 350: - return detail::Lebedev_031_0350::quadrature(); - case 434: - return detail::Lebedev_035_0434::quadrature(); - case 590: - return detail::Lebedev_041_0590::quadrature(); - case 770: - return detail::Lebedev_047_0770::quadrature(); - case 974: - return detail::Lebedev_053_0974::quadrature(); - case 1202: - return detail::Lebedev_059_1202::quadrature(); - case 1454: - return detail::Lebedev_065_1454::quadrature(); - case 1730: - return detail::Lebedev_071_1730::quadrature(); - case 2030: - return detail::Lebedev_077_2030::quadrature(); - case 2354: - return detail::Lebedev_083_2354::quadrature(); - case 2702: - return detail::Lebedev_089_2702::quadrature(); - case 3074: - return detail::Lebedev_095_3074::quadrature(); - case 3470: - return detail::Lebedev_101_3470::quadrature(); - case 3890: - return detail::Lebedev_107_3890::quadrature(); - case 4334: - return detail::Lebedev_113_4334::quadrature(); - case 4802: - return detail::Lebedev_119_4802::quadrature(); - case 5294: - return detail::Lebedev_125_5294::quadrature(); - case 5810: - return detail::Lebedev_131_5810::quadrature(); + switch (closest) { + case 6: + return detail::Lebedev_003_0006::quadrature(); + case 14: + return detail::Lebedev_005_0014::quadrature(); + case 26: + return detail::Lebedev_007_0026::quadrature(); + case 38: + return detail::Lebedev_009_0038::quadrature(); + case 50: + return detail::Lebedev_011_0050::quadrature(); + case 74: + return detail::Lebedev_013_0074::quadrature(); + case 86: + return detail::Lebedev_015_0086::quadrature(); + case 110: + return detail::Lebedev_017_0110::quadrature(); + case 146: + return detail::Lebedev_019_0146::quadrature(); + case 170: + return detail::Lebedev_021_0170::quadrature(); + case 194: + return detail::Lebedev_023_0194::quadrature(); + case 230: + return detail::Lebedev_025_0230::quadrature(); + case 266: + return detail::Lebedev_027_0266::quadrature(); + case 302: + return detail::Lebedev_029_0302::quadrature(); + case 350: + return detail::Lebedev_031_0350::quadrature(); + case 434: + return detail::Lebedev_035_0434::quadrature(); + case 590: + return detail::Lebedev_041_0590::quadrature(); + case 770: + return detail::Lebedev_047_0770::quadrature(); + case 974: + return detail::Lebedev_053_0974::quadrature(); + case 1202: + return detail::Lebedev_059_1202::quadrature(); + case 1454: + return detail::Lebedev_065_1454::quadrature(); + case 1730: + return detail::Lebedev_071_1730::quadrature(); + case 2030: + return detail::Lebedev_077_2030::quadrature(); + case 2354: + return detail::Lebedev_083_2354::quadrature(); + case 2702: + return detail::Lebedev_089_2702::quadrature(); + case 3074: + return detail::Lebedev_095_3074::quadrature(); + case 3470: + return detail::Lebedev_101_3470::quadrature(); + case 3890: + return detail::Lebedev_107_3890::quadrature(); + case 4334: + return detail::Lebedev_113_4334::quadrature(); + case 4802: + return detail::Lebedev_119_4802::quadrature(); + case 5294: + return detail::Lebedev_125_5294::quadrature(); + case 5810: + return detail::Lebedev_131_5810::quadrature(); default: // FIXME error handling std::abort(); } -} \ No newline at end of file +} diff --git a/src/surface_forces/LebedevData.h b/src/surface_forces/LebedevData.h index eccc5e04e..0da0378d9 100644 --- a/src/surface_forces/LebedevData.h +++ b/src/surface_forces/LebedevData.h @@ -9,5 +9,4 @@ * @param[in] N * @return the weights and points. */ -auto -lebedev(size_t N) -> std::tuple; \ No newline at end of file +auto lebedev(size_t N) -> std::tuple; \ No newline at end of file diff --git a/src/surface_forces/SurfaceForce.cpp b/src/surface_forces/SurfaceForce.cpp index b3b9d8cbe..d447a9a7c 100644 --- a/src/surface_forces/SurfaceForce.cpp +++ b/src/surface_forces/SurfaceForce.cpp @@ -10,8 +10,8 @@ #include "qmfunctions/orbital_utils.h" #include "qmoperators/one_electron/NablaOperator.h" -#include #include "qmoperators/one_electron/NuclearGradientOperator.h" +#include #include "chemistry/Molecule.h" #include "chemistry/Nucleus.h" @@ -20,19 +20,19 @@ #include #include "mrdft/Factory.h" +#include "mrdft/Functional.h" #include "mrdft/MRDFT.h" #include "mrdft/xc_utils.h" #include "qmoperators/two_electron/XCOperator.h" -#include "mrdft/Functional.h" #include "qmoperators/one_electron/HessianOperator.h" #include "tensor/RankOneOperator.h" #include "surface_forces/lebedev.h" #include "surface_forces/xcStress.h" -#include -#include #include +#include +#include #include @@ -50,7 +50,7 @@ namespace surface_force { * @param nucCharge The charges of the nuclei. Shape (nNuc,). * @param nucSmoothing The smoothing parameter for the nuclei. Shape (nNuc,). * @param gridPos The positions of the grid points where the field should be evaluated. Shape (nGrid, 3). -*/ + */ MatrixXd nuclearEfield(const MatrixXd &nucPos, const VectorXd &nucCharge, const VectorXd &nucSmoothing, const MatrixXd gridPos) { int nGrid = gridPos.rows(); int nNuc = nucPos.rows(); @@ -58,19 +58,10 @@ MatrixXd nuclearEfield(const MatrixXd &nucPos, const VectorXd &nucCharge, const Vector3d r_vect; double r; double r2, r3; - double temp; - double c, q; - double c2, c3; - double c3_times_sqrt_pi_times_three; - double sqrt_pi = std::sqrt(M_PI); + double q; for (int i = 0; i < nNuc; ++i) { - c = nucSmoothing(i); q = nucCharge(i); - c2 = c * c; - c3 = c2 * c; - c3_times_sqrt_pi_times_three = 3. * std::sqrt(M_PI) * c3; - for (int j = 0; j < nGrid; j++) - { + for (int j = 0; j < nGrid; j++) { r_vect = nucPos.row(i) - gridPos.row(j); r = r_vect.norm(); r2 = r * r; @@ -78,7 +69,7 @@ MatrixXd nuclearEfield(const MatrixXd &nucPos, const VectorXd &nucCharge, const Efield.row(j) += q * r_vect / r3; // This would compute the electric field for the finite point like nucleus. It does not improve accuracy since the integration speres // are large enough to not be affected by the finite point like nucleus. It is kept here for reference. - // Efield.row(j) += q * r_vect / r * (std::erf(r / c) / r2 - 2 * std::exp(-r2/c2)/(sqrt_pi * c * r) + 2.0 * r * std::exp(-r2 / c2) / c3_times_sqrt_pi_times_three + // Efield.row(j) += q * r_vect / r * (std::erf(r / c) / r2 - 2 * std::exp(-r2/c2)/(sqrt_pi * c * r) + 2.0 * r * std::exp(-r2 / c2) / c3_times_sqrt_pi_times_three // + 128.0 * r * std::exp(-4.0 * r2 / c2) / c3_times_sqrt_pi_times_three); } } @@ -87,9 +78,9 @@ MatrixXd nuclearEfield(const MatrixXd &nucPos, const VectorXd &nucCharge, const /** * @brief Calculates the coulomb potential due to the given density. -*/ -mrcpp::ComplexFunction calcPotential(Density &rho, mrcpp::PoissonOperator &poisson, double prec) { - mrcpp::ComplexFunction V(false); + */ +mrcpp::CompFunction<3> calcPotential(Density &rho, mrcpp::PoissonOperator &poisson, double prec) { + mrcpp::CompFunction<3> V(false); V.alloc(mrchem::NUMBER::Real); mrcpp::apply(prec, V.real(), poisson, rho.real()); return V; @@ -99,12 +90,11 @@ mrcpp::ComplexFunction calcPotential(Density &rho, mrcpp::PoissonOperator &poiss * @brief Calculates the electric field due to the electrons. * @param negEfield The negative gradient of the electric field. Shape (3,). * @param gridPos The positions of the grid points where the field should be evaluated. Shape (nGrid, 3). -*/ -MatrixXd electronicEfield(mrchem::OrbitalVector &negEfield, const MatrixXd &gridPos) { + */ +MatrixXd electronicEfield(std::vector &negEfield, const MatrixXd &gridPos) { int nGrid = gridPos.rows(); MatrixXd Efield = MatrixXd::Zero(nGrid, 3); - for (int i = 0; i < nGrid; i++) - { + for (int i = 0; i < nGrid; i++) { std::array pos = {gridPos(i, 0), gridPos(i, 1), gridPos(i, 2)}; Efield(i, 0) = -negEfield[0].real().evalf(pos); Efield(i, 1) = -negEfield[1].real().evalf(pos); @@ -119,23 +109,22 @@ MatrixXd electronicEfield(mrchem::OrbitalVector &negEfield, const MatrixXd &grid * @param negEfield Negative electric field (gradient of potential) * @param gridPos The positions of the grid points where the field should be evaluated. Shape (nGrid, 3). * @param prec The precision value used in the calculation. -*/ -std::vector maxwellStress(const Molecule &mol, mrchem::OrbitalVector &negEfield, const MatrixXd &gridPos, double prec){ + */ +std::vector maxwellStress(const Molecule &mol, std::vector &negEfield, const MatrixXd &gridPos, double prec) { int nGrid = gridPos.rows(); int nNuc = mol.getNNuclei(); Eigen::MatrixXd nucPos(nNuc, 3); Eigen::VectorXd nucCharge(nNuc); Eigen::VectorXd nucSmoothing(nNuc); - for (int i = 0; i < nNuc; i++) - { + for (int i = 0; i < nNuc; i++) { std::array coord = mol.getNuclei()[i].getCoord(); nucPos(i, 0) = coord[0]; nucPos(i, 1) = coord[1]; nucPos(i, 2) = coord[2]; nucCharge(i) = mol.getNuclei()[i].getCharge(); double tmp = 0.00435 * prec / std::pow(nucCharge(i), 5.0); - nucSmoothing(i) = std::cbrt(tmp); + nucSmoothing(i) = std::cbrt(tmp); } MatrixXd Efield = electronicEfield(negEfield, gridPos) + nuclearEfield(nucPos, nucCharge, nucSmoothing, gridPos); @@ -143,17 +132,11 @@ std::vector maxwellStress(const Molecule &mol, mrchem::OrbitalV std::vector stress(nGrid); for (int i = 0; i < nGrid; i++) { for (int i1 = 0; i1 < 3; i1++) { - for (int i2 = 0; i2 < 3; i2++) { - stress[i](i1, i2) = Efield(i, i1) * Efield(i, i2); - } + for (int i2 = 0; i2 < 3; i2++) { stress[i](i1, i2) = Efield(i, i1) * Efield(i, i2); } } - for (int i1 = 0; i1 < 3; i1++){ - stress[i](i1, i1) = stress[i](i1, i1) - 0.5 * (Efield(i, 0) * Efield(i, 0) + Efield(i, 1) * Efield(i, 1) + Efield(i, 2) * Efield(i, 2)); - } - for (int i1 = 0; i1 < 3; i1++){ - for (int i2 = 0; i2 < 3; i2++){ - stress[i](i1, i2) *= 1.0 / (4 * M_PI); - } + for (int i1 = 0; i1 < 3; i1++) { stress[i](i1, i1) = stress[i](i1, i1) - 0.5 * (Efield(i, 0) * Efield(i, 0) + Efield(i, 1) * Efield(i, 1) + Efield(i, 2) * Efield(i, 2)); } + for (int i1 = 0; i1 < 3; i1++) { + for (int i2 = 0; i2 < 3; i2++) { stress[i](i1, i2) *= 1.0 / (4 * M_PI); } } } return stress; @@ -161,9 +144,8 @@ std::vector maxwellStress(const Molecule &mol, mrchem::OrbitalV /** * @brief Calculates the kinetic stress tensor for the given molecule. See the function description for the formula. -*/ -std::vector kineticStress(const Molecule &mol, OrbitalVector &Phi, std::vector> &nablaPhi - , std::vector &hessRho, double prec, const MatrixXd &gridPos){ + */ +std::vector kineticStress(const Molecule &mol, OrbitalVector &Phi, std::vector> &nablaPhi, std::vector &hessRho, double prec, const MatrixXd &gridPos) { // original formula for kinetic stress: // sigma_ij = 0.5 \sum_k phi_k del_i del_j phi_k - (del_i phi_k) (del_j phi_k) @@ -172,37 +154,31 @@ std::vector kineticStress(const Molecule &mol, OrbitalVector &Phi, std // That way, only second derivatives of density is needed which speeds things up. quite a lot. int nGrid = gridPos.rows(); - int nOrbs = Phi.size(); - - double StressArray[nGrid][3][3]; - - double orbVal; std::vector stress(nGrid); Eigen::MatrixXd voigtStress = Eigen::MatrixXd::Zero(nGrid, 6); std::array pos; double n1, n2, n3; - int occ; + double occ; for (int iOrb = 0; iOrb < Phi.size(); iOrb++) { occ = Phi[iOrb].occ(); - + for (int i = 0; i < nGrid; i++) { - if (mrcpp::mpi::my_orb(iOrb)) { - pos[0] = gridPos(i, 0); - pos[1] = gridPos(i, 1); - pos[2] = gridPos(i, 2); - n1 = nablaPhi[iOrb][0].real().evalf(pos); - n2 = nablaPhi[iOrb][1].real().evalf(pos); - n3 = nablaPhi[iOrb][2].real().evalf(pos); - voigtStress(i, 0) -= occ * n1 * n1; - voigtStress(i, 1) -= occ * n2 * n2; - voigtStress(i, 2) -= occ * n3 * n3; - voigtStress(i, 5) -= occ * n1 * n2; - voigtStress(i, 4) -= occ * n1 * n3; - voigtStress(i, 3) -= occ * n2 * n3; + if (mrcpp::mpi::my_func(iOrb)) { + pos[0] = gridPos(i, 0); + pos[1] = gridPos(i, 1); + pos[2] = gridPos(i, 2); + n1 = nablaPhi[iOrb][0].real().evalf(pos); + n2 = nablaPhi[iOrb][1].real().evalf(pos); + n3 = nablaPhi[iOrb][2].real().evalf(pos); + voigtStress(i, 0) -= occ * n1 * n1; + voigtStress(i, 1) -= occ * n2 * n2; + voigtStress(i, 2) -= occ * n3 * n3; + voigtStress(i, 5) -= occ * n1 * n2; + voigtStress(i, 4) -= occ * n1 * n3; + voigtStress(i, 3) -= occ * n2 * n3; } - } } mrcpp::mpi::allreduce_matrix(voigtStress, mrcpp::mpi::comm_wrk); @@ -219,9 +195,7 @@ std::vector kineticStress(const Molecule &mol, OrbitalVector &Phi, std } for (int i = 0; i < nGrid; i++) { - stress[i] << voigtStress(i, 0), voigtStress(i, 5), voigtStress(i, 4), - voigtStress(i, 5), voigtStress(i, 1), voigtStress(i, 3), - voigtStress(i, 4), voigtStress(i, 3), voigtStress(i, 2); + stress[i] << voigtStress(i, 0), voigtStress(i, 5), voigtStress(i, 4), voigtStress(i, 5), voigtStress(i, 1), voigtStress(i, 3), voigtStress(i, 4), voigtStress(i, 3), voigtStress(i, 2); } return stress; } @@ -232,21 +206,19 @@ std::vector kineticStress(const Molecule &mol, OrbitalVector &Phi, std * @param pos The matrix containing the positions of the points. Shape (nPoints, 3). * @return A vector containing the distances to the nearest neighbor for each point. */ -VectorXd distanceToNearestNeighbour(MatrixXd pos){ +VectorXd distanceToNearestNeighbour(MatrixXd pos) { int n = pos.rows(); VectorXd dist(n); double temp; - if (n == 1){ + if (n == 1) { dist(0) = 1.0; } else { - for (int i = 0; i < n; i++){ + for (int i = 0; i < n; i++) { dist(i) = (pos.row(i) - pos.row((i + 1) % n)).norm(); - for (int j = 0; j < n; j++){ - if (i != j){ + for (int j = 0; j < n; j++) { + if (i != j) { temp = (pos.row(i) - pos.row(j)).norm(); - if (temp < dist(i)){ - dist(i) = temp; - } + if (temp < dist(i)) { dist(i) = temp; } } } } @@ -263,12 +235,9 @@ VectorXd distanceToNearestNeighbour(MatrixXd pos){ * @param json_fock The JSON object containing the Fock matrix settings. * @return The matrix of forces, shape (nAtoms, 3). */ -Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi, double prec, const json &json_fock - , std::string leb_prec, double radius_factor) { +Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi, double prec, const json &json_fock, std::string leb_prec, double radius_factor) { - if (radius_factor > 0.95 && radius_factor < 0.05){ - MSG_ABORT("Invalid value of radius_factor") - } + if (radius_factor > 0.95 || radius_factor < 0.05) { MSG_ABORT("Invalid value of radius_factor") } // setup density mrchem::Density rho(false); @@ -283,8 +252,8 @@ Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi mrchem::NablaOperator nabla(mrcd); nabla.setup(prec); double abs_prec = prec / mrchem::orbital::get_electron_number(Phi); - mrcpp::ComplexFunction pot = calcPotential(rho, poisson_op, abs_prec); - mrchem::OrbitalVector negEfield = nabla(pot); + mrcpp::CompFunction<3> pot = calcPotential(rho, poisson_op, abs_prec); + std::vector negEfield = nabla(pot); // set up operators for kinetic stress: int derivOrder1 = 1; @@ -297,19 +266,16 @@ Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi std::vector> nablaPhi(Phi.size()); std::vector hessRho = hess(rho); for (int i = 0; i < Phi.size(); i++) { - if (mrcpp::mpi::my_orb(i)) { - nablaPhi[i] = nabla(Phi[i]); - } + if (mrcpp::mpi::my_func(i)) { nablaPhi[i] = nabla(Phi[i]); } } // setup xc stuff: int order = 0; - bool shared_memory = json_fock["xc_operator"]["shared_memory"]; auto json_xcfunc = json_fock["xc_operator"]["xc_functional"]; bool xc_spin = json_xcfunc["spin"]; auto xc_cutoff = json_xcfunc["cutoff"]; auto xc_funcs = json_xcfunc["functionals"]; auto xc_order = order + 1; - auto funcVectorShared = std::make_shared(Phi); + auto funcVectorShared = std::make_shared(Phi); mrdft::Factory xc_factory(*MRA); xc_factory.setSpin(xc_spin); @@ -352,17 +318,13 @@ Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi VectorXd dist = distanceToNearestNeighbour(posmatrix); int nLebPoints = 0; - int nTinyPoints = 1; if (leb_prec == "low") { nLebPoints = 194; - } - else if (leb_prec == "medium"){ + } else if (leb_prec == "medium") { nLebPoints = 434; - } - else if (leb_prec == "high") { + } else if (leb_prec == "high") { nLebPoints = 770; - } - else { + } else { MSG_ABORT("Invalid lebedev precision"); } @@ -379,14 +341,12 @@ Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi MatrixXd gridPos = integrator.getPoints(); VectorXd weights = integrator.getWeights(); MatrixXd normals = integrator.getNormals(); - std::vector xcStress = getXCStress(mrdft_p, *xc_pot_vector, std::make_shared(Phi), - std::make_shared(nabla), gridPos, xc_spin, prec); - - + std::vector xcStress = getXCStress(mrdft_p, *xc_pot_vector, std::make_shared(Phi), std::make_shared(nabla), gridPos, xc_spin, prec); + std::vector kstress = kineticStress(mol, Phi, nablaPhi, hessRho, prec, gridPos); std::vector mstress = maxwellStress(mol, negEfield, gridPos, prec); std::vector stress(integrator.n); - for (int i = 0; i < integrator.n; i++){ + for (int i = 0; i < integrator.n; i++) { stress[i] = xcStress[i] + kstress[i] + mstress[i]; forces.row(iAtom) -= stress[i] * normals.row(i).transpose() * weights(i); } diff --git a/src/surface_forces/SurfaceForce.h b/src/surface_forces/SurfaceForce.h index 00c570c1d..93cee4337 100644 --- a/src/surface_forces/SurfaceForce.h +++ b/src/surface_forces/SurfaceForce.h @@ -1,20 +1,18 @@ #ifndef SURFACEFORCE_H #define SURFACEFORCE_H -#include -#include "qmfunctions/Orbital.h" #include "chemistry/Molecule.h" -#include +#include "qmfunctions/Orbital.h" #include +#include #include +#include namespace surface_force { // Function declaration -Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi, double prec - , const json &json_fock, std::string leb_prec, double radius_factor); +Eigen::MatrixXd surface_forces(mrchem::Molecule &mol, mrchem::OrbitalVector &Phi, double prec, const json &json_fock, std::string leb_prec, double radius_factor); } // namespace surface_force #endif // SURFACEFORCE_H - diff --git a/src/surface_forces/detail/lebedev_utils.cpp b/src/surface_forces/detail/lebedev_utils.cpp index cf231d5a5..2811ba5e6 100644 --- a/src/surface_forces/detail/lebedev_utils.cpp +++ b/src/surface_forces/detail/lebedev_utils.cpp @@ -6,167 +6,141 @@ #include namespace detail { -auto -a1(double w) -> std::tuple, Eigen::Matrix> -{ - auto a = 1.0; +auto a1(double w) -> std::tuple, Eigen::Matrix> { + auto a = 1.0; - Eigen::Matrix xs{ { +a, -a, 0.0, 0.0, 0.0, 0.0 }, - { 0.0, 0.0, +a, -a, 0.0, 0.0 }, - { 0.0, 0.0, 0.0, 0.0, +a, -a } }; + Eigen::Matrix xs{{+a, -a, 0.0, 0.0, 0.0, 0.0}, {0.0, 0.0, +a, -a, 0.0, 0.0}, {0.0, 0.0, 0.0, 0.0, +a, -a}}; - return { Eigen::Matrix::Constant(w), xs }; + return {Eigen::Matrix::Constant(w), xs}; } -auto -a2(double w) -> std::tuple, Eigen::Matrix> -{ - auto a = 1.0 / std::sqrt(2); +auto a2(double w) -> std::tuple, Eigen::Matrix> { + auto a = 1.0 / std::sqrt(2); - Eigen::Matrix xs{ { +a, +a, -a, -a, +a, +a, -a, -a, 0., 0., 0., 0. }, - { +a, -a, +a, -a, 0., 0., 0., 0., +a, +a, -a, -a }, - { 0., 0., 0., 0., +a, -a, +a, -a, +a, -a, +a, -a } }; + Eigen::Matrix xs{{+a, +a, -a, -a, +a, +a, -a, -a, 0., 0., 0., 0.}, {+a, -a, +a, -a, 0., 0., 0., 0., +a, +a, -a, -a}, {0., 0., 0., 0., +a, -a, +a, -a, +a, -a, +a, -a}}; - return { Eigen::Matrix::Constant(w), xs }; + return {Eigen::Matrix::Constant(w), xs}; } -auto -a3(double w) -> std::tuple, Eigen::Matrix> -{ - auto a = 1.0 / std::sqrt(3); +auto a3(double w) -> std::tuple, Eigen::Matrix> { + auto a = 1.0 / std::sqrt(3); - Eigen::Matrix xs{ { +a, +a, +a, +a, -a, -a, -a, -a }, - { +a, +a, -a, -a, +a, +a, -a, -a }, - { +a, -a, +a, -a, +a, -a, +a, -a } }; + Eigen::Matrix xs{{+a, +a, +a, +a, -a, -a, -a, -a}, {+a, +a, -a, -a, +a, +a, -a, -a}, {+a, -a, +a, -a, +a, -a, +a, -a}}; - return { Eigen::Matrix::Constant(w), xs }; + return {Eigen::Matrix::Constant(w), xs}; } -auto -pq0(double w, double x) -> std::tuple, Eigen::Matrix> -{ - auto a = std::sin(x * M_PI); - auto b = std::cos(x * M_PI); +auto pq0(double w, double x) -> std::tuple, Eigen::Matrix> { + auto a = std::sin(x * M_PI); + auto b = std::cos(x * M_PI); - Eigen::Matrix xs{ - { +a, -a, -a, +a, +b, -b, -b, +b, +a, -a, -a, +a, +b, -b, -b, +b, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 }, - { +b, +b, -b, -b, +a, +a, -a, -a, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, +a, -a, -a, +a, +b, -b, -b, +b }, - { 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, +b, +b, -b, -b, +a, +a, -a, -a, +b, +b, -b, -b, +a, +a, -a, -a } - }; + Eigen::Matrix xs{{+a, -a, -a, +a, +b, -b, -b, +b, +a, -a, -a, +a, +b, -b, -b, +b, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}, + {+b, +b, -b, -b, +a, +a, -a, -a, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, +a, -a, -a, +a, +b, -b, -b, +b}, + {0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, +b, +b, -b, -b, +a, +a, -a, -a, +b, +b, -b, -b, +a, +a, -a, -a}}; - return { Eigen::Matrix::Constant(w), xs }; + return {Eigen::Matrix::Constant(w), xs}; } -auto -llm(double w, double x) -> std::tuple, Eigen::Matrix> -{ - auto a = std::sin(x * M_PI) / std::sqrt(2); - auto b = std::cos(x * M_PI); +auto llm(double w, double x) -> std::tuple, Eigen::Matrix> { + auto a = std::sin(x * M_PI) / std::sqrt(2); + auto b = std::cos(x * M_PI); - Eigen::Matrix xs{ - { +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +b, +b, +b, +b, -b, -b, -b, -b }, - { +a, +a, -a, -a, +a, +a, -a, -a, +b, +b, +b, +b, -b, -b, -b, -b, +a, -a, +a, -a, +a, -a, +a, -a }, - { +b, +b, +b, +b, -b, -b, -b, -b, +a, +a, -a, -a, +a, +a, -a, -a, +a, +a, -a, -a, +a, +a, -a, -a } - }; + Eigen::Matrix xs{{+a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +a, -a, +b, +b, +b, +b, -b, -b, -b, -b}, + {+a, +a, -a, -a, +a, +a, -a, -a, +b, +b, +b, +b, -b, -b, -b, -b, +a, -a, +a, -a, +a, -a, +a, -a}, + {+b, +b, +b, +b, -b, -b, -b, -b, +a, +a, -a, -a, +a, +a, -a, -a, +a, +a, -a, -a, +a, +a, -a, -a}}; - return { Eigen::Matrix::Constant(w), xs }; + return {Eigen::Matrix::Constant(w), xs}; } -auto -rsw(double w, double x, double y) -> std::tuple, Eigen::Matrix> -{ - auto sinx = std::sin(x * M_PI); - auto siny = std::sin(y * M_PI); - auto cosx = std::cos(x * M_PI); - auto cosy = std::cos(y * M_PI); - - auto a = sinx * cosy; - auto b = sinx * siny; - auto c = cosx; - - Eigen::Matrix xs{ - { +a, +c, +b, +b, +c, +a, -a, +c, +b, +b, +c, -a, +a, +c, -b, -b, +c, +a, +a, -c, +b, +b, -c, +a, - -a, +c, -b, -b, +c, -a, -a, -c, +b, +b, -c, -a, +a, -c, -b, -b, -c, +a, -a, -c, -b, -b, -c, -a }, - { +b, +a, +c, +a, +b, +c, +b, -a, +c, -a, +b, +c, -b, +a, +c, +a, -b, +c, +b, +a, -c, +a, +b, -c, - -b, -a, +c, -a, -b, +c, +b, -a, -c, -a, +b, -c, -b, +a, -c, +a, -b, -c, -b, -a, -c, -a, -b, -c }, - { +c, +b, +a, +c, +a, +b, +c, +b, -a, +c, -a, +b, +c, -b, +a, +c, +a, -b, -c, +b, +a, -c, +a, +b, - +c, -b, -a, +c, -a, -b, -c, +b, -a, -c, -a, +b, -c, -b, +a, -c, +a, -b, -c, -b, -a, -c, -a, -b } - }; - - return { Eigen::Matrix::Constant(w), xs }; +auto rsw(double w, double x, double y) -> std::tuple, Eigen::Matrix> { + auto sinx = std::sin(x * M_PI); + auto siny = std::sin(y * M_PI); + auto cosx = std::cos(x * M_PI); + auto cosy = std::cos(y * M_PI); + + auto a = sinx * cosy; + auto b = sinx * siny; + auto c = cosx; + + Eigen::Matrix xs{{+a, +c, +b, +b, +c, +a, -a, +c, +b, +b, +c, -a, +a, +c, -b, -b, +c, +a, +a, -c, +b, +b, -c, +a, + -a, +c, -b, -b, +c, -a, -a, -c, +b, +b, -c, -a, +a, -c, -b, -b, -c, +a, -a, -c, -b, -b, -c, -a}, + {+b, +a, +c, +a, +b, +c, +b, -a, +c, -a, +b, +c, -b, +a, +c, +a, -b, +c, +b, +a, -c, +a, +b, -c, + -b, -a, +c, -a, -b, +c, +b, -a, -c, -a, +b, -c, -b, +a, -c, +a, -b, -c, -b, -a, -c, -a, -b, -c}, + {+c, +b, +a, +c, +a, +b, +c, +b, -a, +c, -a, +b, +c, -b, +a, +c, +a, -b, -c, +b, +a, -c, +a, +b, + +c, -b, -a, +c, -a, -b, -c, +b, -a, -c, -a, +b, -c, -b, +a, -c, +a, -b, -c, -b, -a, -c, -a, -b}}; + + return {Eigen::Matrix::Constant(w), xs}; } -auto -n_points_to_degree(size_t N) -> size_t -{ - switch (N) { - case 6: - return 3; - case 14: - return 5; - case 26: - return 7; - case 38: - return 9; - case 50: - return 11; - case 74: - return 13; - case 86: - return 15; - case 110: - return 17; - case 146: - return 19; - case 170: - return 21; - case 194: - return 23; - case 230: - return 25; - case 266: - return 27; - case 302: - return 39; - case 350: - return 31; - case 434: - return 35; - case 590: - return 41; - case 770: - return 47; - case 974: - return 53; - case 1202: - return 59; - case 1454: - return 65; - case 1730: - return 71; - case 2030: - return 77; - case 2354: - return 83; - case 2702: - return 89; - case 3074: - return 95; - case 3470: - return 101; - case 3890: - return 107; - case 4334: - return 113; - case 4802: - return 119; - case 5294: - return 125; - case 5810: - return 131; - default: - // FIXME error handling - std::abort(); - } +auto n_points_to_degree(size_t N) -> size_t { + switch (N) { + case 6: + return 3; + case 14: + return 5; + case 26: + return 7; + case 38: + return 9; + case 50: + return 11; + case 74: + return 13; + case 86: + return 15; + case 110: + return 17; + case 146: + return 19; + case 170: + return 21; + case 194: + return 23; + case 230: + return 25; + case 266: + return 27; + case 302: + return 39; + case 350: + return 31; + case 434: + return 35; + case 590: + return 41; + case 770: + return 47; + case 974: + return 53; + case 1202: + return 59; + case 1454: + return 65; + case 1730: + return 71; + case 2030: + return 77; + case 2354: + return 83; + case 2702: + return 89; + case 3074: + return 95; + case 3470: + return 101; + case 3890: + return 107; + case 4334: + return 113; + case 4802: + return 119; + case 5294: + return 125; + case 5810: + return 131; + default: + // FIXME error handling + std::abort(); + } } } // namespace detail diff --git a/src/surface_forces/lebedev.cpp b/src/surface_forces/lebedev.cpp index 61acd2239..c6111c54f 100644 --- a/src/surface_forces/lebedev.cpp +++ b/src/surface_forces/lebedev.cpp @@ -4,103 +4,102 @@ */ #include "lebedev.h" -#include +#include "surface_forces/LebedevData.h" +#include +#include #include +#include #include #include -#include -#include -#include "surface_forces/LebedevData.h" +/** + * @brief Constructor for the LebedevIntegrator class. + * @param filename The name of the file containing the Lebedev grid data. + * @param radius The radius of the sphere. + * @param center Center of the sphere. + */ +LebedevIntegrator::LebedevIntegrator(int nPoints, double radius, const Eigen::Vector3d ¢er) { + getLebedevData(nPoints); + calculateCartesianPoints(radius, center); +} - /** - * @brief Constructor for the LebedevIntegrator class. - * @param filename The name of the file containing the Lebedev grid data. - * @param radius The radius of the sphere. - * @param center Center of the sphere. - */ - LebedevIntegrator::LebedevIntegrator(int nPoints, double radius, const Eigen::Vector3d& center) { - getLebedevData(nPoints); - calculateCartesianPoints(radius, center); - } +/** + * @brief Get the Cartesian coordinates of the Lebedev grid points. + * @return A matrix containing the Cartesian coordinates of the Lebedev grid points. + */ +Eigen::MatrixXd LebedevIntegrator::getPoints() const { + return points; +} - /** - * @brief Get the Cartesian coordinates of the Lebedev grid points. - * @return A matrix containing the Cartesian coordinates of the Lebedev grid points. - */ - Eigen::MatrixXd LebedevIntegrator::getPoints() const { return points; } - - /** - * @brief Get the weights associated with each Lebedev grid point. - * @return A vector containing the weights associated with each Lebedev grid point. - */ - Eigen::VectorXd LebedevIntegrator::getWeights() const { return weights; } - - /** - * @brief Get the normal vectors at each Lebedev grid point. - * @return A matrix containing the normal vectors at each Lebedev grid point. - */ - Eigen::MatrixXd LebedevIntegrator::getNormals() const { return normals; } - - /** - * @brief Read the Lebedev grid data from a file. - * @param filename The name of the file containing the Lebedev grid data. - * @throw std::runtime_error if the file cannot be opened. - */ - void LebedevIntegrator::readLebedevFile(const std::string& filename) { - std::ifstream file(filename); - if (!file.is_open()) { - throw std::runtime_error("Could not open the lebedev data file."); - } - std::string line; - std::vector thetaVec, phiVec, weightVec; +/** + * @brief Get the weights associated with each Lebedev grid point. + * @return A vector containing the weights associated with each Lebedev grid point. + */ +Eigen::VectorXd LebedevIntegrator::getWeights() const { + return weights; +} - while (getline(file, line)) { - double theta, phi, weight; - std::istringstream iss(line); - if (!(iss >> theta >> phi >> weight)) { break; } // error +/** + * @brief Get the normal vectors at each Lebedev grid point. + * @return A matrix containing the normal vectors at each Lebedev grid point. + */ +Eigen::MatrixXd LebedevIntegrator::getNormals() const { + return normals; +} - thetaVec.push_back(theta * M_PI / 180.0); - phiVec.push_back(phi * M_PI / 180.0); - weightVec.push_back(weight); - } +/** + * @brief Read the Lebedev grid data from a file. + * @param filename The name of the file containing the Lebedev grid data. + * @throw std::runtime_error if the file cannot be opened. + */ +void LebedevIntegrator::readLebedevFile(const std::string &filename) { + std::ifstream file(filename); + if (!file.is_open()) { throw std::runtime_error("Could not open the lebedev data file."); } + std::string line; + std::vector thetaVec, phiVec, weightVec; + + while (getline(file, line)) { + double theta, phi, weight; + std::istringstream iss(line); + if (!(iss >> theta >> phi >> weight)) { break; } // error + + thetaVec.push_back(theta * M_PI / 180.0); + phiVec.push_back(phi * M_PI / 180.0); + weightVec.push_back(weight); + } - n = thetaVec.size(); - points = Eigen::MatrixXd(n, 3); - weights = Eigen::VectorXd(n); - normals = Eigen::MatrixXd(n, 3); + n = thetaVec.size(); + points = Eigen::MatrixXd(n, 3); + weights = Eigen::VectorXd(n); + normals = Eigen::MatrixXd(n, 3); - for (int i = 0; i < n; ++i) { - weights[i] = weightVec[i]; - normals.row(i) << cos(thetaVec[i]) * sin(phiVec[i]), sin(thetaVec[i]) * sin(phiVec[i]), cos(phiVec[i]); - } + for (int i = 0; i < n; ++i) { + weights[i] = weightVec[i]; + normals.row(i) << cos(thetaVec[i]) * sin(phiVec[i]), sin(thetaVec[i]) * sin(phiVec[i]), cos(phiVec[i]); } +} - /** - * @brief Get the Lebedev data for a given number of grid points. - * @param n The number of Lebedev grid points. - */ - void LebedevIntegrator::getLebedevData(int nPoints) { - std::tuple dat = lebedev(nPoints); - weights = std::get<0>(dat); - n = weights.size(); - normals = std::get<1>(dat).transpose(); - points = Eigen::MatrixXd(n, 3); - } - - - /** - * @brief Calculate the Cartesian coordinates of the Lebedev grid points. - * @param radius The radius of the sphere. - * @param center Center of the sphere. - */ - void LebedevIntegrator::calculateCartesianPoints(double radius, const Eigen::Vector3d ¢er) { - for (int i = 0; i < n; ++i) { - points.row(i) = radius * normals.row(i) + center.transpose(); - } - weights *= 4.0 * M_PI * radius * radius; - } +/** + * @brief Get the Lebedev data for a given number of grid points. + * @param n The number of Lebedev grid points. + */ +void LebedevIntegrator::getLebedevData(int nPoints) { + std::tuple dat = lebedev(nPoints); + weights = std::get<0>(dat); + n = weights.size(); + normals = std::get<1>(dat).transpose(); + points = Eigen::MatrixXd(n, 3); +} +/** + * @brief Calculate the Cartesian coordinates of the Lebedev grid points. + * @param radius The radius of the sphere. + * @param center Center of the sphere. + */ +void LebedevIntegrator::calculateCartesianPoints(double radius, const Eigen::Vector3d ¢er) { + for (int i = 0; i < n; ++i) { points.row(i) = radius * normals.row(i) + center.transpose(); } + weights *= 4.0 * M_PI * radius * radius; +} /* This can be used for testing the LebedevIntegrator class. @@ -122,7 +121,7 @@ int main() { { fields.row(i) = fields.row(i) / (fields.row(i).norm() * fields.row(i).norm() * fields.row(i).norm()); } - + double integral = 0.0; for (int i = 0; i < integrator.n; i++) { @@ -135,7 +134,7 @@ int main() { pots = pots.cwiseProduct(pots); double potIntegral = integrator.getWeights().dot(pots); std::cout << "Potential Integral: " << potIntegral << " Reference 1 " << 1 << std::endl; - + } catch (const std::exception& e) { std::cerr << "Exception: " << e.what() << std::endl; diff --git a/src/surface_forces/lebedev.h b/src/surface_forces/lebedev.h index 5a93bca9c..e25d14f0c 100644 --- a/src/surface_forces/lebedev.h +++ b/src/surface_forces/lebedev.h @@ -6,19 +6,19 @@ class LebedevIntegrator { public: - Eigen::MatrixXd points; /**< Matrix storing the Cartesian coordinates of the Lebedev grid points. */ + Eigen::MatrixXd points; /**< Matrix storing the Cartesian coordinates of the Lebedev grid points. */ Eigen::VectorXd weights; /**< Vector storing the weights associated with each Lebedev grid point. */ Eigen::MatrixXd normals; /**< Matrix storing the normal vectors (to the integration sphere) at each Lebedev grid point. */ - int n; /**< Number of Lebedev grid points. */ + int n; /**< Number of Lebedev grid points. */ - - LebedevIntegrator(int nPoints, double radius, const Eigen::Vector3d& center); + LebedevIntegrator(int nPoints, double radius, const Eigen::Vector3d ¢er); Eigen::MatrixXd getPoints() const; Eigen::VectorXd getWeights() const; Eigen::MatrixXd getNormals() const; + private: void getLebedevData(int nPoints); - void readLebedevFile(const std::string& filename); + void readLebedevFile(const std::string &filename); void calculateCartesianPoints(double radius, const Eigen::Vector3d ¢er); }; diff --git a/src/surface_forces/xcStress.cpp b/src/surface_forces/xcStress.cpp index c5ce74041..200abd205 100644 --- a/src/surface_forces/xcStress.cpp +++ b/src/surface_forces/xcStress.cpp @@ -1,9 +1,8 @@ #include "surface_forces/xcStress.h" -#include "qmfunctions/Density.h" -#include "qmfunctions/Orbital.h" #include "mrdft/MRDFT.h" #include "qmfunctions/Density.h" +#include "qmfunctions/Orbital.h" #include "qmfunctions/density_utils.h" #include "qmoperators/one_electron/NablaOperator.h" @@ -11,37 +10,35 @@ using namespace Eigen; using namespace mrchem; using namespace std; -namespace surface_force{ +namespace surface_force { /** * @brief Compute the exchange-correlation stress tensor for LDA functional - * + * * @param mrdft_p MRDFT object * @param rhoGrid MatrixXd with density values, shape (nGrid, 1) * @return std::vector vector of 3x3 matrices with stress tensor at each grid point */ -std::vector xcLDAStress(unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGrid){ +std::vector xcLDAStress(unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGrid) { int nGrid = rhoGrid.rows(); std::vector out(nGrid); - Eigen::MatrixXd xcOUT = mrdft_p->functional().evaluate_transposed(rhoGrid); + Eigen::MatrixXd xcOUT = mrdft_p->functional().evaluate_transposed(rhoGrid); for (int i = 0; i < nGrid; i++) { out[i] = Matrix3d::Zero(); - for (int j = 0; j < 3; j++) { - out[i](j, j) = xcOUT(i, 0) - xcOUT(i, 1) * rhoGrid(i); - } + for (int j = 0; j < 3; j++) { out[i](j, j) = xcOUT(i, 0) - xcOUT(i, 1) * rhoGrid(i); } } return out; } /** * @brief Compute the exchange-correlation stress tensor for LDA functional for open shell systems - * + * * @param mrdft_p MRDFT object * @param rhoGridAlpha MatrixXd with alpha density values, shape (nGrid, 1) * @param rhoGridBeta MatrixXd with beta density values, shape (nGrid, 1) * @return std::vector vector of 3x3 matrices with stress tensor at each grid point */ -std::vector xcLDASpinStress(unique_ptr &mrdft_p, MatrixXd &rhoGridAlpha, MatrixXd &rhoGridBeta){ +std::vector xcLDASpinStress(unique_ptr &mrdft_p, MatrixXd &rhoGridAlpha, MatrixXd &rhoGridBeta) { int nGrid = rhoGridAlpha.rows(); Eigen::MatrixXd inp(rhoGridAlpha.rows(), 2); std::vector out = std::vector(nGrid); @@ -50,29 +47,27 @@ std::vector xcLDASpinStress(unique_ptr &mrdft_p, MatrixX Eigen::MatrixXd xc = mrdft_p->functional().evaluate_transposed(inp); for (int i = 0; i < rhoGridAlpha.rows(); i++) { out[i] = Matrix3d::Zero(); - for (int j = 0; j < 3; j++) { - out[i](j, j) = xc(i, 0) - xc(i, 1) * rhoGridAlpha(i) - xc(i, 2) * rhoGridBeta(i); - } + for (int j = 0; j < 3; j++) { out[i](j, j) = xc(i, 0) - xc(i, 1) * rhoGridAlpha(i) - xc(i, 2) * rhoGridBeta(i); } } return out; } /** * @brief Compute the exchange-correlation stress tensor for GGA functional - * + * * @param mrdft_p MRDFT object * @param rhoGrid MatrixXd with density values, shape (nGrid, 1) * @param nablaRhoGrid MatrixXd with gradient of density values, shape (nGrid, 3) * @return std::vector vector of 3x3 matrices with stress tensor at each grid point */ -std::vector xcGGAStress(unique_ptr &mrdft_p, mrcpp::FunctionTreeVector<3> &xc_pots, MatrixXd &rhoGrid, MatrixXd &nablaRhoGrid, Eigen::MatrixXd &gridPos){ +std::vector xcGGAStress(unique_ptr &mrdft_p, mrcpp::FunctionTreeVector<3> &xc_pots, MatrixXd &rhoGrid, MatrixXd &nablaRhoGrid, Eigen::MatrixXd &gridPos) { int nGrid = rhoGrid.rows(); Eigen::MatrixXd inp(rhoGrid.rows(), 4); inp.col(0) = rhoGrid.col(0); inp.col(1) = nablaRhoGrid.col(0); inp.col(2) = nablaRhoGrid.col(1); inp.col(3) = nablaRhoGrid.col(2); - Eigen::MatrixXd xcOUT = mrdft_p->functional().evaluate_transposed(inp); + Eigen::MatrixXd xcOUT = mrdft_p->functional().evaluate_transposed(inp); std::vector out(nGrid); std::array pos; for (int i = 0; i < rhoGrid.rows(); i++) { @@ -80,13 +75,9 @@ std::vector xcGGAStress(unique_ptr &mrdft_p, mrcpp::Func pos[0] = gridPos(i, 0); pos[1] = gridPos(i, 1); pos[2] = gridPos(i, 2); - for (int j = 0; j < 3; j++) { - out[i](j, j) = xcOUT(i, 0) - rhoGrid(i) * std::get<1>(xc_pots[0])->evalf(pos); - } + for (int j = 0; j < 3; j++) { out[i](j, j) = xcOUT(i, 0) - rhoGrid(i) * std::get<1>(xc_pots[0])->evalf(pos); } for (int j1 = 0; j1 < 3; j1++) { - for (int j2 = 0; j2 < 3; j2++) { - out[i](j1, j2) = out[i](j1, j2) - xcOUT(i, 2 + j1) * nablaRhoGrid(i, j2); - } + for (int j2 = 0; j2 < 3; j2++) { out[i](j1, j2) = out[i](j1, j2) - xcOUT(i, 2 + j1) * nablaRhoGrid(i, j2); } } } return out; @@ -94,7 +85,7 @@ std::vector xcGGAStress(unique_ptr &mrdft_p, mrcpp::Func /** * @brief Compute the exchange-correlation stress tensor for GGA functional for open shell systems - * + * * @param mrdft_p MRDFT object * @param rhoGridAlpha MatrixXd with alpha density values, shape (nGrid, 1) * @param rhoGridBeta MatrixXd with beta density values, shape (nGrid, 1) @@ -102,7 +93,13 @@ std::vector xcGGAStress(unique_ptr &mrdft_p, mrcpp::Func * @param nablaRhoGridBeta MatrixXd with gradient of beta density values, shape (nGrid, 3) * @return std::vector vector of 3x3 matrices with stress tensor at each grid point */ -std::vector xcGGASpinStress(unique_ptr &mrdft_p, mrcpp::FunctionTreeVector<3> &xc_pots, MatrixXd &rhoGridAlpha, MatrixXd &rhoGridBeta, MatrixXd &nablaRhoGridAlpha, MatrixXd &nablaRhoGridBeta, Eigen::MatrixXd &gridPos){ +std::vector xcGGASpinStress(unique_ptr &mrdft_p, + mrcpp::FunctionTreeVector<3> &xc_pots, + MatrixXd &rhoGridAlpha, + MatrixXd &rhoGridBeta, + MatrixXd &nablaRhoGridAlpha, + MatrixXd &nablaRhoGridBeta, + Eigen::MatrixXd &gridPos) { int nGrid = rhoGridAlpha.rows(); Eigen::MatrixXd inp(rhoGridAlpha.rows(), 8); std::vector out = std::vector(nGrid); @@ -121,14 +118,9 @@ std::vector xcGGASpinStress(unique_ptr &mrdft_p, mrcpp:: pos[0] = gridPos(i, 0); pos[1] = gridPos(i, 1); pos[2] = gridPos(i, 2); - for (int j = 0; j < 3; j++) { - out[i](j, j) = xc(i, 0) - std::get<1>(xc_pots[0])->evalf(pos) * rhoGridAlpha(i) - std::get<1>(xc_pots[1])->evalf(pos) * rhoGridBeta(i); - } + for (int j = 0; j < 3; j++) { out[i](j, j) = xc(i, 0) - std::get<1>(xc_pots[0])->evalf(pos) * rhoGridAlpha(i) - std::get<1>(xc_pots[1])->evalf(pos) * rhoGridBeta(i); } for (int j1 = 0; j1 < 3; j1++) { - for (int j2 = 0; j2 < 3; j2++) { - out[i](j1, j2) = out[i](j1, j2) - - xc(i, 3 + j1) * nablaRhoGridAlpha(i, j2) - xc(i, 6 + j1) * nablaRhoGridBeta(i, j2); - } + for (int j2 = 0; j2 < 3; j2++) { out[i](j1, j2) = out[i](j1, j2) - xc(i, 3 + j1) * nablaRhoGridAlpha(i, j2) - xc(i, 6 + j1) * nablaRhoGridBeta(i, j2); } } } return out; @@ -136,7 +128,7 @@ std::vector xcGGASpinStress(unique_ptr &mrdft_p, mrcpp:: /** * @brief Compute the exchange-correlation stress tensor on a grid - * + * * @param mrdft_p MRDFT object * @param phi OrbitalVector * @param nabla NablaOperator (must be set up prior to calling this function) @@ -144,14 +136,17 @@ std::vector xcGGASpinStress(unique_ptr &mrdft_p, mrcpp:: * @param isOpenShell bool, true if open shell calculation * @param prec precision to use in density representation */ -std::vector getXCStress(unique_ptr &mrdft_p, mrcpp::FunctionTreeVector<3> &xc_pots, std::shared_ptr phi, - std::shared_ptr nabla, MatrixXd &gridPos, bool isOpenShell, double prec){ +std::vector getXCStress(unique_ptr &mrdft_p, + mrcpp::FunctionTreeVector<3> &xc_pots, + std::shared_ptr phi, + std::shared_ptr nabla, + MatrixXd &gridPos, + bool isOpenShell, + double prec) { bool isGGA = mrdft_p->functional().isGGA(); bool isHybrid = mrdft_p->functional().isHybrid(); - if (isHybrid) { - MSG_ABORT("Exact exchange is not implemented for forces computed with surface integrals"); - } + if (isHybrid) { MSG_ABORT("Exact exchange is not implemented for forces computed with surface integrals"); } std::array pos; int nGrid = gridPos.rows(); diff --git a/src/surface_forces/xcStress.h b/src/surface_forces/xcStress.h index 5eb19d892..101cbb06e 100644 --- a/src/surface_forces/xcStress.h +++ b/src/surface_forces/xcStress.h @@ -1,19 +1,29 @@ #pragma once #include "mrchem.h" -#include +#include "mrdft/MRDFT.h" #include "qmfunctions/Density.h" #include "qmfunctions/Orbital.h" -#include "mrdft/MRDFT.h" -#include #include "qmoperators/one_electron/NablaOperator.h" +#include +#include namespace surface_force { std::vector xcLDAStress(std::unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGrid); std::vector xcLDASpinStress(std::unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGridAlpha, Eigen::MatrixXd &rhoGridBeta); std::vector xcGGAStress(std::unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGrid, Eigen::MatrixXd &nablaRhoGrid); -std::vector xcGGASpinStress(std::unique_ptr &mrdft_p, Eigen::MatrixXd &rhoGridAlpha, Eigen::MatrixXd &rhoGridBeta, Eigen::MatrixXd &nablaRhoGridAlpha, Eigen::MatrixXd &nablaRhoGridBeta); -std::vector getXCStress(std::unique_ptr &mrdft_p, mrcpp::FunctionTreeVector<3> &xc_pots, std::shared_ptr phi, std::shared_ptr nabla, Eigen::MatrixXd &gridPos, bool isOpenShell, double prec); +std::vector xcGGASpinStress(std::unique_ptr &mrdft_p, + Eigen::MatrixXd &rhoGridAlpha, + Eigen::MatrixXd &rhoGridBeta, + Eigen::MatrixXd &nablaRhoGridAlpha, + Eigen::MatrixXd &nablaRhoGridBeta); +std::vector getXCStress(std::unique_ptr &mrdft_p, + mrcpp::FunctionTreeVector<3> &xc_pots, + std::shared_ptr phi, + std::shared_ptr nabla, + Eigen::MatrixXd &gridPos, + bool isOpenShell, + double prec); } // namespace surface_force diff --git a/src/tensor/RankOneOperator.cpp b/src/tensor/RankOneOperator.cpp index f55bf61a1..e79193963 100644 --- a/src/tensor/RankOneOperator.cpp +++ b/src/tensor/RankOneOperator.cpp @@ -34,12 +34,13 @@ template RankOneOperator RankOneOperator::operator()(RankZeroOpera RankOneOperator &A = *this; RankOneOperator out; for (int i = 0; i < I; i++) out[i] = A[i](B); + out.imag = A[0].isImag(); return out; } -template OrbitalVector RankOneOperator::operator()(Orbital phi) { +template std::vector RankOneOperator::operator()(Orbital phi) { RankOneOperator &O = *this; - OrbitalVector out; + std::vector out; for (int i = 0; i < I; i++) out.push_back(O[i](phi)); return out; } diff --git a/src/tensor/RankOneOperator.h b/src/tensor/RankOneOperator.h index 84273bbe2..04c7e869a 100644 --- a/src/tensor/RankOneOperator.h +++ b/src/tensor/RankOneOperator.h @@ -30,8 +30,6 @@ namespace mrchem { -using Orbital = mrcpp::ComplexFunction; - /** @class RankOneOperator * * @brief Vector of RankZeroOperator @@ -44,11 +42,15 @@ using Orbital = mrcpp::ComplexFunction; template class RankOneOperator : public TensorOperator { public: RankOneOperator operator()(RankZeroOperator B); - OrbitalVector operator()(Orbital phi); + std::vector operator()(Orbital phi); // NB: not an "OrbitalVector", because is not related to MPI ComplexVector operator()(Orbital bra, Orbital ket); ComplexVector trace(OrbitalVector &phi); ComplexVector trace(OrbitalVector &phi, OrbitalVector &x, OrbitalVector &y); ComplexVector trace(const Nuclei &nucs); + bool isImag() { return this->imag; } + +protected: + bool imag = false; // value will be taken from RankZeroOperator }; namespace tensor { diff --git a/src/tensor/RankTwoOperator.h b/src/tensor/RankTwoOperator.h index e067f0d16..65581affe 100644 --- a/src/tensor/RankTwoOperator.h +++ b/src/tensor/RankTwoOperator.h @@ -30,8 +30,6 @@ namespace mrchem { -using Orbital = mrcpp::ComplexFunction; - /** @class RankTwoOperator * * @brief Matrix of RankZeroOperator diff --git a/src/tensor/RankZeroOperator.cpp b/src/tensor/RankZeroOperator.cpp index fa23dfef1..0b1c857b3 100644 --- a/src/tensor/RankZeroOperator.cpp +++ b/src/tensor/RankZeroOperator.cpp @@ -23,9 +23,9 @@ * */ +#include #include #include -#include #include "RankZeroOperator.h" @@ -43,10 +43,10 @@ namespace mrchem { * * Converts std::vector > to Eigen::VectorXcd */ -ComplexVector RankZeroOperator::getCoefVector() const { +std::vector RankZeroOperator::getCoefVector() const { int nCoefs = this->coef_exp.size(); - ComplexVector out(nCoefs); - for (int i = 0; i < nCoefs; i++) out(i) = this->coef_exp[i]; + std::vector out(nCoefs); + for (int i = 0; i < nCoefs; i++) out[i] = this->coef_exp[i]; return out; } @@ -59,6 +59,7 @@ RankZeroOperator RankZeroOperator::get(int i) { auto Q_i = this->oper_exp[i]; out.coef_exp.push_back(c_i); out.oper_exp.push_back(Q_i); + out.imag = this->imag; return out; } @@ -99,6 +100,7 @@ RankZeroOperator RankZeroOperator::operator()(RankZeroOperator B) { out.oper_exp.push_back(tmp); } } + out.imag = this->imag; return out; } @@ -112,6 +114,7 @@ RankZeroOperator &RankZeroOperator::operator=(QMOperator_p O) { QMOperatorVector tmp; tmp.push_back(O); this->oper_exp.push_back(tmp); + this->imag = O->imag; return *this; } @@ -148,6 +151,7 @@ RankZeroOperator &RankZeroOperator::operator=(const RankZeroOperator &O) { this->name() = O.name(); this->coef_exp = O.coef_exp; this->oper_exp = O.oper_exp; + this->imag = O.imag; } return *this; } @@ -200,8 +204,7 @@ RankZeroOperator &RankZeroOperator::operator-=(const RankZeroOperator &O) { */ void RankZeroOperator::setup(double prec) { for (auto &i : this->oper_exp) { - for (int j = 0; j < i.size(); j++) { - i[j]->setup(prec); } + for (int j = 0; j < i.size(); j++) { i[j]->setup(prec); } } } @@ -239,19 +242,20 @@ ComplexDouble RankZeroOperator::dagger(const mrcpp::Coord<3> &r) const { * Applies each term of the operator expansion to the input orbital. First all * components of each term are applied consecutively, then the output of each term * is added upp with the corresponding coefficient. + * NB: the result is put at the same location as the input (out and inp trees are the same tree) */ Orbital RankZeroOperator::operator()(Orbital inp) { - if (inp.getNNodes(NUMBER::Total) == 0) return inp.paramCopy(); + if (inp.getNNodes() == 0) return inp.paramCopy(false); RankZeroOperator &O = *this; - std::vector func_vec; - ComplexVector coef_vec = getCoefVector(); + std::vector> func_vec; + std::vector coef_vec = getCoefVector(); for (int n = 0; n < O.size(); n++) { Orbital out_n = O.applyOperTerm(n, inp); func_vec.push_back(out_n); } - Orbital out = inp.paramCopy(); - mrcpp::cplxfunc::linear_combination(out, coef_vec, func_vec, -1.0); + Orbital out = inp.paramCopy(true); + mrcpp::linear_combination(out, coef_vec, func_vec, -1.0); return out; } @@ -262,17 +266,17 @@ Orbital RankZeroOperator::operator()(Orbital inp) { * NOT IMPLEMENTED */ Orbital RankZeroOperator::dagger(Orbital inp) { - if (inp.getNNodes(NUMBER::Total) == 0) return inp.paramCopy(); + if (inp.getNNodes() == 0) return inp.paramCopy(false); RankZeroOperator &O = *this; - std::vector func_vec; - ComplexVector coef_vec = getCoefVector(); + std::vector> func_vec; + std::vector coef_vec = getCoefVector(); for (int n = 0; n < O.size(); n++) { Orbital out_n = O.daggerOperTerm(n, inp); func_vec.push_back(out_n); } - Orbital out = inp.paramCopy(); - mrcpp::cplxfunc::linear_combination(out, coef_vec, func_vec, -1.0); + Orbital out = inp.paramCopy(true); + mrcpp::linear_combination(out, coef_vec, func_vec, -1.0); return out; } @@ -288,7 +292,12 @@ OrbitalVector RankZeroOperator::operator()(OrbitalVector &inp) { OrbitalVector out; for (auto i = 0; i < inp.size(); i++) { Timer t1; - Orbital out_i = O(inp[i]); + Orbital out_i; + if (mrcpp::mpi::my_func(inp[i])) { + out_i = O(inp[i]); + } else { + out_i = inp[i].paramCopy(false); + } out.push_back(out_i); std::stringstream o_name; o_name << O.name() << "|" << i << ">"; @@ -308,7 +317,12 @@ OrbitalVector RankZeroOperator::dagger(OrbitalVector &inp) { OrbitalVector out; for (auto i = 0; i < inp.size(); i++) { Timer t1; - Orbital out_i = O.dagger(inp[i]); + Orbital out_i; + if (mrcpp::mpi::my_func(inp[i])) { + out_i = O.dagger(inp[i]); + } else { + out_i = inp[i].paramCopy(false); + } out.push_back(out_i); std::stringstream o_name; o_name << O.name() << "^dagger|" << i << ">"; @@ -329,7 +343,7 @@ OrbitalVector RankZeroOperator::dagger(OrbitalVector &inp) { ComplexDouble RankZeroOperator::operator()(Orbital bra, Orbital ket) { RankZeroOperator &O = *this; Orbital Oket = O(ket); - ComplexDouble out = orbital::dot(bra, Oket); + ComplexDouble out = mrcpp::dot(bra, Oket); return out; } @@ -343,7 +357,7 @@ ComplexDouble RankZeroOperator::operator()(Orbital bra, Orbital ket) { ComplexDouble RankZeroOperator::dagger(Orbital bra, Orbital ket) { RankZeroOperator &O = *this; Orbital Oket = O.dagger(ket); - ComplexDouble out = orbital::dot(bra, Oket); + ComplexDouble out = mrcpp::dot(bra, Oket); return out; } @@ -399,8 +413,15 @@ ComplexDouble RankZeroOperator::trace(OrbitalVector &Phi) { Timer t1; RankZeroOperator &O = *this; OrbitalVector OPhi = O(Phi); - ComplexVector eta = orbital::get_occupations(Phi).cast(); - ComplexVector phi_vec = orbital::dot(Phi, OPhi); + std::vector eta(Phi.size()); + std::vector phi_vec(Phi.size()); + auto phiOPhi = mrcpp::dot(Phi, OPhi); + ComplexDouble out = 0.0; + for (int i = 0; i < Phi.size(); i++) { + eta[i] = Phi[i].occ(); + phi_vec[i] = phiOPhi[i]; + out += eta[i] * phi_vec[i]; + } std::stringstream o_name; o_name << "Trace " << O.name() << "(rho)"; @@ -408,7 +429,7 @@ ComplexDouble RankZeroOperator::trace(OrbitalVector &Phi) { auto n_size = orbital::get_size_nodes(OPhi); mrcpp::print::tree(2, o_name.str(), n_nodes, n_size, t1.elapsed()); - return eta.dot(phi_vec); + return out; } /** @brief compute trace of operator expansion @@ -429,13 +450,13 @@ ComplexDouble RankZeroOperator::trace(OrbitalVector &Phi, OrbitalVector &X, Orbi OrbitalVector OPhi = O(Phi); auto y_nodes = orbital::get_n_nodes(OPhi); auto y_size = orbital::get_size_nodes(OPhi); - auto y_vec = orbital::dot(Y, OPhi); + auto y_vec = mrcpp::dot(Y, OPhi); OPhi.clear(); OrbitalVector OX = O(X); auto x_nodes = orbital::get_n_nodes(OX); auto x_size = orbital::get_size_nodes(OX); - auto x_vec = orbital::dot(Phi, OX); + auto x_vec = mrcpp::dot(Phi, OX); OX.clear(); std::stringstream o_name; @@ -449,10 +470,9 @@ ComplexDouble RankZeroOperator::trace(OrbitalVector &Phi, OrbitalVector &X, Orbi ComplexDouble RankZeroOperator::trace(const Nuclei &nucs) { Timer t1; RankZeroOperator &O = *this; - ComplexVector coef_vec = getCoefVector(); + std::vector coef_vec = getCoefVector(); ComplexDouble out = 0.0; for (int n = 0; n < O.size(); n++) out += coef_vec[n] * O.traceOperTerm(n, nucs); - std::stringstream o_name; o_name << "Trace " << O.name() << "(nucs)"; mrcpp::print::tree(2, o_name.str(), 0, 0, t1.elapsed()); @@ -468,23 +488,30 @@ ComplexDouble RankZeroOperator::trace(const Nuclei &nucs) { * This consecutively applies all components of a particular term of the operator * expansion to the input orbital. */ -Orbital RankZeroOperator::applyOperTerm(int n, Orbital inp) { +Orbital RankZeroOperator::applyOperTerm(int n, const Orbital &inp) { if (n >= this->oper_exp.size()) MSG_ABORT("Invalid oper term"); - if (inp.getNNodes(NUMBER::Total) == 0) return inp.paramCopy(); + Orbital out = inp.paramCopy(true); - Orbital out = inp; + if (inp.getNNodes() == 0) return out; + int i = 0; for (auto O_nm : this->oper_exp[n]) { if (O_nm == nullptr) MSG_ABORT("Invalid oper term"); - out = O_nm->apply(out); + if (i==0) { + out = O_nm->apply(inp); + } else { + out = O_nm->apply(out); + } + i++; } return out; } -Orbital RankZeroOperator::daggerOperTerm(int n, Orbital inp) { +Orbital RankZeroOperator::daggerOperTerm(int n, const Orbital &inp) { if (n >= this->oper_exp.size()) MSG_ABORT("Invalid oper term"); - if (inp.getNNodes(NUMBER::Total) == 0) return inp.paramCopy(); + Orbital out; + mrcpp::deep_copy(out, inp); + if (inp.getNNodes() == 0) return out; - Orbital out = inp; for (int i = this->oper_exp[n].size() - 1; i >= 0; i--) { auto O_nm = this->oper_exp[n][i]; if (O_nm == nullptr) MSG_ABORT("Invalid oper term"); diff --git a/src/tensor/RankZeroOperator.h b/src/tensor/RankZeroOperator.h index 62fca176b..66888e91d 100644 --- a/src/tensor/RankZeroOperator.h +++ b/src/tensor/RankZeroOperator.h @@ -110,28 +110,34 @@ class RankZeroOperator { RankZeroOperator &operator-=(const RankZeroOperator &O); friend RankZeroOperator operator*(ComplexDouble a, RankZeroOperator A); + friend RankZeroOperator operator*(double a, RankZeroOperator A); friend RankZeroOperator operator*(RankZeroOperator A, RankZeroOperator B); friend RankZeroOperator operator+(RankZeroOperator A, RankZeroOperator B); friend RankZeroOperator operator-(RankZeroOperator A, RankZeroOperator B); + bool isImag() { return this->imag; } + void setImag(bool im) { this->imag = im; } + protected: std::string oper_name{"O"}; std::vector coef_exp; std::vector oper_exp; - Orbital applyOperTerm(int n, Orbital inp); - Orbital daggerOperTerm(int n, Orbital inp); + Orbital applyOperTerm(int n, const Orbital &inp); + Orbital daggerOperTerm(int n, const Orbital &inp); ComplexDouble traceOperTerm(int n, const Nuclei &nucs); - ComplexVector getCoefVector() const; + std::vector getCoefVector() const; + bool imag = false; // value will be taken from QMOperator }; -inline RankZeroOperator operator*(ComplexDouble a, RankZeroOperator A) { +inline RankZeroOperator operator*(double a, RankZeroOperator A) { RankZeroOperator out; out.name() = A.name(); for (int i = 0; i < A.oper_exp.size(); i++) { out.coef_exp.push_back(a * A.coef_exp[i]); out.oper_exp.push_back(A.oper_exp[i]); } + out.imag = A.imag; return out; } @@ -153,12 +159,15 @@ inline RankZeroOperator operator*(RankZeroOperator A, RankZeroOperator B) { out.oper_exp.push_back(tmp); } } + out.imag = A.imag; return out; } inline RankZeroOperator operator+(RankZeroOperator A, RankZeroOperator B) { RankZeroOperator out; out.name() = A.name() + " + " + B.name(); + if (not(A.imag == B.imag)) MSG_ABORT("Cannot add real and imaginary operators " + out.name()); + out.imag = A.imag; for (int i = 0; i < A.oper_exp.size(); i++) { out.coef_exp.push_back(A.coef_exp[i]); out.oper_exp.push_back(A.oper_exp[i]); @@ -173,6 +182,8 @@ inline RankZeroOperator operator+(RankZeroOperator A, RankZeroOperator B) { inline RankZeroOperator operator-(RankZeroOperator A, RankZeroOperator B) { RankZeroOperator out; out.name() = A.name() + " - " + B.name(); + if (not(A.imag == B.imag)) MSG_ABORT("Cannot add real and imaginary operators " + out.name()); + out.imag = A.imag; for (int i = 0; i < A.oper_exp.size(); i++) { out.coef_exp.push_back(A.coef_exp[i]); out.oper_exp.push_back(A.oper_exp[i]); diff --git a/src/utils/MolPlotter.h b/src/utils/MolPlotter.h index 15fcaec8b..b93eb33a7 100644 --- a/src/utils/MolPlotter.h +++ b/src/utils/MolPlotter.h @@ -39,17 +39,17 @@ class MolPlotter final : public mrcpp::Plotter<3> { : mrcpp::Plotter<3>(o) , molecule(&mol) {} - void linePlot(const std::array &npts, mrcpp::ComplexFunction &func, const std::string &fname) { - if (func.hasReal()) linePlot(npts, func.real(), fname + "_re"); - if (func.hasImag()) linePlot(npts, func.imag(), fname + "_im"); + void linePlot(const std::array &npts, const mrcpp::CompFunction<3> &func, const std::string &fname) { + if (func.isreal()) linePlot(npts, func, fname + "_re"); + if (func.iscomplex()) MSG_ERROR("Not implemented"); // linePlot(npts, func.imag(), fname + "_im"); } - void surfPlot(const std::array &npts, mrcpp::ComplexFunction &func, const std::string &fname) { - if (func.hasReal()) surfPlot(npts, func.real(), fname + "_re"); - if (func.hasImag()) surfPlot(npts, func.imag(), fname + "_im"); + void surfPlot(const std::array &npts, const mrcpp::CompFunction<3> &func, const std::string &fname) { + if (func.isreal()) surfPlot(npts, func, fname + "_re"); + if (func.iscomplex()) MSG_ERROR("Not implemented"); // surfPlot(npts, func.imag(), fname + "_im"); } - void cubePlot(const std::array &npts, mrcpp::ComplexFunction &func, const std::string &fname) { - if (func.hasReal()) cubePlot(npts, func.real(), fname + "_re"); - if (func.hasImag()) cubePlot(npts, func.imag(), fname + "_im"); + void cubePlot(const std::array &npts, const mrcpp::CompFunction<3> &func, const std::string &fname) { + if (func.isreal()) cubePlot(npts, func, fname + "_re"); + if (func.iscomplex()) MSG_ERROR("Not implemented"); // cubePlot(npts, func.imag(), fname + "_im"); } using Plotter<3>::linePlot; diff --git a/src/utils/NonlinearMaximizer.cpp b/src/utils/NonlinearMaximizer.cpp index ae3c65533..69f512e62 100644 --- a/src/utils/NonlinearMaximizer.cpp +++ b/src/utils/NonlinearMaximizer.cpp @@ -25,6 +25,7 @@ #include +#include "MRCPP/Parallel" #include "MRCPP/Printer" #include @@ -46,8 +47,8 @@ int NonlinearMaximizer::maximize() { Timer t_tot, t_hess, t_step; t_hess.stop(); t_step.stop(); - int i, j, k, l, iter, dcount; - double mu, h2; + int i, iter, dcount; + double mu; double old_norm, new_norm, gradient_norm, value_functional, expected_change, relative_change; double value_functional_old, step_norm2, first_order, second_order, valdiff; @@ -63,9 +64,8 @@ int NonlinearMaximizer::maximize() { double mu_min = 1.0E-12; DoubleVector eiVal(N2h), old_step(N2h), diag(N2h), step(N2h); - double mu_Newton_init = 2.0, acc_fac = 1.0; - double mu_Newton = mu_Newton_init; - double lamb1, sq, a, c, x = 0.0, direction = 0.0; + double acc_fac = 1.0; + double x = 0.0, direction = 0.0; int N_newton_step = 0, newton_step_exact = 0; double maxEiVal; @@ -79,7 +79,6 @@ int NonlinearMaximizer::maximize() { // Start of iterations for (iter = 1; iter < maxIter + 1 && !converged; iter++) { - int lastICG = 0; if (print > 5 and mrcpp::mpi::wrk_rank == 0) cout << " iteration " << iter << endl; dcount = 0; for (i = 0; i < N2h; i++) { eiVal(i) = this->get_hessian(i, i); } @@ -141,9 +140,8 @@ int NonlinearMaximizer::maximize() { if ((N_newton_step > 2 && (step_norm2 < 1.E-3 || newton_step_exact == 1))) { if (print > 10 and mrcpp::mpi::wrk_rank == 0) cout << "Taking Newton step " << endl; newton_step_exact = 1; - mu_Newton *= 0.2; // level shift for positive and zero eigenvalues DoubleVector r(N2h), Ap(N2h), p(N2h), z(N2h), err(N2h), precond(N2h); - double pAp, Hij; + double pAp; t_hess.resume(); multiply_hessian(step, Ap); t_hess.stop(); @@ -155,7 +153,6 @@ int NonlinearMaximizer::maximize() { p(i) = z(i); } for (int iCG = 0; iCG < CG_maxiter; iCG++) { - double rr = r.transpose() * r; double rz = r.transpose() * z; pAp = 0.0; t_hess.resume(); @@ -187,7 +184,6 @@ int NonlinearMaximizer::maximize() { } if (mrcpp::mpi::wrk_rank == 0) cout << iCG << " error this iteration " << std::sqrt(ee) << endl; } - lastICG = iCG; } step_norm2 = step.transpose() * step; first_order = this->gradient.transpose() * step; @@ -195,14 +191,12 @@ int NonlinearMaximizer::maximize() { for (int i = 0; i < N2h; i++) { second_order += Ap(i) * step(i); } } else { newton_step_exact = 0; - mu_Newton = mu_Newton_init; } if (print == 20 and mrcpp::mpi::wrk_rank == 0) cout << endl << " 2nd " << second_order << " fi*fi/d " << x << " s g " << step.transpose() * gradient << endl; } else { N_newton_step = 0; newton_step_exact = 0; - mu_Newton = mu_Newton_init; } // if(print==2){cout< #include "PolyInterpolator.h" +#include -namespace interpolation_utils{ -double polynomialInterpolate5(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in, double x){ +namespace interpolation_utils { +double polynomialInterpolate5(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in, double x) { double xm2 = x_in(0); double xm1 = x_in(1); double x00 = x_in(2); @@ -14,18 +14,19 @@ double polynomialInterpolate5(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in, doub double y00 = y_in(2); double yp1 = y_in(3); double yp2 = y_in(4); - return ym2 + (x - xm2)*((ym1 - ym2)/(xm1 - xm2) + - (x - xm1)*(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2) + - (x - x00)*((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1) + - ((x - xp1)*(-((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/ - (-xm2 + xp1)) + (-(((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/ - (-xm1 + xp1)) + ((-y00 + yp1)/(x00 - xp1) + (yp1 - yp2)/(xp1 - xp2))/(-x00 + xp2))/ - (-xm1 + xp2)))/(-xm2 + xp2)))); + return ym2 + + (x - xm2) * + ((ym1 - ym2) / (xm1 - xm2) + + (x - xm1) * + (((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2) + + (x - x00) * + ((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1) + + ((x - xp1) * + (-((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1)) + + (-(((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) + ((-y00 + yp1) / (x00 - xp1) + (yp1 - yp2) / (xp1 - xp2)) / (-x00 + xp2)) / (-xm1 + xp2))) / + (-xm2 + xp2)))); } - double polynomialInterpolate5_deriv(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in, double x) { double xm2 = x_in(0); double xm1 = x_in(1); @@ -39,30 +40,30 @@ double polynomialInterpolate5_deriv(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in double yp1 = y_in(3); double yp2 = y_in(4); - return (ym1 - ym2)/(xm1 - xm2) + (x - xm1)*(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2) + - (x - x00)*((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1) + - ((x - xp1)*(-((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1)) + - (-(((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1)) + - ((-y00 + yp1)/(x00 - xp1) + (yp1 - yp2)/(xp1 - xp2))/(-x00 + xp2))/(-xm1 + xp2)))/(-xm2 + xp2))) + - (x - xm2)*(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2) + - (x - x00)*((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1) + - ((x - xp1)*(-((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1)) + - (-(((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1)) + - ((-y00 + yp1)/(x00 - xp1) + (yp1 - yp2)/(xp1 - xp2))/(-x00 + xp2))/(-xm1 + xp2)))/(-xm2 + xp2)) + - (x - xm1)*((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1) + - ((x - x00)*(-((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1)) + - (-(((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1)) + - ((-y00 + yp1)/(x00 - xp1) + (yp1 - yp2)/(xp1 - xp2))/(-x00 + xp2))/(-xm1 + xp2)))/(-xm2 + xp2) + - ((x - xp1)*(-((-(((y00 - ym1)/(x00 - xm1) + (-ym1 + ym2)/(xm1 - xm2))/(x00 - xm2)) + - ((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1))/(-xm2 + xp1)) + - (-(((-y00 + ym1)/(x00 - xm1) + (y00 - yp1)/(x00 - xp1))/(-xm1 + xp1)) + - ((-y00 + yp1)/(x00 - xp1) + (yp1 - yp2)/(xp1 - xp2))/(-x00 + xp2))/(-xm1 + xp2)))/(-xm2 + xp2))); + return (ym1 - ym2) / (xm1 - xm2) + + (x - xm1) * + (((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2) + + (x - x00) * ((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1) + + ((x - xp1) * + (-((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1)) + + (-(((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) + ((-y00 + yp1) / (x00 - xp1) + (yp1 - yp2) / (xp1 - xp2)) / (-x00 + xp2)) / (-xm1 + xp2))) / + (-xm2 + xp2))) + + (x - xm2) * + (((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2) + + (x - x00) * ((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1) + + ((x - xp1) * + (-((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1)) + + (-(((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) + ((-y00 + yp1) / (x00 - xp1) + (yp1 - yp2) / (xp1 - xp2)) / (-x00 + xp2)) / (-xm1 + xp2))) / + (-xm2 + xp2)) + + (x - xm1) * ((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1) + + ((x - x00) * + (-((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1)) + + (-(((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) + ((-y00 + yp1) / (x00 - xp1) + (yp1 - yp2) / (xp1 - xp2)) / (-x00 + xp2)) / (-xm1 + xp2))) / + (-xm2 + xp2) + + ((x - xp1) * + (-((-(((y00 - ym1) / (x00 - xm1) + (-ym1 + ym2) / (xm1 - xm2)) / (x00 - xm2)) + ((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) / (-xm2 + xp1)) + + (-(((-y00 + ym1) / (x00 - xm1) + (y00 - yp1) / (x00 - xp1)) / (-xm1 + xp1)) + ((-y00 + yp1) / (x00 - xp1) + (yp1 - yp2) / (xp1 - xp2)) / (-x00 + xp2)) / (-xm1 + xp2))) / + (-xm2 + xp2))); } int binarySearch(const Eigen::VectorXd &x, const double &x0) { @@ -70,7 +71,7 @@ int binarySearch(const Eigen::VectorXd &x, const double &x0) { int j = x.size() - 1; int k; while (j - i > 1) { - k = (i + j)/2; + k = (i + j) / 2; if (x0 < x(k)) { j = k; } else { diff --git a/src/utils/PolyInterpolator.h b/src/utils/PolyInterpolator.h index aa00162d3..694f2beaa 100644 --- a/src/utils/PolyInterpolator.h +++ b/src/utils/PolyInterpolator.h @@ -1,12 +1,12 @@ #pragma once -#include #include -#include -#include #include +#include #include +#include +#include -namespace interpolation_utils{ +namespace interpolation_utils { /** * @brief Interpolate a 5th order polynomial through 5 points and evaluate at x. @@ -50,13 +50,13 @@ class PolyInterpolator { */ double ypxmin; - public: +public: /** * @brief Constructor * @param x_in x values of the points to interpolate * @param y_in y values of the points to interpolate */ - PolyInterpolator(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in){ + PolyInterpolator(Eigen::VectorXd &x_in, Eigen::VectorXd &y_in) { x = x_in; y = y_in; n = x_in.size(); @@ -77,17 +77,17 @@ class PolyInterpolator { } ypxmin = polynomialInterpolate5_deriv(x_in_poly, y_in_poly, xmin); } - + /** - * @brief Evaluate the interpolated function at x. + * @brief Evaluate the interpolated function at x. * No extrapolation for x < xmin (meaning that the polynomial is evaluated at x < xmin), linear extrapolation for x > xmax. * Useful when the logarithm of the density is interpolated. * @param x x value at which to evaluate the function */ - double evalfLeftNoRightLinear(const double &xval) const{ + double evalfLeftNoRightLinear(const double &xval) const { double y; if (xval > xmax) { // linear extrapolation - y = this->y(n - 1) + ypxmax*(xval - xmax); + y = this->y(n - 1) + ypxmax * (xval - xmax); return y; } @@ -107,7 +107,7 @@ class PolyInterpolator { * Useful when the density is interpolated. * @param x x value at which to evaluate the function */ - double evalfLeftNoRightZero(const double &xval) const{ + double evalfLeftNoRightZero(const double &xval) const { double y; if (xval > xmax) { // constant y = 0.0; @@ -115,7 +115,6 @@ class PolyInterpolator { } Eigen::VectorXd x_in_poly(5), y_in_poly(5); - int j = adjustIndexToBoundaries(binarySearch(this->x, xval)); int i = adjustIndexToBoundaries(binarySearch(this->x, xval)); for (int k = 0; k < 5; k++) { x_in_poly(k) = this->x(i - 2 + k); @@ -146,7 +145,7 @@ class PolyInterpolator { return y; } - private: +private: int adjustIndexToBoundaries(int i) const { int j = i; if (i == 0) j = 2; @@ -155,5 +154,5 @@ class PolyInterpolator { if (i == n - 2) j = n - 3; return j; } -}; +}; } // namespace interpolation_utils \ No newline at end of file diff --git a/src/utils/RRMaximizer.cpp b/src/utils/RRMaximizer.cpp index abcf73eb5..d6e1e2873 100644 --- a/src/utils/RRMaximizer.cpp +++ b/src/utils/RRMaximizer.cpp @@ -30,7 +30,6 @@ #include "utils/math_utils.h" #include "qmfunctions/Orbital.h" -#include "qmfunctions/OrbitalIterator.h" #include "qmfunctions/orbital_utils.h" #include "qmoperators/one_electron/PositionOperator.h" @@ -64,24 +63,24 @@ RRMaximizer::RRMaximizer(double prec, OrbitalVector &Phi) { r_x.clear(); R_x = orbital::calc_overlap_matrix(Phi, xPhi_Vec); for (int i = 0; i < Phi.size(); i++) { - if(!mrcpp::mpi::my_orb(i)) continue; - xPhi_Vec[i].free(NUMBER::Total); + if (!mrcpp::mpi::my_func(i)) continue; + xPhi_Vec[i].free(); } OrbitalVector yPhi_Vec = r_y(Phi); r_y.clear(); R_y = orbital::calc_overlap_matrix(Phi, yPhi_Vec); for (int i = 0; i < Phi.size(); i++) { - if(!mrcpp::mpi::my_orb(i)) continue; - yPhi_Vec[i].free(NUMBER::Total); + if (!mrcpp::mpi::my_func(i)) continue; + yPhi_Vec[i].free(); } OrbitalVector zPhi_Vec = r_z(Phi); r_z.clear(); R_z = orbital::calc_overlap_matrix(Phi, zPhi_Vec); for (int i = 0; i < Phi.size(); i++) { - if(!mrcpp::mpi::my_orb(i)) continue; - zPhi_Vec[i].free(NUMBER::Total); + if (!mrcpp::mpi::my_func(i)) continue; + zPhi_Vec[i].free(); } for (int i = 0; i < this->N; i++) { diff --git a/src/utils/gto_utils/Intgrl.cpp b/src/utils/gto_utils/Intgrl.cpp index 1cb04c261..d03dfa220 100644 --- a/src/utils/gto_utils/Intgrl.cpp +++ b/src/utils/gto_utils/Intgrl.cpp @@ -74,7 +74,7 @@ void Intgrl::readAtomBlock(std::ifstream &ifs) { ifs >> nAtoms; ifs >> nShell; - int funcsPerShell[nShell]; + std::vector funcsPerShell(nShell); for (int i = 0; i < nShell; i++) { ifs >> funcsPerShell[i]; } readAtomData(ifs, nAtoms, z); @@ -98,8 +98,7 @@ void Intgrl::readAtomData(std::ifstream &ifs, int n_atoms, double z) { PeriodicTable pt; const Element &element = pt.getElement(sym.c_str()); - auto *nuc = new Nucleus(element, coord); - nuc->setCharge(z); + auto *nuc = new Nucleus(element, z, coord); this->nuclei.push_back(nuc); } } @@ -111,11 +110,9 @@ void Intgrl::readContractionBlock(std::ifstream &ifs, AOBasis &bas, int l) { ifs >> nctr; int start = bas.size(); - int nbas = 0; for (int i = 0; i < nctr; i++) { AOContraction ctr(l); bas.append(ctr); - nbas += (l + 1) * (l + 2) / 2; } double expo; diff --git a/src/utils/math_utils.cpp b/src/utils/math_utils.cpp index bc9ee4fd1..fcf502221 100644 --- a/src/utils/math_utils.cpp +++ b/src/utils/math_utils.cpp @@ -175,7 +175,7 @@ void diagonalize_block(ComplexMatrix &A, ComplexMatrix &U, int nstart, int nsize * Numerically stable for large and small x. * @param x Vector of values where the logsumexp is to be computed. */ -double logsumexp(const Eigen::VectorXd &x){ +double logsumexp(const Eigen::VectorXd &x) { double max = x.maxCoeff(); return max + std::log((x.array() - max).exp().sum()); } diff --git a/src/utils/print_utils.cpp b/src/utils/print_utils.cpp index ddcc7b3e9..e07108de0 100644 --- a/src/utils/print_utils.cpp +++ b/src/utils/print_utils.cpp @@ -243,9 +243,9 @@ void print_utils::matrix(int level, const std::string &txt, const DoubleMatrix & printout(level, o.str()); } -void print_utils::qmfunction(int level, const std::string &txt, const mrcpp::ComplexFunction &func, mrcpp::Timer &timer) { - auto nodes = func.getNNodes(NUMBER::Total); - auto memory = func.getSizeNodes(NUMBER::Total); +void print_utils::qmfunction(int level, const std::string &txt, const mrcpp::CompFunction<3> &func, mrcpp::Timer &timer) { + auto nodes = func.getNNodes(); + auto memory = func.getSizeNodes(); auto time = timer.elapsed(); mrcpp::print::tree(level, txt, nodes, memory, time); } diff --git a/src/utils/print_utils.h b/src/utils/print_utils.h index dd8046552..b2629121c 100644 --- a/src/utils/print_utils.h +++ b/src/utils/print_utils.h @@ -41,7 +41,7 @@ void coord(int level, const std::string &txt, const mrcpp::Coord<3> &val, int p void scalar(int level, const std::string &txt, double val, const std::string &unit = "", int p = -1, bool s = false); void vector(int level, const std::string &txt, const DoubleVector &val, int p = -1, bool s = false); void matrix(int level, const std::string &txt, const DoubleMatrix &val, int p = -1, bool s = false); -void qmfunction(int level, const std::string &txt, const mrcpp::ComplexFunction &func, mrcpp::Timer &t); +void qmfunction(int level, const std::string &txt, const mrcpp::CompFunction<3> &func, mrcpp::Timer &t); std::string dbl_to_str(double d, int p, bool sci); std::vector eigen_to_vector(const DoubleVector &inp, double thrs); std::vector eigen_to_vector(const DoubleMatrix &inpm, double thrs); diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index 840839d02..26fc4393d 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -40,9 +40,14 @@ add_subdirectory(hf_grad_blyp_surface_force) add_subdirectory(cube_parser) add_subdirectory(h2_scf_cube) add_subdirectory(li_solv) +add_subdirectory(na_psp) add_subdirectory(h_pb) add_subdirectory(h_lpb) add_subdirectory(he_zora_scf_lda) add_subdirectory(he_azora_scf_lda) +add_subdirectory(ne_zora_scf_pbe) add_subdirectory(cavity_input_parser) add_subdirectory(h2_pol_solv) +add_subdirectory(lih_core_hole) +add_subdirectory(li2h_imom_res) +add_subdirectory(li2h_imom_unres) diff --git a/tests/h2_pol_cube/reference/h2.json b/tests/h2_pol_cube/reference/h2.json index a2eee00f6..15bd2513c 100644 --- a/tests/h2_pol_cube/reference/h2.json +++ b/tests/h2_pol_cube/reference/h2.json @@ -1,22 +1,38 @@ { "input": { "constants": { + "N_a": 6.02214076e+23, "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, "fine_structure_constant": 0.0072973525693, "hartree2ev": 27.211386245988, "hartree2kcalmol": 627.5094740630558, "hartree2kjmol": 2625.4996394798254, "hartree2simagnetizability": 78.9451185, "hartree2wavenumbers": 219474.6313632, - "light_speed": 137.035999084 + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false }, "molecule": { "charge": 0, "coords": [ { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ 0.0, 0.0, @@ -25,6 +41,7 @@ }, { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ 0.0, 0.0, @@ -35,9 +52,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 5, @@ -83,7 +103,7 @@ "file_y_b": "initial_guess/Y_b_rsp_0", "file_y_p": "initial_guess/Y_p_rsp_0", "prec": 0.001, - "type": "cube" + "type": "none" } }, { @@ -103,7 +123,7 @@ "file_y_b": "initial_guess/Y_b_rsp_1", "file_y_p": "initial_guess/Y_p_rsp_1", "prec": 0.001, - "type": "cube" + "type": "none" } }, { @@ -197,6 +217,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -233,7 +254,7 @@ "file_y_b": "initial_guess/Y_b_rsp_0", "file_y_p": "initial_guess/Y_p_rsp_0", "prec": 0.001, - "type": "cube" + "type": "none" } }, { @@ -253,7 +274,7 @@ "file_y_b": "initial_guess/Y_b_rsp_1", "file_y_p": "initial_guess/Y_p_rsp_1", "prec": 0.001, - "type": "cube" + "type": "none" } }, { @@ -347,6 +368,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -379,6 +401,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -411,6 +434,7 @@ "prec": 0.001, "relativity": "None", "restricted": true, + "rotate": true, "screen": 12.0, "type": "sad", "zeta": 2 @@ -437,12 +461,12 @@ "center_of_mass": [ 0.0, 0.0, - 0.0 + 2.544077373851441e-17 ], "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 0.0015265202992582132, + "magnitude": 0.0015265240227164611, "r_O": [ 0.0, 0.0, @@ -451,12 +475,12 @@ "vector": [ 0.0, 0.0, - 0.0015265202992582132 + 0.0015265240227164611 ], "vector_el": [ 0.0, 0.0, - 0.0015265202991980391 + 0.0015265240227267862 ], "vector_nuc": [ 0.0, @@ -486,7 +510,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.014357670942241461 + -0.014358251529343627 ], "occupation": [ 2.0 @@ -494,7 +518,7 @@ "spin": [ "p" ], - "sum_occupied": -0.028715341884482923 + "sum_occupied": -0.028716503058687254 }, "polarizability": { "pol-0.000000": { @@ -512,9 +536,9 @@ null, null, null, - -1.8798097891209705e-09, - -1.879814843510864e-09, - 11.653324369889642 + -1.879583655255217e-09, + -1.8795847691142655e-09, + 11.653311015584691 ] }, "pol-0.001000": { @@ -532,22 +556,22 @@ null, null, null, - 8.828454910035952e-10, - 8.828465009614914e-10, - 11.65241305963326 + 8.827212115108996e-10, + 8.827218500439884e-10, + 11.652399575526314 ] } }, "scf_energy": { - "E_ee": 1.1852491743136642, + "E_ee": 1.185248388656174, "E_eext": 0.0, - "E_el": -1.2139645161981472, - "E_en": -3.2748276942218673, - "E_kin": 0.8756140037100559, + "E_el": -1.2139648917148569, + "E_en": -3.274826065696044, + "E_kin": 0.8756127853250134, "E_next": 0.0, "E_nn": 0.7141392859689609, "E_nuc": 0.7141392859689609, - "E_tot": -0.49982523022918623, + "E_tot": -0.49982560574589596, "E_x": 0.0, "E_xc": 0.0, "Er_el": 0.0, @@ -566,48 +590,50 @@ "rsp_calculations": { "ext_el-0.000000": { "components": [ + null, + null, { "rsp_solver": { "converged": true, "cycles": [ { - "mo_residual": 12.267793362546016, - "property_update": -24.885465951690684, - "symmetric_property": -24.885465951690684, - "wall_time": 6.980395791 + "mo_residual": 12.2678123602885, + "property_update": -24.885483846958277, + "symmetric_property": -24.885483846958277, + "wall_time": 1.611635202 }, { - "mo_residual": 5.518227501090269, - "property_update": 14.194751790422504, - "symmetric_property": -10.690714161268179, - "wall_time": 2.683862416 + "mo_residual": 5.51820751431992, + "property_update": 14.19478470408276, + "symmetric_property": -10.690699142875516, + "wall_time": 1.869498397 }, { - "mo_residual": 0.39835398071454153, - "property_update": -0.9615740617924722, - "symmetric_property": -11.652288223060651, - "wall_time": 1.744799542 + "mo_residual": 0.3983518768388137, + "property_update": -0.9615756007528375, + "symmetric_property": -11.652274743628354, + "wall_time": 2.074084953 }, { - "mo_residual": 0.046925484934567434, - "property_update": -0.0015835211930728121, - "symmetric_property": -11.653871744253724, - "wall_time": 1.505897583 + "mo_residual": 0.04692192240335428, + "property_update": -0.0015835554208329938, + "symmetric_property": -11.653858299049187, + "wall_time": 2.107398366 }, { - "mo_residual": 0.014355998640465016, - "property_update": 0.0029045446918409823, - "symmetric_property": -11.650967199561883, - "wall_time": 1.488326875 + "mo_residual": 0.014356651321893387, + "property_update": 0.0029044815500451904, + "symmetric_property": -11.650953817499142, + "wall_time": 2.041000976 }, { - "mo_residual": 0.0009067452339631849, - "property_update": -0.0023571703277589506, - "symmetric_property": -11.653324369889642, - "wall_time": 1.498762042 + "mo_residual": 0.0009067545649435275, + "property_update": -0.0023571980855496832, + "symmetric_property": -11.653311015584691, + "wall_time": 2.128407831 } ], - "wall_time": 15.90212125 + "wall_time": 11.832097051 } } ], @@ -617,54 +643,56 @@ }, "ext_el-0.001000": { "components": [ + null, + null, { "rsp_solver": { "converged": true, "cycles": [ { - "mo_residual": 17.35031324257007, - "property_update": -24.88646970511864, - "symmetric_property": -24.88646970511864, - "wall_time": 2.388401125 + "mo_residual": 17.350340065085607, + "property_update": -24.886487517622506, + "symmetric_property": -24.886487517622506, + "wall_time": 2.837652136 }, { - "mo_residual": 7.806068315671397, - "property_update": 14.19518213040423, - "symmetric_property": -10.691287574714408, - "wall_time": 2.52835425 + "mo_residual": 7.806039927658487, + "property_update": 14.195214956517189, + "symmetric_property": -10.691272561105317, + "wall_time": 3.340064345 }, { - "mo_residual": 0.563557761936465, - "property_update": -0.9617440852167114, - "symmetric_property": -11.65303165993112, - "wall_time": 2.912790125 + "mo_residual": 0.5635547355624867, + "property_update": -0.9617455518562696, + "symmetric_property": -11.653018112961586, + "wall_time": 3.653212632 }, { - "mo_residual": 0.06662880669858816, - "property_update": -0.0015798414219609924, - "symmetric_property": -11.65461150135308, - "wall_time": 2.67667025 + "mo_residual": 0.0666238259213674, + "property_update": -0.0015798759384999528, + "symmetric_property": -11.654597988900086, + "wall_time": 3.649988131 }, { - "mo_residual": 0.02032695195236673, - "property_update": 0.0029179043654856684, - "symmetric_property": -11.651693596987595, - "wall_time": 3.333245125 + "mo_residual": 0.02032787050609918, + "property_update": 0.0029178470676072266, + "symmetric_property": -11.651680141832479, + "wall_time": 3.700199508 }, { - "mo_residual": 0.0014158986041166487, - "property_update": -0.0024537217214479767, - "symmetric_property": -11.654147318709043, - "wall_time": 2.847543625 + "mo_residual": 0.0014159165533422127, + "property_update": -0.002453813892696388, + "symmetric_property": -11.654133955725175, + "wall_time": 4.080757672 }, { - "mo_residual": 0.0006950818299225851, - "property_update": 0.0017342590757838394, - "symmetric_property": -11.65241305963326, - "wall_time": 2.847319375 + "mo_residual": 0.0006951073188669785, + "property_update": 0.0017343801988616292, + "symmetric_property": -11.652399575526314, + "wall_time": 3.76462842 } ], - "wall_time": 19.534396709 + "wall_time": 25.026558739 } } ], @@ -675,15 +703,15 @@ }, "scf_calculation": { "initial_energy": { - "E_ee": 1.1852491743136642, + "E_ee": 1.185248388656174, "E_eext": 0.0, - "E_el": -1.2139645161981472, - "E_en": -3.2748276942218673, - "E_kin": 0.8756140037100559, + "E_el": -1.2139648917148569, + "E_en": -3.274826065696044, + "E_kin": 0.8756127853250134, "E_next": 0.0, "E_nn": 0.7141392859689609, "E_nuc": 0.7141392859689609, - "E_tot": -0.49982523022918623, + "E_tot": -0.49982560574589596, "E_x": 0.0, "E_xc": 0.0, "Er_el": 0.0, diff --git a/tests/h2_pol_cube/reference/h2.out b/tests/h2_pol_cube/reference/h2.out index 064dade60..57ed45134 100644 --- a/tests/h2_pol_cube/reference/h2.out +++ b/tests/h2_pol_cube/reference/h2.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch cube_guess_rsp *** -*** Git commit hash ac288dd9de0c2f00fa32-dirty *** -*** Git commit author Roberto Di Remigio Eikås *** -*** Git commit date Thu Nov 3 17:54:41 2022 +0100 *** +*** Git branch morestable *** +*** Git commit hash 2aed2cef237391d28892-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Tue Nov 25 14:03:31 2025 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -46,14 +46,14 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- - MRCPP version : 1.4.1 - Git branch : HEAD - Git commit hash : 75d41879b1908a94a452 - Git commit author : Stig Rune Jensen - Git commit date : Thu Jan 6 11:38:53 2022 +0100 + MRCPP version : 1.6.0-alpha + Git branch : ToComplex + Git commit hash : 82e65c83f186dcd31ec9 + Git commit author : gitpeterwind + Git commit date : Mon Nov 24 15:47:38 2025 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (8 threads) + Parallelization : MPI/OpenMP (8 threads) --------------------------------------------------------------------------- @@ -145,20 +145,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.875614003710 - E-N energy : (au) -3.274827694222 - Coulomb energy : (au) 1.185249174314 + Kinetic energy : (au) 0.875612785325 + E-N energy : (au) -3.274826065696 + Coulomb energy : (au) 1.185248388656 Exchange energy : (au) 0.000000000000 X-C energy : (au) 0.000000000000 N-N energy : (au) 0.714139285969 --------------------------------------------------------------------------- - Electronic energy : (au) -1.213964516198 + Electronic energy : (au) -1.213964891715 Nuclear energy : (au) 0.714139285969 --------------------------------------------------------------------------- - Total energy : (au) -4.998252302292e-01 - : (kcal/mol) -3.136450673446e+02 - : (kJ/mol) -1.312290961770e+03 - : (eV) -1.360093739526e+01 + Total energy : (au) -4.998256057459e-01 + : (kcal/mol) -3.136453029849e+02 + : (kJ/mol) -1.312291947689e+03 + : (eV) -1.360094761359e+01 =========================================================================== @@ -167,9 +167,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.014357670942 + 0 2 p : (au) -0.014358251529 --------------------------------------------------------------------------- - Sum occupied : (au) -0.028715341884 + Sum occupied : (au) -0.028716503059 =========================================================================== @@ -181,6 +181,44 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *************************************************************************** +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Compute initial orbitals Method : Project cube file molecular orbitals @@ -224,12 +262,12 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Iter MO residual Symmetric property Update --------------------------------------------------------------------------- 0 1.000000e+00 0.000000000000 0.000000e+00 - 1 1.226779e+01 -24.885465951691 -2.488547e+01 - 2 5.518228e+00 -10.690714161268 1.419475e+01 - 3 3.983540e-01 -11.652288223061 -9.615741e-01 - 4 4.692548e-02 -11.653871744254 -1.583521e-03 - 5 1.435600e-02 -11.650967199562 2.904545e-03 - 6 9.067452e-04 -11.653324369890 -2.357170e-03 + 1 1.226781e+01 -24.885483846958 -2.488548e+01 + 2 5.518208e+00 -10.690699142876 1.419478e+01 + 3 3.983519e-01 -11.652274743628 -9.615756e-01 + 4 4.692192e-02 -11.653858299049 -1.583555e-03 + 5 1.435665e-02 -11.650953817499 2.904482e-03 + 6 9.067546e-04 -11.653311015585 -2.357198e-03 --------------------------------------------------------------------------- SCF converged in 6 iterations! =========================================================================== @@ -243,6 +281,82 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *************************************************************************** +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Zero guess +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 0.000000000000e+00 +=========================================================================== + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Compute initial orbitals Method : Project cube file molecular orbitals @@ -308,13 +422,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Iter MO residual Symmetric property Update --------------------------------------------------------------------------- 0 1.000000e+00 0.000000000000 0.000000e+00 - 1 1.735031e+01 -24.886469705119 -2.488647e+01 - 2 7.806068e+00 -10.691287574714 1.419518e+01 - 3 5.635578e-01 -11.653031659931 -9.617441e-01 - 4 6.662881e-02 -11.654611501353 -1.579841e-03 - 5 2.032695e-02 -11.651693596988 2.917904e-03 - 6 1.415899e-03 -11.654147318709 -2.453722e-03 - 7 6.950818e-04 -11.652413059633 1.734259e-03 + 1 1.735034e+01 -24.886487517623 -2.488649e+01 + 2 7.806040e+00 -10.691272561105 1.419521e+01 + 3 5.635547e-01 -11.653018112962 -9.617456e-01 + 4 6.662383e-02 -11.654597988900 -1.579876e-03 + 5 2.032787e-02 -11.651680141832 2.917847e-03 + 6 1.415917e-03 -11.654133955725 -2.453814e-03 + 7 6.951073e-04 -11.652399575526 1.734380e-03 --------------------------------------------------------------------------- SCF converged in 7 iterations! =========================================================================== @@ -346,20 +460,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.875614003710 - E-N energy : (au) -3.274827694222 - Coulomb energy : (au) 1.185249174314 + Kinetic energy : (au) 0.875612785325 + E-N energy : (au) -3.274826065696 + Coulomb energy : (au) 1.185248388656 Exchange energy : (au) 0.000000000000 X-C energy : (au) 0.000000000000 N-N energy : (au) 0.714139285969 --------------------------------------------------------------------------- - Electronic energy : (au) -1.213964516198 + Electronic energy : (au) -1.213964891715 Nuclear energy : (au) 0.714139285969 --------------------------------------------------------------------------- - Total energy : (au) -4.998252302292e-01 - : (kcal/mol) -3.136450673446e+02 - : (kJ/mol) -1.312290961770e+03 - : (eV) -1.360093739526e+01 + Total energy : (au) -4.998256057459e-01 + : (kcal/mol) -3.136453029849e+02 + : (kJ/mol) -1.312291947689e+03 + : (eV) -1.360094761359e+01 =========================================================================== @@ -368,9 +482,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.014357670942 + 0 2 p : (au) -0.014358251529 --------------------------------------------------------------------------- - Sum occupied : (au) -0.028715341884 + Sum occupied : (au) -0.028716503059 =========================================================================== @@ -383,7 +497,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Magnitude : (au) 0.001527 : (Debye) 0.003880 --------------------------------------------------------------------------- - Nuclear vector : 0.000000 0.000000 0.000000 + Nuclear vector : 0.000000 0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- @@ -402,7 +516,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Total tensor : N/A N/A N/A : N/A N/A N/A - : -0.000000 -0.000000 11.653324 + : -0.000000 -0.000000 11.653311 Isotropic average : (au) N/A =========================================================================== @@ -417,7 +531,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Total tensor : N/A N/A N/A : N/A N/A N/A - : 0.000000 0.000000 11.652413 + : 0.000000 0.000000 11.652400 Isotropic average : (au) N/A =========================================================================== @@ -428,7 +542,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 47s *** +*** Wall time : 0h 0m 40s *** *** *** *************************************************************************** diff --git a/tests/h2_scf_cube/reference/h2.json b/tests/h2_scf_cube/reference/h2.json index bac91d9d3..d766e46f2 100644 --- a/tests/h2_scf_cube/reference/h2.json +++ b/tests/h2_scf_cube/reference/h2.json @@ -1,22 +1,38 @@ { "input": { "constants": { + "N_a": 6.02214076e+23, "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, "fine_structure_constant": 0.0072973525693, "hartree2ev": 27.211386245988, "hartree2kcalmol": 627.5094740630558, "hartree2kjmol": 2625.4996394798254, "hartree2simagnetizability": 78.9451185, "hartree2wavenumbers": 219474.6313632, - "light_speed": 137.035999084 + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false }, "molecule": { "charge": 0, "coords": [ { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ 0.0, 0.0, @@ -25,6 +41,7 @@ }, { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ 0.0, 0.0, @@ -35,9 +52,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 7, @@ -78,6 +98,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -102,6 +123,7 @@ "prec": 0.001, "relativity": "None", "restricted": true, + "rotate": true, "screen": 12.0, "type": "cube", "zeta": 0 @@ -145,26 +167,26 @@ "center_of_mass": [ 0.0, 0.0, - 0.0 + -1.0790011801500128e-17 ], "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 0.00012102753578936309, + "magnitude": 0.00012102753578959004, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - 8.55475075913613e-05, - 8.554750760505124e-05, - -3.303378076340241e-06 + 8.554750759635065e-05, + 8.554750760020846e-05, + -3.3033780808593324e-06 ], "vector_el": [ - 8.554750693863842e-05, - 8.55475069398344e-05, - -3.303378077894553e-06 + 8.554750693996765e-05, + 8.554750693771086e-05, + -3.303378078860931e-06 ], "vector_nuc": [ 0.0, @@ -194,7 +216,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.6041439916486521 + -0.6041439916485749 ], "occupation": [ 2.0 @@ -202,19 +224,19 @@ "spin": [ "p" ], - "sum_occupied": -1.2082879832973041 + "sum_occupied": -1.2082879832971498 }, "scf_energy": { - "E_ee": 1.336599781488902, + "E_ee": 1.3365997814887878, "E_eext": 0.0, - "E_el": -1.8765903594447302, - "E_en": -3.6996424251152353, - "E_kin": 1.1547496895230769, + "E_el": -1.8765903594445201, + "E_en": -3.6996424251146256, + "E_kin": 1.1547496895227347, "E_next": 0.0, "E_nn": 0.7431319742935788, "E_nuc": 0.7431319742935788, - "E_tot": -1.1334583851511515, - "E_x": -0.6682974053414734, + "E_tot": -1.1334583851509414, + "E_x": -0.6682974053414169, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, @@ -232,16 +254,16 @@ "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 1.3538226445895374, + "E_ee": 1.3538226445895385, "E_eext": 0.0, - "E_el": -1.8275794505669825, - "E_en": -3.737803179434459, - "E_kin": 1.2333096343690937, + "E_el": -1.8275794505668248, + "E_en": -3.7378031794343007, + "E_kin": 1.2333096343690924, "E_next": 0.0, "E_nn": 0.7431319742935788, "E_nuc": 0.7431319742935788, - "E_tot": -1.0844474762734038, - "E_x": -0.6769085500911546, + "E_tot": -1.0844474762732461, + "E_x": -0.6769085500911551, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, @@ -252,50 +274,50 @@ "cycles": [ { "energy_terms": { - "E_ee": 1.3334650996810284, + "E_ee": 1.3334650996809618, "E_eext": 0.0, - "E_el": -1.8760091767528069, - "E_en": -3.6909547785327312, - "E_kin": 1.1482104628294079, + "E_el": -1.8760091767526066, + "E_en": -3.690954778532282, + "E_kin": 1.148210462829192, "E_next": 0.0, "E_nn": 0.7431319742935788, "E_nuc": 0.7431319742935788, - "E_tot": -1.1328772024592282, - "E_x": -0.6667299607305119, + "E_tot": -1.132877202459028, + "E_x": -0.6667299607304785, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -1.1328772024592282, - "energy_update": 0.04842972618582442, - "mo_residual": 0.048367387481250995, - "wall_time": 0.705733583 + "energy_total": -1.132877202459028, + "energy_update": 0.048429726185781785, + "mo_residual": 0.048367387481276794, + "wall_time": 0.92974995 }, { "energy_terms": { - "E_ee": 1.336599781488902, + "E_ee": 1.3365997814887878, "E_eext": 0.0, - "E_el": -1.8765903594447302, - "E_en": -3.6996424251152353, - "E_kin": 1.1547496895230769, + "E_el": -1.8765903594445201, + "E_en": -3.6996424251146256, + "E_kin": 1.1547496895227347, "E_next": 0.0, "E_nn": 0.7431319742935788, "E_nuc": 0.7431319742935788, - "E_tot": -1.1334583851511515, - "E_x": -0.6682974053414734, + "E_tot": -1.1334583851509414, + "E_x": -0.6682974053414169, "E_xc": 0.0, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -1.1334583851511515, - "energy_update": 0.0005811826919233098, - "mo_residual": 0.00932449268671754, - "wall_time": 0.74150425 + "energy_total": -1.1334583851509414, + "energy_update": 0.0005811826919135399, + "mo_residual": 0.009324492686717077, + "wall_time": 0.917791515 } ], - "wall_time": 1.447400583 + "wall_time": 1.852091839 }, "success": true }, diff --git a/tests/h2_scf_cube/reference/h2.out b/tests/h2_scf_cube/reference/h2.out index 6badef930..27f2640a5 100644 --- a/tests/h2_scf_cube/reference/h2.out +++ b/tests/h2_scf_cube/reference/h2.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch cube_guess_rsp *** -*** Git commit hash c9957c8f3de4e8bfb96f-dirty *** -*** Git commit author ggerez *** -*** Git commit date Wed Oct 26 21:23:07 2022 +0200 *** +*** Git branch morestable *** +*** Git commit hash 2aed2cef237391d28892 *** +*** Git commit author gitpeterwind *** +*** Git commit date Tue Nov 25 14:03:31 2025 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -46,14 +46,14 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- - MRCPP version : 1.4.1 - Git branch : HEAD - Git commit hash : 75d41879b1908a94a452 - Git commit author : Stig Rune Jensen - Git commit date : Thu Jan 6 11:38:53 2022 +0100 + MRCPP version : 1.6.0-alpha + Git branch : ToComplex + Git commit hash : 82e65c83f186dcd31ec9 + Git commit author : gitpeterwind + Git commit date : Mon Nov 24 15:47:38 2025 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (8 threads) + Parallelization : MPI/OpenMP (8 threads) --------------------------------------------------------------------------- @@ -94,7 +94,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s 0 H : 0.000000 0.000000 0.672828 1 H : 0.000000 0.000000 -0.672828 --------------------------------------------------------------------------- - Center of mass : 0.000000 0.000000 0.000000 + Center of mass : 0.000000 0.000000 -0.000000 =========================================================================== @@ -153,8 +153,8 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Nuclear energy : (au) 0.743131974294 --------------------------------------------------------------------------- Total energy : (au) -1.084447476273e+00 - : (kcal/mol) -6.805010654853e+02 - : (kJ/mol) -2.847216457991e+03 + : (kcal/mol) -6.805010654852e+02 + : (kJ/mol) -2.847216457990e+03 : (eV) -2.950931914036e+01 =========================================================================== @@ -227,7 +227,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s 0 H : 0.000000 0.000000 0.672828 1 H : 0.000000 0.000000 -0.672828 --------------------------------------------------------------------------- - Center of mass : 0.000000 0.000000 0.000000 + Center of mass : 0.000000 0.000000 -0.000000 =========================================================================== @@ -245,8 +245,8 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Nuclear energy : (au) 0.743131974294 --------------------------------------------------------------------------- Total energy : (au) -1.133458385151e+00 - : (kcal/mol) -7.112558751386e+02 - : (kJ/mol) -2.975894581580e+03 + : (kcal/mol) -7.112558751384e+02 + : (kJ/mol) -2.975894581579e+03 : (eV) -3.084297391210e+01 =========================================================================== @@ -271,7 +271,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Magnitude : (au) 0.000121 : (Debye) 0.000308 --------------------------------------------------------------------------- - Nuclear vector : 0.000000 0.000000 0.000000 + Nuclear vector : 0.000000 0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- diff --git a/tests/h2o_energy_blyp/reference/h2o.json b/tests/h2o_energy_blyp/reference/h2o.json index 07c9873a8..ba5037c46 100644 --- a/tests/h2o_energy_blyp/reference/h2o.json +++ b/tests/h2o_energy_blyp/reference/h2o.json @@ -1,22 +1,38 @@ { "input": { "constants": { + "N_a": 6.02214076e+23, "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, "fine_structure_constant": 0.0072973525693, "hartree2ev": 27.211386245988, "hartree2kcalmol": 627.5094740630558, "hartree2kjmol": 2625.4996394798254, "hartree2simagnetizability": 78.9451185, "hartree2wavenumbers": 219474.6313632, - "light_speed": 137.035999084 + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false }, "molecule": { "charge": 0, "coords": [ { "atom": "o", + "r_rms": 5.0580178957e-05, "xyz": [ 0.0, 0.0, @@ -25,6 +41,7 @@ }, { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ -1.4375, 0.0, @@ -33,6 +50,7 @@ }, { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ 1.4375, 0.0, @@ -43,9 +61,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -86,6 +107,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -105,6 +127,8 @@ } }, "initial_guess": { + "environment": "None", + "external_field": "None", "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", @@ -121,6 +145,7 @@ "prec": 0.001, "relativity": "None", "restricted": true, + "rotate": true, "screen": 16.0, "type": "gto", "zeta": 0 @@ -156,33 +181,33 @@ "output": { "properties": { "center_of_mass": [ + 4.6220056999883845e-18, 0.0, - 0.0, - -2.4650697066604716e-17 + -2.863104619580819e-17 ], "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 0.7424565698405996, + "magnitude": 0.7424565698413209, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - 7.54140795713611e-07, - -9.54968657788383e-12, - 0.7424565698402166 + 7.541414952673651e-07, + -8.817344934838366e-12, + 0.7424565698409379 ], "vector_el": [ - 7.541484378227787e-07, + 7.541484334951352e-07, 0.0, - -0.27071247333312964 + -0.2707124733331444 ], "vector_nuc": [ - -7.642109167704803e-12, - -9.548243287951818e-12, - 1.0131690431733462 + -6.938227770092453e-12, + -8.82056458160978e-12, + 1.0131690431740823 ] } }, @@ -215,11 +240,11 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -18.751829523692212, - -0.8875575742048865, - -0.44559055922406304, - -0.30834001359396535, - -0.222638480863801 + -18.75183350557953, + -0.8875876342733645, + -0.4455878964565088, + -0.3083582773080681, + -0.2226644688436268 ], "occupation": [ 2.0, @@ -235,7 +260,7 @@ "p", "p" ], - "sum_occupied": -41.231912303157856 + "sum_occupied": -41.23206356492219 }, "quadrupole_moment": { "quad-1": { @@ -245,52 +270,52 @@ 0.0 ], "tensor": [ - 1.5140299912379915, + 1.5140299912491195, 0.0, - 6.386003168758483e-07, + 6.386018846521058e-07, 0.0, - -1.5103855436222062, - -1.4061269840203614e-12, - 6.386003168758483e-07, - -1.4061269840203614e-12, - -0.0036444476157840855 + -1.510385543603955, + -1.3884614102173124e-12, + 6.386018846521058e-07, + -1.3884614102173124e-12, + -0.0036444476451618357 ], "tensor_el": [ - -1.5094569332679781, + -1.5094569332683831, 0.0, - 6.385991268277882e-07, + 6.385991754858811e-07, 0.0, - 1.6653462819445748, + 1.6653462819448799, 0.0, - 6.385991268277882e-07, + 6.385991754858811e-07, 0.0, - -0.15588934867659443 + -0.15588934867649415 ], "tensor_nuc": [ - 3.0234869245059697, + 3.0234869245175027, 0.0, - 1.1900480600957053e-12, + 2.709166224690307e-12, 0.0, - -3.175731825566781, - -1.3772611853801074e-12, - 1.1900480600957053e-12, - -1.3772611853801074e-12, - 0.15224490106081034 + -3.175731825548835, + -1.4013399973029642e-12, + 2.709166224690307e-12, + -1.4013399973029642e-12, + 0.1522449010313323 ] } }, "scf_energy": { - "E_ee": 46.7621997637369, + "E_ee": 46.76219976222433, "E_eext": 0.0, - "E_el": -85.37026468064387, - "E_en": -198.6601290456378, - "E_kin": 75.84657365457295, + "E_el": -85.37029392227896, + "E_en": -198.66015261567867, + "E_kin": 75.84657365457281, "E_next": 0.0, "E_nn": 9.039235444235468, "E_nuc": 9.039235444235468, - "E_tot": -76.3310292364084, + "E_tot": -76.33105847804349, "E_x": 0.0, - "E_xc": -9.318909053315926, + "E_xc": -9.318914723397432, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -299,25 +324,25 @@ "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 1, + "nthreads": 8, "routine": "mrchem.x", - "total_cores": 1, - "version": "1.1.0-alpha" + "total_cores": 8, + "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 46.7621997637369, + "E_ee": 46.76219976222433, "E_eext": 0.0, - "E_el": -85.37026468064387, - "E_en": -198.6601290456378, - "E_kin": 75.84657365457295, + "E_el": -85.37029392227896, + "E_en": -198.66015261567867, + "E_kin": 75.84657365457281, "E_next": 0.0, "E_nn": 9.039235444235468, "E_nuc": 9.039235444235468, - "E_tot": -76.3310292364084, + "E_tot": -76.33105847804349, "E_x": 0.0, - "E_xc": -9.318909053315926, + "E_xc": -9.318914723397432, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 diff --git a/tests/h2o_energy_blyp/reference/h2o.out b/tests/h2o_energy_blyp/reference/h2o.out index 0eddf7f78..107f37b6d 100644 --- a/tests/h2o_energy_blyp/reference/h2o.out +++ b/tests/h2o_energy_blyp/reference/h2o.out @@ -1,37 +1,38 @@ - - -********************************************************************** -*** *** -*** *** -*** __ __ ____ ____ _ *** -*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** -*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** -*** | | | | _ <| |___| | | | __/ | | | | | *** -*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** -*** *** -*** VERSION 0.3.0-alpha *** -*** *** -*** Git branch rebase/mw-guess *** -*** Git commit hash f4882d276365e07f1ad7 *** -*** Git commit author Stig Rune Jensen *** -*** Git commit date Sat Mar 7 13:02:21 2020 +0100 *** -*** *** -*** Magnar Bjorgve *** -*** Roberto Di Remigio *** -*** Luca Frediani *** -*** Gabriel Gerez *** -*** Stig Rune Jensen *** -*** Peter Wind *** -*** *** -********************************************************************** - ----------------------------------------------------------------------- - - MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 - ----------------------------------------------------------------------- + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. See http://dftlibs.org/xcfun/ for more information. @@ -43,27 +44,27 @@ Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s ----------------------------------------------------------------------- +--------------------------------------------------------------------------- - MRCPP version : 1.2.0-alpha3 - Git branch : rebase/mw-guess - Git commit hash : f4882d276365e07f1ad7 - Git commit author : Stig Rune Jensen - Git commit date : Sat Mar 7 13:02:21 2020 +0100 + MRCPP version : 1.6.0-alpha + Git branch : master + Git commit hash : a7f33ddfdadd36813298 + Git commit author : gitpeterwind + Git commit date : Wed Dec 31 15:30:26 2025 +0100 - Linear algebra : EIGEN v3.3.7 - Parallelization : OpenMP + Linear algebra : EIGEN v3.4.0 + Parallelization : MPI/OpenMP (8 threads) ----------------------------------------------------------------------- +--------------------------------------------------------------------------- - -====================================================================== - MultiResolution Analysis ----------------------------------------------------------------------- + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- polynomial order : 6 polynomial type : Interpolating ----------------------------------------------------------------------- +--------------------------------------------------------------------------- total boxes : 8 boxes : [ 2 2 2 ] unit lengths : [ 32.00000 32.00000 32.00000 ] @@ -71,213 +72,219 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s lower bounds : [ -32.00000 -32.00000 -32.00000 ] upper bounds : [ 32.00000 32.00000 32.00000 ] total length : [ 64.00000 64.00000 64.00000 ] -====================================================================== - - - -********************************************************************** -*** *** -*** Initializing Molecule *** -*** *** -********************************************************************** - - -====================================================================== - Molecule ----------------------------------------------------------------------- - Charge : 0 - Multiplicity : 1 ----------------------------------------------------------------------- - N Atom : x y z ----------------------------------------------------------------------- - 0 O : 0.000000 0.000000 -0.125000 - 1 H : -1.437500 0.000000 1.025000 - 2 H : 1.437500 0.000000 1.025000 ----------------------------------------------------------------------- - Center of mass : 0.000000 0.000000 0.003683 - Gauge origin : 0.000000 0.000000 0.003683 -====================================================================== - - - -********************************************************************** -*** *** -*** Computing Ground State Wavefunction *** -*** *** -********************************************************************** - - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Calculation : Read orbitals from file (GTO) - Precision : 1.00000e-03 - Restricted : True - MO file : initial_guess/mrchem.mop -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - -====================================================================== - Molecular Orbitals ----------------------------------------------------------------------- - Alpha electrons : 5 - Beta electrons : 5 - Total electrons : 10 ----------------------------------------------------------------------- - n Occ Spin : Norm ----------------------------------------------------------------------- - 0 2 p : 1.000000203953e+00 - 1 2 p : 1.000000065237e+00 - 2 2 p : 9.999999991989e-01 - 3 2 p : 1.000000008870e+00 - 4 2 p : 9.999999986946e-01 -====================================================================== - - -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Calculation : Compute initial energy - Method : DFT - Precision : 1.00000e-03 - Localization : On -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - - -====================================================================== - Molecular Energy ----------------------------------------------------------------------- - Kinetic energy : (au) 75.846573573185 - E-N energy : (au) -198.725251434212 - Coulomb energy : (au) 46.762199622162 - Exchange energy : (au) 0.000000000000 - X-C energy : (au) -9.318909037867 - Ext. field (el) : (au) 0.000000000000 - Ext. field (nuc) : (au) 0.000000000000 ----------------------------------------------------------------------- - Electronic energy : (au) -85.435387276732 - Nuclear energy : (au) 9.039235444235 ----------------------------------------------------------------------- - Total energy : (au) -7.639615183250e+01 - : (kcal/mol) -4.793930867005e+04 - : (kJ/mol) -2.005780676057e+05 - : (eV) -2.078845103852e+03 -====================================================================== - - -====================================================================== - Orbital Energies ----------------------------------------------------------------------- - n Occ Spin : Epsilon ----------------------------------------------------------------------- - 0 2 p : (au) -18.782961402002 - 1 2 p : (au) -0.892698452791 - 2 2 p : (au) -0.447021541210 - 3 2 p : (au) -0.303255086859 - 4 2 p : (au) -0.222581060353 ----------------------------------------------------------------------- - Sum occupied : (au) -41.297035086430 -====================================================================== - - -********************************************************************** -*** *** -*** Printing Molecular Properties *** -*** *** -********************************************************************** - - -====================================================================== - Molecule ----------------------------------------------------------------------- - Charge : 0 - Multiplicity : 1 ----------------------------------------------------------------------- - N Atom : x y z ----------------------------------------------------------------------- - 0 O : 0.000000 0.000000 -0.125000 - 1 H : -1.437500 0.000000 1.025000 - 2 H : 1.437500 0.000000 1.025000 ----------------------------------------------------------------------- - Center of mass : 0.000000 0.000000 0.003683 - Gauge origin : 0.000000 0.000000 0.003683 -====================================================================== - - -====================================================================== - Orbital Energies ----------------------------------------------------------------------- - n Occ Spin : Epsilon ----------------------------------------------------------------------- - 0 2 p : (au) -18.782961402002 - 1 2 p : (au) -0.892698452791 - 2 2 p : (au) -0.447021541210 - 3 2 p : (au) -0.303255086859 - 4 2 p : (au) -0.222581060353 ----------------------------------------------------------------------- - Sum occupied : (au) -41.297035086430 -====================================================================== - - -====================================================================== - Molecular Energy ----------------------------------------------------------------------- - Kinetic energy : (au) 75.846573573185 - E-N energy : (au) -198.725251434212 - Coulomb energy : (au) 46.762199622162 - Exchange energy : (au) 0.000000000000 - X-C energy : (au) -9.318909037867 - Ext. field (el) : (au) 0.000000000000 - Ext. field (nuc) : (au) 0.000000000000 ----------------------------------------------------------------------- - Electronic energy : (au) -85.435387276732 - Nuclear energy : (au) 9.039235444235 ----------------------------------------------------------------------- - Total energy : (au) -7.639615183250e+01 - : (kcal/mol) -4.793930867005e+04 - : (kJ/mol) -2.005780676057e+05 - : (eV) -2.078845103852e+03 -====================================================================== - - -====================================================================== - Dipole Moment ----------------------------------------------------------------------- - Electronic vector : 0.000001 0.000000 -0.233882 - Magnitude : (au) 0.233882 - : (Debye) 0.594470 ----------------------------------------------------------------------- - Nuclear vector : -0.000000 -0.000000 1.013170 - Magnitude : (au) 1.013170 - : (Debye) 2.575221 ----------------------------------------------------------------------- - Total vector : 0.000001 -0.000000 0.779288 - Magnitude : (au) 0.779288 - : (Debye) 1.980751 -====================================================================== - - -====================================================================== - Quadrupole Moment ----------------------------------------------------------------------- - Electronic tensor : -1.510386 -0.000000 0.000001 - : -0.000000 1.664417 -0.000000 - : 0.000001 -0.000000 -0.154031 ----------------------------------------------------------------------- - Nuclear tensor : 3.023487 0.000000 0.000000 - : 0.000000 -3.175732 -0.000000 - : 0.000000 -0.000000 0.152245 ----------------------------------------------------------------------- - Total tensor : 1.513101 0.000000 0.000001 - : 0.000000 -1.511315 -0.000000 - : 0.000001 -0.000000 -0.001786 -====================================================================== - - - - -********************************************************************** -*** *** -*** Exiting MRChem *** -*** *** -*** Wall time : 0h 0m 36s *** -*** *** -********************************************************************** - - +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 O : 0.000000 0.000000 -0.128683 + 1 H : -1.437500 0.000000 1.021317 + 2 H : 1.437500 0.000000 1.021317 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 -0.000000 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project GTO molecular orbitals + Precision : 1.00000e-03 + Screening : 1.60000e+01 StdDev + Restricted : True + MO file : initial_guess/mrchem.mop +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 5 + Beta electrons : 5 + Total electrons : 10 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 1.000000203320e+00 + 1 2 p : 1.000000064900e+00 + 2 2 p : 9.999999960131e-01 + 3 2 p : 1.000000004599e+00 + 4 2 p : 9.999999947944e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : On +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 75.846573654573 + E-N energy : (au) -198.660152615679 + Coulomb energy : (au) 46.762199762224 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -9.318914723397 + N-N energy : (au) 9.039235444235 +--------------------------------------------------------------------------- + Electronic energy : (au) -85.370293922279 + Nuclear energy : (au) 9.039235444235 +--------------------------------------------------------------------------- + Total energy : (au) -7.633105847804e+01 + : (kcal/mol) -4.789846236023e+04 + : (kJ/mol) -2.004071665152e+05 + : (eV) -2.077073914811e+03 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -18.751833505580 + 1 2 p : (au) -0.887587634273 + 2 2 p : (au) -0.445587896457 + 3 2 p : (au) -0.308358277308 + 4 2 p : (au) -0.222664468844 +--------------------------------------------------------------------------- + Sum occupied : (au) -41.232063564922 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 O : 0.000000 0.000000 -0.128683 + 1 H : -1.437500 0.000000 1.021317 + 2 H : 1.437500 0.000000 1.021317 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 -0.000000 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 75.846573654573 + E-N energy : (au) -198.660152615679 + Coulomb energy : (au) 46.762199762224 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -9.318914723397 + N-N energy : (au) 9.039235444235 +--------------------------------------------------------------------------- + Electronic energy : (au) -85.370293922279 + Nuclear energy : (au) 9.039235444235 +--------------------------------------------------------------------------- + Total energy : (au) -7.633105847804e+01 + : (kcal/mol) -4.789846236023e+04 + : (kJ/mol) -2.004071665152e+05 + : (eV) -2.077073914811e+03 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -18.751833505580 + 1 2 p : (au) -0.887587634273 + 2 2 p : (au) -0.445587896457 + 3 2 p : (au) -0.308358277308 + 4 2 p : (au) -0.222664468844 +--------------------------------------------------------------------------- + Sum occupied : (au) -41.232063564922 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : 0.000001 0.000000 -0.270712 + Magnitude : (au) 0.270712 + : (Debye) 0.688082 +--------------------------------------------------------------------------- + Nuclear vector : -0.000000 -0.000000 1.013169 + Magnitude : (au) 1.013169 + : (Debye) 2.575219 +--------------------------------------------------------------------------- + Total vector : 0.000001 -0.000000 0.742457 + Magnitude : (au) 0.742457 + : (Debye) 1.887136 +=========================================================================== + + +=========================================================================== + Quadrupole Moment (quad-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic tensor : -1.509457 0.000000 0.000001 + : 0.000000 1.665346 0.000000 + : 0.000001 0.000000 -0.155889 +--------------------------------------------------------------------------- + Nuclear tensor : 3.023487 0.000000 0.000000 + : 0.000000 -3.175732 -0.000000 + : 0.000000 -0.000000 0.152245 +--------------------------------------------------------------------------- + Total tensor : 1.514030 0.000000 0.000001 + : 0.000000 -1.510386 -0.000000 + : 0.000001 -0.000000 -0.003644 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 7s *** +*** *** +*************************************************************************** + + diff --git a/tests/h2o_hirshfeld_lda/reference/h2o.json b/tests/h2o_hirshfeld_lda/reference/h2o.json index 71ee0f2b4..52760a12e 100644 --- a/tests/h2o_hirshfeld_lda/reference/h2o.json +++ b/tests/h2o_hirshfeld_lda/reference/h2o.json @@ -61,10 +61,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": false, "omp_threads": -1, - "shared_memory_size": 10000 + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -180,25 +182,25 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 1.6438995746893366, + "magnitude": 1.6438995746907725, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - 7.54141469758662e-07, - -8.797188200272936e-12, - 1.6438995746891636 + 7.541414669780974e-07, + -8.797446572814484e-12, + 1.6438995746905996 ], "vector_el": [ - 7.541484348538293e-07, + 7.541484320732647e-07, 0.0, - -0.2707124348527402 + -0.27071243485130436 ], "vector_nuc": [ -6.965095167288382e-12, - -8.789230986014012e-12, + -8.800390908818001e-12, 1.914612009541904 ] } @@ -232,20 +234,20 @@ "hirshfeld_charges": { "hirshfeld-1": { "total": [ - -1.2256509183213495, - 0.6128254383501298, - 0.6128255933129395 + -1.2256509203808736, + 0.6128254393939307, + 0.6128255943567393 ] } }, "multiplicity": 1, "orbital_energies": { "energy": [ - -5.831541422026438, - 0.2868881749197759, - 0.35041507983376347, - 0.4278104311862625, - 2.458354368701725 + -5.831652316355355, + 0.28688801657994795, + 0.3504150982021525, + 0.42780948239192956, + 2.458249347823713 ], "occupation": [ 2.0, @@ -261,20 +263,20 @@ "p", "p" ], - "sum_occupied": -4.616146734769822 + "sum_occupied": -4.616580742715226 }, "scf_energy": { - "E_ee": 46.76254664433691, + "E_ee": 46.76232964025577, "E_eext": 0.0, - "E_el": -48.595421761243195, + "E_el": -48.595638765324324, "E_en": -162.42893318609498, - "E_kin": 75.84734150946595, + "E_kin": 75.84734150946593, "E_next": 0.0, "E_nn": 4.783357401076065, "E_nuc": 4.783357401076065, - "E_tot": -43.81206436016713, + "E_tot": -43.81228136424826, "E_x": 0.0, - "E_xc": -8.77637672895107, + "E_xc": -8.776376728951051, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -291,17 +293,17 @@ "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 46.76254664433691, + "E_ee": 46.76232964025577, "E_eext": 0.0, - "E_el": -48.595421761243195, + "E_el": -48.595638765324324, "E_en": -162.42893318609498, - "E_kin": 75.84734150946595, + "E_kin": 75.84734150946593, "E_next": 0.0, "E_nn": 4.783357401076065, "E_nuc": 4.783357401076065, - "E_tot": -43.81206436016713, + "E_tot": -43.81228136424826, "E_x": 0.0, - "E_xc": -8.77637672895107, + "E_xc": -8.776376728951051, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 diff --git a/tests/h2o_hirshfeld_lda/reference/h2o.out b/tests/h2o_hirshfeld_lda/reference/h2o.out index 2ceb821ee..1e46701ba 100644 --- a/tests/h2o_hirshfeld_lda/reference/h2o.out +++ b/tests/h2o_hirshfeld_lda/reference/h2o.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch property/hirshfeld *** -*** Git commit hash 13ea821841ed585ecac1 *** -*** Git commit author moritzgubler *** -*** Git commit date Wed Sep 25 16:32:04 2024 +0200 *** +*** Git branch morestable *** +*** Git commit hash 2aed2cef237391d28892-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Tue Nov 25 14:03:31 2025 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -47,10 +47,10 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- MRCPP version : 1.6.0-alpha - Git branch : HEAD - Git commit hash : 720133372c9717134c5a + Git branch : ToComplex + Git commit hash : 82e65c83f186dcd31ec9 Git commit author : gitpeterwind - Git commit date : Thu Feb 15 13:44:31 2024 +0100 + Git commit date : Mon Nov 24 15:47:38 2025 +0100 Linear algebra : EIGEN v3.4.0 Parallelization : MPI/OpenMP (8 threads) @@ -150,18 +150,18 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Kinetic energy : (au) 75.847341509466 E-N energy : (au) -162.428933186095 - Coulomb energy : (au) 46.762546644337 + Coulomb energy : (au) 46.762329640256 Exchange energy : (au) 0.000000000000 X-C energy : (au) -8.776376728951 N-N energy : (au) 4.783357401076 --------------------------------------------------------------------------- - Electronic energy : (au) -48.595421761243 + Electronic energy : (au) -48.595638765324 Nuclear energy : (au) 4.783357401076 --------------------------------------------------------------------------- - Total energy : (au) -4.381206436017e+01 - : (kcal/mol) -2.749248546427e+04 - : (kJ/mol) -1.150285591825e+05 - : (eV) -1.192187005539e+03 + Total energy : (au) -4.381228136425e+01 + : (kcal/mol) -2.749262163638e+04 + : (kJ/mol) -1.150291289266e+05 + : (eV) -1.192192910520e+03 =========================================================================== @@ -170,13 +170,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -5.831541422026 - 1 2 p : (au) 0.286888174920 - 2 2 p : (au) 0.350415079834 - 3 2 p : (au) 0.427810431186 - 4 2 p : (au) 2.458354368702 + 0 2 p : (au) -5.831652316355 + 1 2 p : (au) 0.286888016580 + 2 2 p : (au) 0.350415098202 + 3 2 p : (au) 0.427809482392 + 4 2 p : (au) 2.458249347824 --------------------------------------------------------------------------- - Sum occupied : (au) -4.616146734770 + Sum occupied : (au) -4.616580742715 =========================================================================== @@ -209,18 +209,18 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Kinetic energy : (au) 75.847341509466 E-N energy : (au) -162.428933186095 - Coulomb energy : (au) 46.762546644337 + Coulomb energy : (au) 46.762329640256 Exchange energy : (au) 0.000000000000 X-C energy : (au) -8.776376728951 N-N energy : (au) 4.783357401076 --------------------------------------------------------------------------- - Electronic energy : (au) -48.595421761243 + Electronic energy : (au) -48.595638765324 Nuclear energy : (au) 4.783357401076 --------------------------------------------------------------------------- - Total energy : (au) -4.381206436017e+01 - : (kcal/mol) -2.749248546427e+04 - : (kJ/mol) -1.150285591825e+05 - : (eV) -1.192187005539e+03 + Total energy : (au) -4.381228136425e+01 + : (kcal/mol) -2.749262163638e+04 + : (kJ/mol) -1.150291289266e+05 + : (eV) -1.192192910520e+03 =========================================================================== @@ -229,13 +229,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -5.831541422026 - 1 2 p : (au) 0.286888174920 - 2 2 p : (au) 0.350415079834 - 3 2 p : (au) 0.427810431186 - 4 2 p : (au) 2.458354368702 + 0 2 p : (au) -5.831652316355 + 1 2 p : (au) 0.286888016580 + 2 2 p : (au) 0.350415098202 + 3 2 p : (au) 0.427809482392 + 4 2 p : (au) 2.458249347824 --------------------------------------------------------------------------- - Sum occupied : (au) -4.616146734770 + Sum occupied : (au) -4.616580742715 =========================================================================== @@ -244,7 +244,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 0.000001 -0.000000 -0.270712 + Electronic vector : 0.000001 0.000000 -0.270712 Magnitude : (au) 0.270712 : (Debye) 0.688082 --------------------------------------------------------------------------- @@ -266,7 +266,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Charge of atom 1 : 0.612825 Charge of atom 2 : 0.612826 --------------------------------------------------------------------------- - Sum of Hirshfeld charges: (au) 1.133417e-07 + Sum of Hirshfeld charges: (au) 1.133698e-07 =========================================================================== @@ -274,7 +274,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 2s *** +*** Wall time : 0h 0m 4s *** *** *** *************************************************************************** diff --git a/tests/h_lpb/reference/h.json b/tests/h_lpb/reference/h.json index cd9e7a311..849c217e5 100644 --- a/tests/h_lpb/reference/h.json +++ b/tests/h_lpb/reference/h.json @@ -17,6 +17,16 @@ "light_speed": 137.035999084, "meter2bohr": 18897261246.2577 }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, "molecule": { "cavity": { "spheres": [ @@ -48,9 +58,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -98,16 +111,18 @@ }, "reaction_operator": { "DHS-formulation": "variable", - "density_type": "total", + "density_type": 0, "dynamic_thrs": false, + "epsilon_dynamic": 78.4, "epsilon_in": 1.0, - "epsilon_out": 78.4, + "epsilon_static": 78.4, "formulation": "exponential", "ion_radius": 0.0, "ion_width": 0.2, "kain": 6, "kappa_out": 0.08703231499578493, "max_iter": 100, + "nonequilibrium": false, "poisson_prec": 0.0001, "solver_type": "Linearized_Poisson-Boltzmann" }, @@ -144,6 +159,7 @@ "prec": 0.001, "relativity": "None", "restricted": true, + "rotate": true, "screen": 12.0, "type": "sad_gto", "zeta": 0 @@ -175,7 +191,7 @@ "charge": -1, "dipole_moment": { "dip-1": { - "magnitude": 7.715572311852292e-13, + "magnitude": 7.71554028233489e-13, "r_O": [ 0.0, 0.0, @@ -211,7 +227,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.11654513076836014 + -0.11643221733121215 ], "occupation": [ 2.0 @@ -219,50 +235,50 @@ "spin": [ "p" ], - "sum_occupied": -0.23309026153672027 + "sum_occupied": -0.2328644346624243 }, "scf_energy": { - "E_ee": 1.220280348193976, + "E_ee": 1.2202803481992126, "E_eext": 0.0, - "E_el": -0.7847284165934681, - "E_en": -1.9145538948639653, - "E_kin": 0.9258603759485317, + "E_el": -0.7847246668379393, + "E_en": -1.9145538948738348, + "E_kin": 0.9258603759577118, "E_next": 0.0, "E_nn": 0.0, - "E_nuc": 0.19089592768192742, - "E_tot": -0.5938324889115407, - "E_x": -0.15252084470528926, - "E_xc": -0.4885331476131019, - "Er_el": -0.3752612535536192, - "Er_nuc": 0.19089592768192742, - "Er_tot": -0.1843653258716918 + "E_nuc": 0.19089592767798555, + "E_tot": -0.5938287391599537, + "E_x": -0.15252084470594343, + "E_xc": -0.4885293978688153, + "Er_el": -0.3752612535462702, + "Er_nuc": 0.19089592767798555, + "Er_tot": -0.18436532586828466 } }, "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 1, + "nthreads": 8, "routine": "mrchem.x", - "total_cores": 1, + "total_cores": 8, "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 1.220280348193976, + "E_ee": 1.2202803481992126, "E_eext": 0.0, - "E_el": -0.7847284165934681, - "E_en": -1.9145538948639653, - "E_kin": 0.9258603759485317, + "E_el": -0.7847246668379393, + "E_en": -1.9145538948738348, + "E_kin": 0.9258603759577118, "E_next": 0.0, "E_nn": 0.0, - "E_nuc": 0.19089592768192742, - "E_tot": -0.5938324889115407, - "E_x": -0.15252084470528926, - "E_xc": -0.4885331476131019, - "Er_el": -0.3752612535536192, - "Er_nuc": 0.19089592768192742, - "Er_tot": -0.1843653258716918 + "E_nuc": 0.19089592767798555, + "E_tot": -0.5938287391599537, + "E_x": -0.15252084470594343, + "E_xc": -0.4885293978688153, + "Er_el": -0.3752612535462702, + "Er_nuc": 0.19089592767798555, + "Er_tot": -0.18436532586828466 }, "success": true }, diff --git a/tests/h_lpb/reference/h.out b/tests/h_lpb/reference/h.out index 517379217..b501ade30 100644 --- a/tests/h_lpb/reference/h.out +++ b/tests/h_lpb/reference/h.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch unknown *** -*** Git commit hash unknown *** -*** Git commit author unknown *** -*** Git commit date unknown *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -29,8 +29,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 + OpenMP threads : 8 + Total cores : 8 --------------------------------------------------------------------------- @@ -47,13 +47,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- MRCPP version : 1.6.0-alpha - Git branch : unknown - Git commit hash : unknown - Git commit author : unknown - Git commit date : unknown + Git branch : master + Git commit hash : a7f33ddfdadd36813298 + Git commit author : gitpeterwind + Git commit date : Wed Dec 31 15:30:26 2025 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (1 threads) + Parallelization : MPI/OpenMP (8 threads) --------------------------------------------------------------------------- @@ -99,10 +99,6 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Solvation Cavity ---------------------------------------------------------------------------- - Formulation : exponential - Dielectric constant : (in) 1.000000 - : (out) 78.400000 --------------------------------------------------------------------------- N R_0 Alpha Beta Sigma Radius x y z --------------------------------------------------------------------------- @@ -111,15 +107,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== - Square of the Debye-Huckel screening parameter + Permittivity --------------------------------------------------------------------------- Formulation : exponential - Screening function value: (in) 0.000000 - : (out) 0.087032 ---------------------------------------------------------------------------- - N R_0 Sigma Radius x y z + Value inside Cavity : (in) 1.000000 + Value outside Cavity : (out) 78.400000 +=========================================================================== + + +=========================================================================== + Ion-accessible Cavity --------------------------------------------------------------------------- - 0 2.6456 0.20 -> 2.6456 0.000000 0.000000 0.000000 + Formulation : exponential + Value inside Cavity : (in) 0.000000 + Value outside Cavity : (out) 0.087032 =========================================================================== @@ -169,24 +170,24 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.925860375949 - E-N energy : (au) -1.914553894864 - Coulomb energy : (au) 1.220280348194 - Exchange energy : (au) -0.152520844705 - X-C energy : (au) -0.488533147613 + Kinetic energy : (au) 0.925860375958 + E-N energy : (au) -1.914553894874 + Coulomb energy : (au) 1.220280348199 + Exchange energy : (au) -0.152520844706 + X-C energy : (au) -0.488529397869 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Reaction energy (el) : (au) -0.375261253554 - Reaction energy (nuc) : (au) 0.190895927682 - Reaction energy (tot) : (au) -0.184365325872 + Reaction energy (el) : (au) -0.375261253546 + Reaction energy (nuc) : (au) 0.190895927678 + Reaction energy (tot) : (au) -0.184365325868 --------------------------------------------------------------------------- - Electronic energy : (au) -0.784728416593 - Nuclear energy : (au) 0.190895927682 + Electronic energy : (au) -0.784724666838 + Nuclear energy : (au) 0.190895927678 --------------------------------------------------------------------------- - Total energy : (au) -5.938324889115e-01 - : (kcal/mol) -3.726355127984e+02 - : (kJ/mol) -1.559106985549e+03 - : (eV) -1.615900522119e+01 + Total energy : (au) -5.938287391600e-01 + : (kcal/mol) -3.726331597938e+02 + : (kJ/mol) -1.559097140577e+03 + : (eV) -1.615890318525e+01 =========================================================================== @@ -195,9 +196,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.116545130768 + 0 2 p : (au) -0.116432217331 --------------------------------------------------------------------------- - Sum occupied : (au) -0.233090261537 + Sum occupied : (au) -0.232864434662 =========================================================================== @@ -226,24 +227,24 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.925860375949 - E-N energy : (au) -1.914553894864 - Coulomb energy : (au) 1.220280348194 - Exchange energy : (au) -0.152520844705 - X-C energy : (au) -0.488533147613 + Kinetic energy : (au) 0.925860375958 + E-N energy : (au) -1.914553894874 + Coulomb energy : (au) 1.220280348199 + Exchange energy : (au) -0.152520844706 + X-C energy : (au) -0.488529397869 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Reaction energy (el) : (au) -0.375261253554 - Reaction energy (nuc) : (au) 0.190895927682 - Reaction energy (tot) : (au) -0.184365325872 + Reaction energy (el) : (au) -0.375261253546 + Reaction energy (nuc) : (au) 0.190895927678 + Reaction energy (tot) : (au) -0.184365325868 --------------------------------------------------------------------------- - Electronic energy : (au) -0.784728416593 - Nuclear energy : (au) 0.190895927682 + Electronic energy : (au) -0.784724666838 + Nuclear energy : (au) 0.190895927678 --------------------------------------------------------------------------- - Total energy : (au) -5.938324889115e-01 - : (kcal/mol) -3.726355127984e+02 - : (kJ/mol) -1.559106985549e+03 - : (eV) -1.615900522119e+01 + Total energy : (au) -5.938287391600e-01 + : (kcal/mol) -3.726331597938e+02 + : (kJ/mol) -1.559097140577e+03 + : (eV) -1.615890318525e+01 =========================================================================== @@ -252,9 +253,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.116545130768 + 0 2 p : (au) -0.116432217331 --------------------------------------------------------------------------- - Sum occupied : (au) -0.233090261537 + Sum occupied : (au) -0.232864434662 =========================================================================== @@ -263,7 +264,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 0.000000 0.000000 0.000000 + Electronic vector : -0.000000 -0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- @@ -283,7 +284,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 33s *** +*** Wall time : 0h 0m 16s *** *** *** *************************************************************************** diff --git a/tests/h_pb/reference/h.json b/tests/h_pb/reference/h.json index 0ed1227a7..261583be3 100644 --- a/tests/h_pb/reference/h.json +++ b/tests/h_pb/reference/h.json @@ -17,6 +17,16 @@ "light_speed": 137.035999084, "meter2bohr": 18897261246.2577 }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, "molecule": { "cavity": { "spheres": [ @@ -48,9 +58,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -98,16 +111,18 @@ }, "reaction_operator": { "DHS-formulation": "variable", - "density_type": "total", + "density_type": 0, "dynamic_thrs": false, + "epsilon_dynamic": 78.4, "epsilon_in": 1.0, - "epsilon_out": 78.4, + "epsilon_static": 78.4, "formulation": "exponential", "ion_radius": 0.0, "ion_width": 0.2, "kain": 6, "kappa_out": 0.08703231499578493, "max_iter": 100, + "nonequilibrium": false, "poisson_prec": 0.0001, "solver_type": "Poisson-Boltzmann" }, @@ -144,6 +159,7 @@ "prec": 0.001, "relativity": "None", "restricted": true, + "rotate": true, "screen": 12.0, "type": "sad_gto", "zeta": 0 @@ -175,7 +191,7 @@ "charge": -1, "dipole_moment": { "dip-1": { - "magnitude": 7.715572311852292e-13, + "magnitude": 7.715884062192767e-13, "r_O": [ 0.0, 0.0, @@ -211,7 +227,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.1165723464459209 + -0.11645943300604367 ], "occupation": [ 2.0 @@ -219,50 +235,50 @@ "spin": [ "p" ], - "sum_occupied": -0.2331446928918418 + "sum_occupied": -0.23291886601208733 }, "scf_energy": { - "E_ee": 1.220280348193976, + "E_ee": 1.2202803481992135, "E_eext": 0.0, - "E_el": -0.7847556322707149, - "E_en": -1.9145538948639653, - "E_kin": 0.9258603759485317, + "E_el": -0.7847518825124611, + "E_en": -1.9145538948738354, + "E_kin": 0.925860375957712, "E_next": 0.0, "E_nn": 0.0, - "E_nuc": 0.19090981420562303, - "E_tot": -0.5938458180650918, - "E_x": -0.15252084470528926, - "E_xc": -0.4885331476131019, - "Er_el": -0.37528846923086595, - "Er_nuc": 0.19090981420562303, - "Er_tot": -0.18437865502524292 + "E_nuc": 0.19090981420026232, + "E_tot": -0.5938420683121988, + "E_x": -0.1525208447059436, + "E_xc": -0.48852939786881555, + "Er_el": -0.375288469220792, + "Er_nuc": 0.19090981420026232, + "Er_tot": -0.1843786550205297 } }, "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 1, + "nthreads": 8, "routine": "mrchem.x", - "total_cores": 1, + "total_cores": 8, "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 1.220280348193976, + "E_ee": 1.2202803481992135, "E_eext": 0.0, - "E_el": -0.7847556322707149, - "E_en": -1.9145538948639653, - "E_kin": 0.9258603759485317, + "E_el": -0.7847518825124611, + "E_en": -1.9145538948738354, + "E_kin": 0.925860375957712, "E_next": 0.0, "E_nn": 0.0, - "E_nuc": 0.19090981420562303, - "E_tot": -0.5938458180650918, - "E_x": -0.15252084470528926, - "E_xc": -0.4885331476131019, - "Er_el": -0.37528846923086595, - "Er_nuc": 0.19090981420562303, - "Er_tot": -0.18437865502524292 + "E_nuc": 0.19090981420026232, + "E_tot": -0.5938420683121988, + "E_x": -0.1525208447059436, + "E_xc": -0.48852939786881555, + "Er_el": -0.375288469220792, + "Er_nuc": 0.19090981420026232, + "Er_tot": -0.1843786550205297 }, "success": true }, diff --git a/tests/h_pb/reference/h.out b/tests/h_pb/reference/h.out index 0cc156321..bfd9ad1e7 100644 --- a/tests/h_pb/reference/h.out +++ b/tests/h_pb/reference/h.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch unknown *** -*** Git commit hash unknown *** -*** Git commit author unknown *** -*** Git commit date unknown *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -29,8 +29,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 + OpenMP threads : 8 + Total cores : 8 --------------------------------------------------------------------------- @@ -47,13 +47,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- MRCPP version : 1.6.0-alpha - Git branch : unknown - Git commit hash : unknown - Git commit author : unknown - Git commit date : unknown + Git branch : master + Git commit hash : a7f33ddfdadd36813298 + Git commit author : gitpeterwind + Git commit date : Wed Dec 31 15:30:26 2025 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : OpenMP (1 threads) + Parallelization : MPI/OpenMP (8 threads) --------------------------------------------------------------------------- @@ -99,10 +99,6 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Solvation Cavity ---------------------------------------------------------------------------- - Formulation : exponential - Dielectric constant : (in) 1.000000 - : (out) 78.400000 --------------------------------------------------------------------------- N R_0 Alpha Beta Sigma Radius x y z --------------------------------------------------------------------------- @@ -111,15 +107,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== - Square of the Debye-Huckel screening parameter + Permittivity --------------------------------------------------------------------------- Formulation : exponential - Screening function value: (in) 0.000000 - : (out) 0.087032 ---------------------------------------------------------------------------- - N R_0 Sigma Radius x y z + Value inside Cavity : (in) 1.000000 + Value outside Cavity : (out) 78.400000 +=========================================================================== + + +=========================================================================== + Ion-accessible Cavity --------------------------------------------------------------------------- - 0 2.6456 0.20 -> 2.6456 0.000000 0.000000 0.000000 + Formulation : exponential + Value inside Cavity : (in) 0.000000 + Value outside Cavity : (out) 0.087032 =========================================================================== @@ -169,24 +170,24 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.925860375949 - E-N energy : (au) -1.914553894864 - Coulomb energy : (au) 1.220280348194 - Exchange energy : (au) -0.152520844705 - X-C energy : (au) -0.488533147613 + Kinetic energy : (au) 0.925860375958 + E-N energy : (au) -1.914553894874 + Coulomb energy : (au) 1.220280348199 + Exchange energy : (au) -0.152520844706 + X-C energy : (au) -0.488529397869 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Reaction energy (el) : (au) -0.375288469231 - Reaction energy (nuc) : (au) 0.190909814206 - Reaction energy (tot) : (au) -0.184378655025 + Reaction energy (el) : (au) -0.375288469221 + Reaction energy (nuc) : (au) 0.190909814200 + Reaction energy (tot) : (au) -0.184378655021 --------------------------------------------------------------------------- - Electronic energy : (au) -0.784755632271 - Nuclear energy : (au) 0.190909814206 + Electronic energy : (au) -0.784751882512 + Nuclear energy : (au) 0.190909814200 --------------------------------------------------------------------------- - Total energy : (au) -5.938458180651e-01 - : (kcal/mol) -3.726438769686e+02 - : (kJ/mol) -1.559141981237e+03 - : (eV) -1.615936792593e+01 + Total energy : (au) -5.938420683122e-01 + : (kcal/mol) -3.726415239631e+02 + : (kJ/mol) -1.559132136262e+03 + : (eV) -1.615926588996e+01 =========================================================================== @@ -195,9 +196,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.116572346446 + 0 2 p : (au) -0.116459433006 --------------------------------------------------------------------------- - Sum occupied : (au) -0.233144692892 + Sum occupied : (au) -0.232918866012 =========================================================================== @@ -226,24 +227,24 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 0.925860375949 - E-N energy : (au) -1.914553894864 - Coulomb energy : (au) 1.220280348194 - Exchange energy : (au) -0.152520844705 - X-C energy : (au) -0.488533147613 + Kinetic energy : (au) 0.925860375958 + E-N energy : (au) -1.914553894874 + Coulomb energy : (au) 1.220280348199 + Exchange energy : (au) -0.152520844706 + X-C energy : (au) -0.488529397869 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Reaction energy (el) : (au) -0.375288469231 - Reaction energy (nuc) : (au) 0.190909814206 - Reaction energy (tot) : (au) -0.184378655025 + Reaction energy (el) : (au) -0.375288469221 + Reaction energy (nuc) : (au) 0.190909814200 + Reaction energy (tot) : (au) -0.184378655021 --------------------------------------------------------------------------- - Electronic energy : (au) -0.784755632271 - Nuclear energy : (au) 0.190909814206 + Electronic energy : (au) -0.784751882512 + Nuclear energy : (au) 0.190909814200 --------------------------------------------------------------------------- - Total energy : (au) -5.938458180651e-01 - : (kcal/mol) -3.726438769686e+02 - : (kJ/mol) -1.559141981237e+03 - : (eV) -1.615936792593e+01 + Total energy : (au) -5.938420683122e-01 + : (kcal/mol) -3.726415239631e+02 + : (kJ/mol) -1.559132136262e+03 + : (eV) -1.615926588996e+01 =========================================================================== @@ -252,9 +253,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.116572346446 + 0 2 p : (au) -0.116459433006 --------------------------------------------------------------------------- - Sum occupied : (au) -0.233144692892 + Sum occupied : (au) -0.232918866012 =========================================================================== @@ -263,7 +264,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 0.000000 0.000000 0.000000 + Electronic vector : -0.000000 -0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- @@ -283,7 +284,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 51s *** +*** Wall time : 0h 0m 26s *** *** *** *************************************************************************** diff --git a/tests/he_azora_scf_lda/reference/he.json b/tests/he_azora_scf_lda/reference/he.json index 9b19c6480..35c9d256f 100644 --- a/tests/he_azora_scf_lda/reference/he.json +++ b/tests/he_azora_scf_lda/reference/he.json @@ -43,10 +43,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": false, "omp_threads": -1, - "shared_memory_size": 10000 + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -180,7 +182,7 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 1.5414130052328172e-12, + "magnitude": 1.5403390400647914e-12, "r_O": [ 0.0, 0.0, @@ -216,7 +218,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.570464666039006 + -0.5704646767928188 ], "occupation": [ 2.0 @@ -224,20 +226,20 @@ "spin": [ "p" ], - "sum_occupied": -1.140929332078012 + "sum_occupied": -1.1409293535856375 }, "scf_energy": { - "E_ee": 1.9962222364216329, + "E_ee": 1.996222259046278, "E_eext": 0.0, - "E_el": -2.835003921655858, - "E_en": -6.625820552295827, - "E_kin": 2.7679525130939138, + "E_el": -2.835003957249344, + "E_en": -6.625820752383878, + "E_kin": 2.767952681624064, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.835003921655858, + "E_tot": -2.835003957249344, "E_x": 0.0, - "E_xc": -0.9733581188755775, + "E_xc": -0.9733581455358084, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -246,25 +248,25 @@ "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 8, + "nthreads": 1, "routine": "mrchem.x", - "total_cores": 8, + "total_cores": 1, "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 2.0262673615492934, + "E_ee": 2.0262669266534568, "E_eext": 0.0, - "E_el": -2.8061198579393087, - "E_en": -6.595209258134876, - "E_kin": 2.7470772638332845, + "E_el": -2.806120292160809, + "E_en": -6.5952092581348785, + "E_kin": 2.747077263833284, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.8061198579393087, + "E_tot": -2.806120292160809, "E_x": 0.0, - "E_xc": -0.9842552251870108, + "E_xc": -0.9842552245126713, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -274,94 +276,94 @@ "cycles": [ { "energy_terms": { - "E_ee": 1.973384349083191, + "E_ee": 1.973384770011602, "E_eext": 0.0, - "E_el": -2.8339954491064434, - "E_en": -6.528192694988571, - "E_kin": 2.683318941139394, + "E_el": -2.8339954872565833, + "E_en": -6.528194042879954, + "E_kin": 2.683320028053839, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.8339954491064434, + "E_tot": -2.8339954872565833, "E_x": 0.0, - "E_xc": -0.9625060443404567, + "E_xc": -0.9625062424420705, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.8339954491064434, - "energy_update": 0.027875591167134672, - "mo_residual": 0.0708364444278362, - "wall_time": 1.743911586 + "energy_total": -2.8339954872565833, + "energy_update": 0.02787519509577452, + "mo_residual": 0.07083631943807206, + "wall_time": 15.645580787 }, { "energy_terms": { - "E_ee": 1.994312226962929, + "E_ee": 1.9943122268582367, "E_eext": 0.0, - "E_el": -2.8349265026797847, - "E_en": -6.6081583679284135, - "E_kin": 2.7511471759544044, + "E_el": -2.834926534359785, + "E_en": -6.608158554734306, + "E_kin": 2.7511473471975485, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.8349265026797847, + "E_tot": -2.834926534359785, "E_x": 0.0, - "E_xc": -0.9722275376687047, + "E_xc": -0.9722275536812641, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.8349265026797847, - "energy_update": 0.0009310535733413339, - "mo_residual": 0.008304451068131975, - "wall_time": 1.454814606 + "energy_total": -2.834926534359785, + "energy_update": 0.0009310471032017986, + "mo_residual": 0.008304298927008189, + "wall_time": 12.169185136 }, { "energy_terms": { - "E_ee": 1.9954809275242602, + "E_ee": 1.9954809349707463, "E_eext": 0.0, - "E_el": -2.834996526943462, - "E_en": -6.620132609175466, - "E_kin": 2.7626021706049264, + "E_el": -2.834996567086987, + "E_en": -6.620132791598992, + "E_kin": 2.7626023275513423, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.834996526943462, + "E_tot": -2.834996567086987, "E_x": 0.0, - "E_xc": -0.9729470158971822, + "E_xc": -0.9729470380100839, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.834996526943462, - "energy_update": 7.002426367730408e-05, - "mo_residual": 0.0016099564962614482, - "wall_time": 1.523955258 + "energy_total": -2.834996567086987, + "energy_update": 7.003272720185194e-05, + "mo_residual": 0.0016099439355721679, + "wall_time": 14.203002487 }, { "energy_terms": { - "E_ee": 1.9962222364216329, + "E_ee": 1.996222259046278, "E_eext": 0.0, - "E_el": -2.835003921655858, - "E_en": -6.625820552295827, - "E_kin": 2.7679525130939138, + "E_el": -2.835003957249344, + "E_en": -6.625820752383878, + "E_kin": 2.767952681624064, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.835003921655858, + "E_tot": -2.835003957249344, "E_x": 0.0, - "E_xc": -0.9733581188755775, + "E_xc": -0.9733581455358084, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.835003921655858, - "energy_update": 7.394712395747405e-06, - "mo_residual": 0.0005919718940979519, - "wall_time": 1.566191235 + "energy_total": -2.835003957249344, + "energy_update": 7.390162357179264e-06, + "mo_residual": 0.0005919708202049992, + "wall_time": 13.559184575 } ], - "wall_time": 6.289502326 + "wall_time": 55.581986785 }, "success": true }, diff --git a/tests/he_azora_scf_lda/reference/he.out b/tests/he_azora_scf_lda/reference/he.out index 8bc4fec38..9f77af713 100644 --- a/tests/he_azora_scf_lda/reference/he.out +++ b/tests/he_azora_scf_lda/reference/he.out @@ -1,3 +1,4 @@ +WARNING: only 1 threads used per node while 16 logical cpus are accessible *************************************************************************** @@ -11,10 +12,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch azora_all_potentials *** -*** Git commit hash fdae9976706e98637414 *** -*** Git commit author moritzgubler *** -*** Git commit date Tue Oct 22 11:38:42 2024 +0200 *** +*** Git branch morestable *** +*** Git commit hash 658d63f50fcbc08c2b9e-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Dec 5 15:56:37 2025 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -29,8 +30,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 8 - Total cores : 8 + OpenMP threads : 1 + Total cores : 1 --------------------------------------------------------------------------- @@ -47,13 +48,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- MRCPP version : 1.6.0-alpha - Git branch : HEAD - Git commit hash : 720133372c9717134c5a + Git branch : ToComplex + Git commit hash : 6da082c5364f39c79f23 Git commit author : gitpeterwind - Git commit date : Thu Feb 15 13:44:31 2024 +0100 + Git commit date : Fri Dec 5 14:32:54 2025 +0100 Linear algebra : EIGEN v3.4.0 - Parallelization : MPI/OpenMP (8 threads) + Parallelization : MPI/OpenMP (1 threads) --------------------------------------------------------------------------- @@ -145,18 +146,18 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- Kinetic energy : (au) 2.747077263833 E-N energy : (au) -6.595209258135 - Coulomb energy : (au) 2.026267361549 + Coulomb energy : (au) 2.026266926653 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -0.984255225187 + X-C energy : (au) -0.984255224513 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -2.806119857939 + Electronic energy : (au) -2.806120292161 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -2.806119857939e+00 - : (kcal/mol) -1.760866796213e+03 - : (kJ/mol) -7.367466675357e+03 - : (eV) -7.635841130692e+01 + Total energy : (au) -2.806120292161e+00 + : (kcal/mol) -1.760867068691e+03 + : (kJ/mol) -7.367467815405e+03 + : (eV) -7.635842312269e+01 =========================================================================== @@ -165,9 +166,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.542683110301 + 0 2 p : (au) -0.542683544756 --------------------------------------------------------------------------- - Sum occupied : (au) -1.085366220603 + Sum occupied : (au) -1.085367089513 =========================================================================== @@ -201,11 +202,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Iter MO residual Total energy Update --------------------------------------------------------------------------- - 0 1.000000e+00 -2.806119857939 -2.806120e+00 - 1 7.083644e-02 -2.833995449106 -2.787559e-02 - 2 8.304451e-03 -2.834926502680 -9.310536e-04 - 3 1.609956e-03 -2.834996526943 -7.002426e-05 - 4 5.919719e-04 -2.835003921656 -7.394712e-06 + 0 1.000000e+00 -2.806120292161 -2.806120e+00 + 1 7.083632e-02 -2.833995487257 -2.787520e-02 + 2 8.304299e-03 -2.834926534360 -9.310471e-04 + 3 1.609944e-03 -2.834996567087 -7.003273e-05 + 4 5.919708e-04 -2.835003957249 -7.390162e-06 --------------------------------------------------------------------------- SCF converged in 4 iterations! =========================================================================== @@ -236,20 +237,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 2.767952513094 - E-N energy : (au) -6.625820552296 - Coulomb energy : (au) 1.996222236422 + Kinetic energy : (au) 2.767952681624 + E-N energy : (au) -6.625820752384 + Coulomb energy : (au) 1.996222259046 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -0.973358118876 + X-C energy : (au) -0.973358145536 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -2.835003921656 + Electronic energy : (au) -2.835003957249 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -2.835003921656e+00 - : (kcal/mol) -1.778991819845e+03 - : (kJ/mol) -7.443301774231e+03 - : (eV) -7.714438672107e+01 + Total energy : (au) -2.835003957249e+00 + : (kcal/mol) -1.778991842180e+03 + : (kJ/mol) -7.443301867682e+03 + : (eV) -7.714438768962e+01 =========================================================================== @@ -258,9 +259,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.570464666039 + 0 2 p : (au) -0.570464676793 --------------------------------------------------------------------------- - Sum occupied : (au) -1.140929332078 + Sum occupied : (au) -1.140929353586 =========================================================================== @@ -289,7 +290,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 7s *** +*** Wall time : 0h 1m 6s *** *** *** *************************************************************************** diff --git a/tests/he_zora_scf_lda/reference/he.json b/tests/he_zora_scf_lda/reference/he.json index 34a1bdcc3..4e9c1067d 100644 --- a/tests/he_zora_scf_lda/reference/he.json +++ b/tests/he_zora_scf_lda/reference/he.json @@ -1,21 +1,38 @@ { "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, "molecule": { - "cavity_coords": [ - { - "center": [ - 0.0, - 0.0, - 0.0 - ], - "radius": 0.49 - } - ], - "cavity_width": 0.2, "charge": 0, "coords": [ { "atom": "he", + "r_rms": 3.5849373401e-05, "xyz": [ 0.0, 0.0, @@ -26,9 +43,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 6, @@ -47,7 +67,8 @@ "min_scale": -4 }, "printer": { - "file_name": "he.inp", + "file_name": "he", + "print_constants": false, "print_level": 0, "print_mpi": false, "print_prec": 6, @@ -68,6 +89,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.0001, "shared_memory": false, "smooth_prec": 0.0001 @@ -86,17 +108,16 @@ } }, "zora_operator": { - "derivative": "abgv_00", + "azora_potential_path": "none", "include_coulomb": true, "include_nuclear": true, "include_xc": true, - "light_speed": -1.0, - "proj_prec": 0.0001, - "shared_memory": false, - "zora_name": "V_nuc + J + V_xc" + "isAZORA": false } }, "initial_guess": { + "environment": "None", + "external_field": "None", "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", @@ -111,7 +132,9 @@ "localize": false, "method": "DFT (SVWN5)", "prec": 0.001, + "relativity": "ZORA (V_nuc + J + V_xc)", "restricted": true, + "rotate": true, "screen": 12.0, "type": "sad_gto", "zeta": 0 @@ -131,21 +154,19 @@ }, "scf_solver": { "checkpoint": false, - "derivative": "abgv_55", "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", "file_chk": "checkpoint/phi_scf", "final_prec": 0.0001, "helmholtz_prec": -1.0, "kain": 3, - "light_speed": -1.0, "localize": false, "max_iter": 10, "method": "DFT (SVWN5)", "orbital_thrs": 0.001, - "proj_prec": 0.0001, + "relativity": "ZORA (V_nuc + J + V_xc)", "rotation": 0, - "shared_memory": false, - "smooth_prec": 0.0001, "start_prec": 0.0001 } }, @@ -162,7 +183,7 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 1.6485316545052976e-12, + "magnitude": 1.5435370807602124e-12, "r_O": [ 0.0, 0.0, @@ -198,7 +219,7 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -0.5704630326974147 + -0.5704630254535772 ], "occupation": [ 2.0 @@ -206,20 +227,20 @@ "spin": [ "p" ], - "sum_occupied": -1.1409260653948294 + "sum_occupied": -1.1409260509071544 }, "scf_energy": { - "E_ee": 1.996217846379536, + "E_ee": 1.9962178627025922, "E_eext": 0.0, - "E_el": -2.834996716647101, - "E_en": -6.625775882596239, - "E_kin": 2.7679180339641842, + "E_el": -2.8349967166336976, + "E_en": -6.625775903885603, + "E_kin": 2.767918044893753, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.834996716647101, + "E_tot": -2.8349967166336976, "E_x": 0.0, - "E_xc": -0.9733567143945823, + "E_xc": -0.9733567203444402, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -227,26 +248,26 @@ }, "provenance": { "creator": "MRChem", - "mpi_processes": 1, + "mpi_processes": 8, "nthreads": 1, "routine": "mrchem.x", - "total_cores": 1, - "version": "1.1.0-alpha" + "total_cores": 8, + "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 2.0262335299416043, + "E_ee": 2.0262337891225704, "E_eext": 0.0, - "E_el": -2.8061556823630203, - "E_en": -6.595208378004834, - "E_kin": 2.747074273083615, + "E_el": -2.8061556850168863, + "E_en": -6.595209265565196, + "E_kin": 2.747075016932942, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.8061556823630203, + "E_tot": -2.8061556850168863, "E_x": 0.0, - "E_xc": -0.9842551073834055, + "E_xc": -0.9842552255072023, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -256,94 +277,94 @@ "cycles": [ { "energy_terms": { - "E_ee": 1.973402830937237, + "E_ee": 1.973402825209186, "E_eext": 0.0, - "E_el": -2.833987278675155, - "E_en": -6.5281606096464255, - "E_kin": 2.683284608278111, + "E_el": -2.8339872806807227, + "E_en": -6.528160666118268, + "E_kin": 2.6832846678354096, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.833987278675155, + "E_tot": -2.8339872806807227, "E_x": 0.0, - "E_xc": -0.9625141082440773, + "E_xc": -0.9625141076070505, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.833987278675155, - "energy_update": 0.02783159631213472, - "mo_residual": 0.07082703377051887, - "wall_time": 10.783067583 + "energy_total": -2.8339872806807227, + "energy_update": 0.027831595663836417, + "mo_residual": 0.07082707165511012, + "wall_time": 25.286994353 }, { "energy_terms": { - "E_ee": 1.994301431073986, + "E_ee": 1.9943014561987753, "E_eext": 0.0, - "E_el": -2.8349193363867737, - "E_en": -6.608076215251544, - "E_kin": 2.7510784490365836, + "E_el": -2.8349193365435843, + "E_en": -6.6080762883143045, + "E_kin": 2.751078507381548, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.8349193363867737, + "E_tot": -2.8349193365435843, "E_x": 0.0, - "E_xc": -0.9722230012457991, + "E_xc": -0.9722230118096029, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.8349193363867737, - "energy_update": 0.0009320577116187501, - "mo_residual": 0.008294011635193504, - "wall_time": 9.604656912 + "energy_total": -2.8349193365435843, + "energy_update": 0.0009320558628616027, + "mo_residual": 0.008294028846964608, + "wall_time": 22.687251791 }, { "energy_terms": { - "E_ee": 1.9954753078793337, + "E_ee": 1.9954753252385564, "E_eext": 0.0, - "E_el": -2.834989319138095, - "E_en": -6.6200765764483585, - "E_kin": 2.76255683132616, + "E_el": -2.8349893191303606, + "E_en": -6.620076612363121, + "E_kin": 2.7625568566075143, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.834989319138095, + "E_tot": -2.8349893191303606, "E_x": 0.0, - "E_xc": -0.9729448818952299, + "E_xc": -0.9729448886133103, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.834989319138095, - "energy_update": 6.998275132108489e-05, - "mo_residual": 0.0016104607155005331, - "wall_time": 9.85382956 + "energy_total": -2.8349893191303606, + "energy_update": 6.998258677626268e-05, + "mo_residual": 0.001610457648997719, + "wall_time": 27.107631487 }, { "energy_terms": { - "E_ee": 1.996217846379536, + "E_ee": 1.9962178627025922, "E_eext": 0.0, - "E_el": -2.834996716647101, - "E_en": -6.625775882596239, - "E_kin": 2.7679180339641842, + "E_el": -2.8349967166336976, + "E_en": -6.625775903885603, + "E_kin": 2.767918044893753, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -2.834996716647101, + "E_tot": -2.8349967166336976, "E_x": 0.0, - "E_xc": -0.9733567143945823, + "E_xc": -0.9733567203444402, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -2.834996716647101, - "energy_update": 7.397509006246139e-06, - "mo_residual": 0.0005931108170873957, - "wall_time": 10.029399296 + "energy_total": -2.8349967166336976, + "energy_update": 7.397503337003286e-06, + "mo_residual": 0.0005931080703999114, + "wall_time": 25.035084187 } ], - "wall_time": 40.274688957 + "wall_time": 100.122892066 }, "success": true }, diff --git a/tests/he_zora_scf_lda/reference/he.out b/tests/he_zora_scf_lda/reference/he.out index 143e3df7f..7e8ac49f8 100644 --- a/tests/he_zora_scf_lda/reference/he.out +++ b/tests/he_zora_scf_lda/reference/he.out @@ -9,12 +9,12 @@ *** | | | | _ <| |___| | | | __/ | | | | | *** *** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** *** *** -*** VERSION 1.1.0-alpha *** +*** VERSION 1.2.0-alpha *** *** *** -*** Git branch new-zora *** -*** Git commit hash d8027a9cb4fcf9009be8 *** -*** Git commit author Stig Rune Jensen *** -*** Git commit date Fri Feb 4 19:52:01 2022 +0100 *** +*** Git branch morestable *** +*** Git commit hash 658d63f50fcbc08c2b9e-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Dec 5 15:56:37 2025 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -28,9 +28,9 @@ --------------------------------------------------------------------------- - MPI processes : (no bank) 1 + MPI processes : (2 bank) 8 OpenMP threads : 1 - Total cores : 1 + Total cores : 8 --------------------------------------------------------------------------- @@ -46,14 +46,14 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- - MRCPP version : 1.4.0-alpha - Git branch : HEAD - Git commit hash : 2797a7a18efb69942a6e - Git commit author : Stig Rune Jensen - Git commit date : Fri Mar 12 12:48:07 2021 +0100 + MRCPP version : 1.6.0-alpha + Git branch : ToComplex + Git commit hash : 6da082c5364f39c79f23 + Git commit author : gitpeterwind + Git commit date : Fri Dec 5 14:32:54 2025 +0100 - Linear algebra : EIGEN v3.3.7 - Parallelization : NONE + Linear algebra : EIGEN v3.4.0 + Parallelization : MPI/OpenMP (1 threads) --------------------------------------------------------------------------- @@ -62,7 +62,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== MultiResolution Analysis --------------------------------------------------------------------------- - polynomial order : 5 + polynomial order : 6 polynomial type : Interpolating --------------------------------------------------------------------------- total boxes : 8 @@ -100,7 +100,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *************************************************************************** *** *** -*** Computing Ground State Wavefunction *** +*** Computing Initial Guess Wavefunction *** *** *** *************************************************************************** @@ -109,10 +109,10 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s Calculation : Compute initial orbitals Method : Diagonalize SAD Hamiltonian Precision : 1.00000e-03 + Screening : 1.20000e+01 StdDev Restricted : True Functional : LDA (SVWN5) - AO basis : Hydrogenic orbitals - Zeta quality : 2 + AO basis : 3-21G ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -125,13 +125,16 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Norm --------------------------------------------------------------------------- - 0 2 p : 9.999999282691e-01 + 0 2 p : 9.999999998814e-01 =========================================================================== ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Compute initial energy Method : DFT (SVWN5) + Relativity : ZORA (V_nuc + J + V_xc) + Environment : None + External fields : None Precision : 1.00000e-03 Localization : Off ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -140,26 +143,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 3.107455613261 - E-N energy : (au) -6.952589569339 - Coulomb energy : (au) 2.049353329590 + Kinetic energy : (au) 2.747075016933 + E-N energy : (au) -6.595209265565 + Coulomb energy : (au) 2.026233789123 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -1.005075636694 - Ext. field (el) : (au) 0.000000000000 ---------------------------------------------------------------------------- + X-C energy : (au) -0.984255225507 N-N energy : (au) 0.000000000000 - Ext. field (nuc) : (au) 0.000000000000 - Tot. Reac. Energy : (au) 0.000000000000 - El. Reac. Energy : (au) 0.000000000000 - Nuc. Reac. Energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -2.800856263182 + Electronic energy : (au) -2.806155685017 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -2.800856263182e+00 - : (kcal/mol) -1.757563826455e+03 - : (kJ/mol) -7.353647054660e+03 - : (eV) -7.621517824716e+01 + Total energy : (au) -2.806155685017e+00 + : (kcal/mol) -1.760889278044e+03 + : (kJ/mol) -7.367560739336e+03 + : (eV) -7.635938621137e+01 =========================================================================== @@ -168,38 +165,49 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.532035385623 + 0 2 p : (au) -0.542717810109 --------------------------------------------------------------------------- - Sum occupied : (au) -1.064070771245 + Sum occupied : (au) -1.085435620219 =========================================================================== + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Optimize ground state orbitals Method : DFT (SVWN5) + Relativity : ZORA (V_nuc + J + V_xc) + Environment : None + External fields : None Checkpointing : Off Max iterations : 10 KAIN solver : 3 Localization : Off Diagonalization : First two iterations - Start precision : 1.00000e-03 - Final precision : 1.00000e-03 + Start precision : 1.00000e-04 + Final precision : 1.00000e-04 Helmholtz precision : Dynamic Energy threshold : Off - Orbital threshold : 1.00000e-02 - ZORA potential : Off + Orbital threshold : 1.00000e-03 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ =========================================================================== Iter MO residual Total energy Update --------------------------------------------------------------------------- - 0 1.000000e+00 -2.800856263182 -2.800856e+00 - 1 9.358319e-02 -2.833273814143 -3.241755e-02 - 2 1.745653e-02 -2.834130062592 -8.562484e-04 - 3 1.733167e-03 -2.834180138057 -5.007546e-05 + 0 1.000000e+00 -2.806155685017 -2.806156e+00 + 1 7.082707e-02 -2.833987280681 -2.783160e-02 + 2 8.294029e-03 -2.834919336544 -9.320559e-04 + 3 1.610458e-03 -2.834989319130 -6.998259e-05 + 4 5.931081e-04 -2.834996716634 -7.397503e-06 --------------------------------------------------------------------------- - SCF converged in 3 iterations! + SCF converged in 4 iterations! =========================================================================== @@ -228,26 +236,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 2.772944343530 - E-N energy : (au) -6.629907467035 - Coulomb energy : (au) 1.996361327086 + Kinetic energy : (au) 2.767918044894 + E-N energy : (au) -6.625775903886 + Coulomb energy : (au) 1.996217862703 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -0.973578341638 - Ext. field (el) : (au) 0.000000000000 ---------------------------------------------------------------------------- + X-C energy : (au) -0.973356720344 N-N energy : (au) 0.000000000000 - Ext. field (nuc) : (au) 0.000000000000 - Tot. Reac. Energy : (au) 0.000000000000 - El. Reac. Energy : (au) 0.000000000000 - Nuc. Reac. Energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -2.834180138057 + Electronic energy : (au) -2.834996716634 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -2.834180138057e+00 - : (kcal/mol) -1.778474873482e+03 - : (kJ/mol) -7.441138875480e+03 - : (eV) -7.712196703773e+01 + Total energy : (au) -2.834996716634e+00 + : (kcal/mol) -1.778987298625e+03 + : (kJ/mol) -7.443282857448e+03 + : (eV) -7.714419066243e+01 =========================================================================== @@ -256,9 +258,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -0.570019510292 + 0 2 p : (au) -0.570463025454 --------------------------------------------------------------------------- - Sum occupied : (au) -1.140039020583 + Sum occupied : (au) -1.140926050907 =========================================================================== @@ -267,15 +269,15 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : -0.000000 -0.000000 -0.000000 + Electronic vector : -0.000000 0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- - Nuclear vector : 0.000000 0.000000 0.000000 + Nuclear vector : -0.000000 -0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 --------------------------------------------------------------------------- - Total vector : 0.000000 0.000000 0.000000 + Total vector : -0.000000 -0.000000 -0.000000 Magnitude : (au) 0.000000 : (Debye) 0.000000 =========================================================================== @@ -287,7 +289,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 8s *** +*** Wall time : 0h 1m 59s *** *** *** *************************************************************************** diff --git a/tests/hf_grad_blyp_surface_force/reference/hf.json b/tests/hf_grad_blyp_surface_force/reference/hf.json index 41fbc0d86..75c4c0ca8 100644 --- a/tests/hf_grad_blyp_surface_force/reference/hf.json +++ b/tests/hf_grad_blyp_surface_force/reference/hf.json @@ -52,10 +52,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, "omp_threads": -1, - "shared_memory_size": 10000 + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 5, @@ -176,21 +178,21 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 1.7198919865413433, + "magnitude": 1.7221215392650762, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - -0.8972071878281191, - -0.2841157968815553, - 1.4395575436366013 + -0.9019116827083877, + -0.2839116808561375, + 1.4393234765223148 ], "vector_el": [ - 22.58513690634613, - 4.622957673378089, - -6.451440874865561 + 22.58043241146586, + 4.623161789403507, + -6.451674941979848 ], "vector_nuc": [ -23.48234409417425, @@ -202,32 +204,32 @@ "geometric_derivative": { "geom-1": { "electronic": [ - 0.1260519015989603, - 0.06708480199000838, - -0.24292966533479632, - 0.30253765872409094, - 0.1843025436999091, - -0.6277289984934219 + 1.6532776569377892, + 0.3757674168998582, + -2.216592410169954, + -1.1582249269432312, + -0.36469192559138636, + 1.8626849130642202 ], - "electronic_norm": 0.7739150037080911, + "electronic_norm": 3.568177453924848, "nuclear": [ - 0.0, - 0.0, - 0.0, - 0.0, - 0.0, - 0.0 + -1.5689195606619417, + -0.49421531749272585, + 2.5173387449218514, + 1.5689195606619417, + 0.49421531749272585, + -2.5173387449218514 ], - "nuclear_norm": 0.0, + "nuclear_norm": 4.252705427032731, "total": [ - 0.1260519015989603, - 0.06708480199000838, - -0.24292966533479632, - 0.30253765872409094, - 0.1843025436999091, - -0.6277289984934219 + 0.08435809627584745, + -0.11844790059286764, + 0.3007463347518975, + 0.4106946337187105, + 0.1295233919013395, + -0.6546538318576312 ], - "total_norm": 0.7739150037080911 + "total_norm": 0.8518289630023722 } }, "geometry": [ @@ -251,11 +253,11 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -16.18899571748805, - 3.1970606960540455, - 4.744873499611058, - 4.767570443715087, - 4.768191193836112 + -16.21323466166366, + 3.1746775122428486, + 4.716871768419812, + 4.744585816662692, + 4.746150175332183 ], "occupation": [ 2.0, @@ -271,20 +273,20 @@ "p", "p" ], - "sum_occupied": 2.5774002314565028 + "sum_occupied": 2.338101221987749 }, "scf_energy": { - "E_ee": 94.6510436080992, + "E_ee": 94.53286145148407, "E_eext": 0.0, - "E_el": -87.33167063235598, - "E_en": -329.7709134337061, - "E_kin": 163.8699575241591, + "E_el": -87.44739484329772, + "E_en": -329.77092215183575, + "E_kin": 163.8699592752634, "E_next": 0.0, "E_nn": 5.2023121410189415, "E_nuc": 5.2023121410189415, - "E_tot": -82.12935849133704, + "E_tot": -82.24508270227878, "E_x": 0.0, - "E_xc": -16.081758330908208, + "E_xc": -16.079293418209435, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -301,17 +303,17 @@ "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 94.6510436080992, + "E_ee": 94.53286145148407, "E_eext": 0.0, - "E_el": -87.33167063235598, - "E_en": -329.7709134337061, - "E_kin": 163.8699575241591, + "E_el": -87.44739484329772, + "E_en": -329.77092215183575, + "E_kin": 163.8699592752634, "E_next": 0.0, "E_nn": 5.2023121410189415, "E_nuc": 5.2023121410189415, - "E_tot": -82.12935849133704, + "E_tot": -82.24508270227878, "E_x": 0.0, - "E_xc": -16.081758330908208, + "E_xc": -16.079293418209435, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 diff --git a/tests/hf_grad_blyp_surface_force/reference/hf.out b/tests/hf_grad_blyp_surface_force/reference/hf.out index 5d933f101..83e5be79b 100644 --- a/tests/hf_grad_blyp_surface_force/reference/hf.out +++ b/tests/hf_grad_blyp_surface_force/reference/hf.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch surface_forces *** -*** Git commit hash 1dca98fa8c1278b6baef *** -*** Git commit author moritzgubler *** -*** Git commit date Mon Aug 12 12:32:28 2024 +0200 *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5-dirty *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -47,10 +47,10 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- MRCPP version : 1.6.0-alpha - Git branch : HEAD - Git commit hash : 720133372c9717134c5a + Git branch : master + Git commit hash : a7f33ddfdadd36813298 Git commit author : gitpeterwind - Git commit date : Thu Feb 15 13:44:31 2024 +0100 + Git commit date : Wed Dec 31 15:30:26 2025 +0100 Linear algebra : EIGEN v3.4.0 Parallelization : MPI/OpenMP (8 threads) @@ -125,11 +125,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Norm --------------------------------------------------------------------------- - 0 2 p : 9.996812789590e-01 - 1 2 p : 9.998694293756e-01 - 2 2 p : 9.999998231017e-01 - 3 2 p : 9.999999836389e-01 - 4 2 p : 9.999998001090e-01 + 0 2 p : 9.996812773367e-01 + 1 2 p : 9.998694316146e-01 + 2 2 p : 9.999998245519e-01 + 3 2 p : 9.999999821918e-01 + 4 2 p : 9.999998001013e-01 =========================================================================== @@ -147,20 +147,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 163.869957524159 - E-N energy : (au) -329.770913433706 - Coulomb energy : (au) 94.651043608099 + Kinetic energy : (au) 163.869959275263 + E-N energy : (au) -329.770922151836 + Coulomb energy : (au) 94.532861451484 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -16.081758330908 + X-C energy : (au) -16.079293418209 N-N energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Electronic energy : (au) -87.331670632356 + Electronic energy : (au) -87.447394843298 Nuclear energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Total energy : (au) -8.212935849134e+01 - : (kcal/mol) -5.153695055204e+04 - : (kJ/mol) -2.156306011097e+05 - : (eV) -2.234853696043e+03 + Total energy : (au) -8.224508270228e+01 + : (kcal/mol) -5.160956859078e+04 + : (kJ/mol) -2.159344349838e+05 + : (eV) -2.238002712245e+03 =========================================================================== @@ -169,13 +169,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -16.188995717488 - 1 2 p : (au) 3.197060696054 - 2 2 p : (au) 4.744873499611 - 3 2 p : (au) 4.767570443715 - 4 2 p : (au) 4.768191193836 + 0 2 p : (au) -16.213234661664 + 1 2 p : (au) 3.174677512243 + 2 2 p : (au) 4.716871768420 + 3 2 p : (au) 4.744585816663 + 4 2 p : (au) 4.746150175332 --------------------------------------------------------------------------- - Sum occupied : (au) 2.577400231457 + Sum occupied : (au) 2.338101221988 =========================================================================== @@ -205,20 +205,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 163.869957524159 - E-N energy : (au) -329.770913433706 - Coulomb energy : (au) 94.651043608099 + Kinetic energy : (au) 163.869959275263 + E-N energy : (au) -329.770922151836 + Coulomb energy : (au) 94.532861451484 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -16.081758330908 + X-C energy : (au) -16.079293418209 N-N energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Electronic energy : (au) -87.331670632356 + Electronic energy : (au) -87.447394843298 Nuclear energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Total energy : (au) -8.212935849134e+01 - : (kcal/mol) -5.153695055204e+04 - : (kJ/mol) -2.156306011097e+05 - : (eV) -2.234853696043e+03 + Total energy : (au) -8.224508270228e+01 + : (kcal/mol) -5.160956859078e+04 + : (kJ/mol) -2.159344349838e+05 + : (eV) -2.238002712245e+03 =========================================================================== @@ -227,13 +227,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -16.188995717488 - 1 2 p : (au) 3.197060696054 - 2 2 p : (au) 4.744873499611 - 3 2 p : (au) 4.767570443715 - 4 2 p : (au) 4.768191193836 + 0 2 p : (au) -16.213234661664 + 1 2 p : (au) 3.174677512243 + 2 2 p : (au) 4.716871768420 + 3 2 p : (au) 4.744585816663 + 4 2 p : (au) 4.746150175332 --------------------------------------------------------------------------- - Sum occupied : (au) 2.577400231457 + Sum occupied : (au) 2.338101221988 =========================================================================== @@ -242,36 +242,36 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 22.585137 4.622958 -6.451441 - Magnitude : (au) 23.939115 - : (Debye) 60.847162 + Electronic vector : 22.580432 4.623162 -6.451675 + Magnitude : (au) 23.934779 + : (Debye) 60.836141 --------------------------------------------------------------------------- Nuclear vector : -23.482344 -4.907073 7.890998 Magnitude : (au) 25.254063 : (Debye) 64.189426 --------------------------------------------------------------------------- - Total vector : -0.897207 -0.284116 1.439558 - Magnitude : (au) 1.719892 - : (Debye) 4.371529 + Total vector : -0.901912 -0.283912 1.439323 + Magnitude : (au) 1.722122 + : (Debye) 4.377196 =========================================================================== =========================================================================== Geometric Derivative (geom-1) --------------------------------------------------------------------------- - Total : 0.126052 0.067085 -0.242930 - : 0.302538 0.184303 -0.627729 - Norm : (au) 0.773915 + Total : 0.084358 -0.118448 0.300746 + : 0.410695 0.129523 -0.654654 + Norm : (au) 0.851829 --------------------------------------------------------------------------- - Nuclear : 0.000000 0.000000 0.000000 - : 0.000000 0.000000 0.000000 - Norm : (au) 0.000000 + Nuclear : -1.568920 -0.494215 2.517339 + : 1.568920 0.494215 -2.517339 + Norm : (au) 4.252705 --------------------------------------------------------------------------- - Electronic : 0.126052 0.067085 -0.242930 - : 0.302538 0.184303 -0.627729 - Norm : (au) 0.773915 + Electronic : 1.653278 0.375767 -2.216592 + : -1.158225 -0.364692 1.862685 + Norm : (au) 3.568177 --------------------------------------------------------------------------- - Est. var. of force error: (au) 4.0925e-01 + Est. var. of force error: (au) 2.4848e-01 =========================================================================== @@ -281,7 +281,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 2s *** +*** Wall time : 0h 0m 5s *** *** *** *************************************************************************** diff --git a/tests/hf_grad_blyp_surface_force/test b/tests/hf_grad_blyp_surface_force/test index 9ccec52d7..1e1102c54 100755 --- a/tests/hf_grad_blyp_surface_force/test +++ b/tests/hf_grad_blyp_surface_force/test @@ -30,10 +30,10 @@ filters = { E_EN: rel_tolerance(1.0e-6), E_EE: rel_tolerance(1.0e-6), E_X: rel_tolerance(1.0e-6), - E_XC: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-5), E_EEXT: rel_tolerance(1.0e-6), E_NEXT: rel_tolerance(1.0e-6), - E_EL: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-5), GEOMETRIC_DERIVATIVE(1, "total"): rel_tolerance(1.0e-6), } @@ -46,7 +46,7 @@ passed, message = compare_values( nuc_grad, psi4_nuc_grad, "MRChem vs. Psi4 nuclear component of the molecular gradient", - rtol=1.0e-6, + rtol=1.0e-5, atol=1.0e-6, ) sys.stdout.write(f"{message}\n") diff --git a/tests/hf_grad_lda/reference/hf.json b/tests/hf_grad_lda/reference/hf.json index fdeb22cf3..8aa5f3800 100644 --- a/tests/hf_grad_lda/reference/hf.json +++ b/tests/hf_grad_lda/reference/hf.json @@ -1,29 +1,38 @@ { "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, "molecule": { - "cavity_coords": [ - { - "center": [ - -4.266952779405394, - -0.8735732321267697, - 1.2175068299888478 - ], - "radius": 1.0771438910366888 - }, - { - "center": [ - -5.9726240875689705, - -1.4108658430663887, - 3.9542643909246906 - ], - "radius": 1.4928836384543585 - } - ], - "cavity_width": 0.37794522492515403, "charge": 0, "coords": [ { "atom": "f", + "r_rms": 5.2927138943e-05, "xyz": [ -2.25797417086055, -0.462275046496363, @@ -32,6 +41,7 @@ }, { "atom": "h", + "r_rms": 2.6569547399e-05, "xyz": [ -3.1605765564318227, -0.7465980517921813, @@ -42,9 +52,12 @@ "multiplicity": 1 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 5, @@ -63,7 +76,8 @@ "min_scale": -6 }, "printer": { - "file_name": "hf.inp", + "file_name": "hf", + "print_constants": false, "print_level": 0, "print_mpi": false, "print_prec": 6, @@ -84,6 +98,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -103,6 +118,11 @@ } }, "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", "file_basis": "initial_guess/mrchem.bas", "file_chk": "checkpoint/phi_scf", "file_gto_a": "initial_guess/mrchem.moa", @@ -114,7 +134,10 @@ "localize": false, "method": "DFT (SVWN5)", "prec": 0.001, + "relativity": "None", "restricted": true, + "rotate": true, + "screen": 12.0, "type": "core", "zeta": 2 }, @@ -132,9 +155,12 @@ }, "geometric_derivative": { "geom-1": { + "method": "hellmann_feynman", "operator": "h_nuc_grad", "precision": 0.001, - "smooth_prec": 0.001 + "radius_factor": 0.5, + "smoothing": 0.001, + "surface_integral_precision": "medium" } } } @@ -152,21 +178,21 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 1.719904025547463, + "magnitude": 1.7219479033703244, "r_O": [ 0.0, 0.0, 0.0 ], "vector": [ - -0.8972280913620452, - -0.28411660698606145, - 1.4395587389196445 + -0.9015659298160905, + -0.2839123450008989, + 1.4393322189377944 ], "vector_el": [ - 22.585116002812203, - 4.622956863273583, - -6.451439679582518 + 22.580778164358158, + 4.623161125258745, + -6.451666199564368 ], "vector_nuc": [ -23.48234409417425, @@ -178,14 +204,14 @@ "geometric_derivative": { "geom-1": { "electronic": [ - 0.18841208365699463, - -2.0754989710159437, - -0.30224686528652456, - -1.7451139820795545, - -0.550106829049456, - 2.8002194690324362 + 0.1863272214569662, + -2.0736204713910387, + -0.3053163269935532, + -1.7450455279494643, + -0.5500063792533387, + 2.799966783449037 ], - "electronic_norm": 3.9526975179105786, + "electronic_norm": 3.95162531784207, "nuclear": [ -1.5689195606619417, -0.49421531749272585, @@ -196,14 +222,14 @@ ], "nuclear_norm": 4.252705427032731, "total": [ - -1.380507477004947, - -2.5697142885086697, - 2.215091879635327, - -0.17619442141761277, - -0.05589151155673011, - 0.28288072411058485 + -1.3825923392049755, + -2.5678357888837646, + 2.2120224179282983, + -0.1761259672875226, + -0.05579106176061288, + 0.28262803852718577 ], - "total_norm": 3.678322211706672 + "total_norm": 3.6759212450221255 } }, "geometry": [ @@ -227,11 +253,11 @@ "multiplicity": 1, "orbital_energies": { "energy": [ - -15.989315407026629, - 3.235637551573358, - 4.7527923878469505, - 4.77560198567038, - 4.776109835111442 + -16.01355030038233, + 3.2134701293828147, + 4.725066783692581, + 4.752620184375478, + 4.754258424175422 ], "occupation": [ 2.0, @@ -247,20 +273,20 @@ "p", "p" ], - "sum_occupied": 3.1016527063510058 + "sum_occupied": 2.8637304424879293 }, "scf_energy": { - "E_ee": 94.65104330071759, + "E_ee": 94.53286145149308, "E_eext": 0.0, - "E_el": -86.5736125221208, - "E_en": -329.77091312936926, - "E_kin": 163.86995613659036, + "E_el": -86.68753340640556, + "E_en": -329.7709221518356, + "E_kin": 163.86995927526334, "E_next": 0.0, "E_nn": 5.2023121410189415, "E_nuc": 5.2023121410189415, - "E_tot": -81.37130038110186, + "E_tot": -81.48522126538663, "E_x": 0.0, - "E_xc": -15.323698830059485, + "E_xc": -15.3194319813264, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -269,25 +295,25 @@ "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 1, + "nthreads": 8, "routine": "mrchem.x", - "total_cores": 1, - "version": "1.1.0-alpha" + "total_cores": 8, + "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { - "E_ee": 94.65104330071759, + "E_ee": 94.53286145149308, "E_eext": 0.0, - "E_el": -86.5736125221208, - "E_en": -329.77091312936926, - "E_kin": 163.86995613659036, + "E_el": -86.68753340640556, + "E_en": -329.7709221518356, + "E_kin": 163.86995927526334, "E_next": 0.0, "E_nn": 5.2023121410189415, "E_nuc": 5.2023121410189415, - "E_tot": -81.37130038110186, + "E_tot": -81.48522126538663, "E_x": 0.0, - "E_xc": -15.323698830059485, + "E_xc": -15.3194319813264, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 diff --git a/tests/hf_grad_lda/reference/hf.out b/tests/hf_grad_lda/reference/hf.out index 0a1579beb..a881573c0 100644 --- a/tests/hf_grad_lda/reference/hf.out +++ b/tests/hf_grad_lda/reference/hf.out @@ -9,12 +9,12 @@ *** | | | | _ <| |___| | | | __/ | | | | | *** *** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** *** *** -*** VERSION 1.1.0-alpha *** +*** VERSION 1.2.0-alpha *** *** *** -*** Git branch fastDFT *** -*** Git commit hash c370a0efe99d190cef5a *** -*** Git commit author Stig Rune Jensen *** -*** Git commit date Wed Mar 17 16:27:03 2021 +0100 *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5 *** +*** Git commit author gitpeterwind *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -29,8 +29,8 @@ --------------------------------------------------------------------------- MPI processes : (no bank) 1 - OpenMP threads : 1 - Total cores : 1 + OpenMP threads : 8 + Total cores : 8 --------------------------------------------------------------------------- @@ -46,14 +46,14 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- - MRCPP version : 1.4.0-alpha - Git branch : HEAD - Git commit hash : 2797a7a18efb69942a6e - Git commit author : Stig Rune Jensen - Git commit date : Fri Mar 12 12:48:07 2021 +0100 + MRCPP version : 1.6.0-alpha + Git branch : master + Git commit hash : a7f33ddfdadd36813298 + Git commit author : gitpeterwind + Git commit date : Wed Dec 31 15:30:26 2025 +0100 - Linear algebra : EIGEN v3.3.7 - Parallelization : OpenMP (1 threads) + Linear algebra : EIGEN v3.4.0 + Parallelization : MPI/OpenMP (8 threads) --------------------------------------------------------------------------- @@ -101,7 +101,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *************************************************************************** *** *** -*** Computing Ground State Wavefunction *** +*** Computing Initial Guess Wavefunction *** *** *** *************************************************************************** @@ -125,17 +125,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Norm --------------------------------------------------------------------------- - 0 2 p : 9.996812789819e-01 - 1 2 p : 9.998694302239e-01 - 2 2 p : 9.999998228187e-01 - 3 2 p : 9.999999839230e-01 - 4 2 p : 9.999998001061e-01 + 0 2 p : 9.996812773367e-01 + 1 2 p : 9.998694316146e-01 + 2 2 p : 9.999998245519e-01 + 3 2 p : 9.999999821918e-01 + 4 2 p : 9.999998001013e-01 =========================================================================== ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Calculation : Compute initial energy Method : DFT (SVWN5) + Relativity : None + Environment : None + External fields : None Precision : 1.00000e-03 Localization : Off ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -144,26 +147,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (initial) --------------------------------------------------------------------------- - Kinetic energy : (au) 163.869956136590 - E-N energy : (au) -329.770913129369 - Coulomb energy : (au) 94.651043300718 + Kinetic energy : (au) 163.869959275263 + E-N energy : (au) -329.770922151836 + Coulomb energy : (au) 94.532861451493 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -15.323698830059 - Ext. field (el) : (au) 0.000000000000 ---------------------------------------------------------------------------- + X-C energy : (au) -15.319431981326 N-N energy : (au) 5.202312141019 - Ext. field (nuc) : (au) 0.000000000000 - Tot. Reac. Energy : (au) 0.000000000000 - El. Reac. Energy : (au) 0.000000000000 - Nuc. Reac. Energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -86.573612522121 + Electronic energy : (au) -86.687533406406 Nuclear energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Total energy : (au) -8.137130038110e+01 - : (kcal/mol) -5.106126149398e+04 - : (kJ/mol) -2.136403182295e+05 - : (eV) -2.214225786689e+03 + Total energy : (au) -8.148522126539e+01 + : (kcal/mol) -5.113274834015e+04 + : (kJ/mol) -2.139394190552e+05 + : (eV) -2.217325829192e+03 =========================================================================== @@ -172,13 +169,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -15.989315407027 - 1 2 p : (au) 3.235637551573 - 2 2 p : (au) 4.752792387847 - 3 2 p : (au) 4.775601985670 - 4 2 p : (au) 4.776109835111 + 0 2 p : (au) -16.013550300382 + 1 2 p : (au) 3.213470129383 + 2 2 p : (au) 4.725066783693 + 3 2 p : (au) 4.752620184375 + 4 2 p : (au) 4.754258424175 --------------------------------------------------------------------------- - Sum occupied : (au) 3.101652706351 + Sum occupied : (au) 2.863730442488 =========================================================================== @@ -208,26 +205,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 163.869956136590 - E-N energy : (au) -329.770913129369 - Coulomb energy : (au) 94.651043300718 + Kinetic energy : (au) 163.869959275263 + E-N energy : (au) -329.770922151836 + Coulomb energy : (au) 94.532861451493 Exchange energy : (au) 0.000000000000 - X-C energy : (au) -15.323698830059 - Ext. field (el) : (au) 0.000000000000 ---------------------------------------------------------------------------- + X-C energy : (au) -15.319431981326 N-N energy : (au) 5.202312141019 - Ext. field (nuc) : (au) 0.000000000000 - Tot. Reac. Energy : (au) 0.000000000000 - El. Reac. Energy : (au) 0.000000000000 - Nuc. Reac. Energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -86.573612522121 + Electronic energy : (au) -86.687533406406 Nuclear energy : (au) 5.202312141019 --------------------------------------------------------------------------- - Total energy : (au) -8.137130038110e+01 - : (kcal/mol) -5.106126149398e+04 - : (kJ/mol) -2.136403182295e+05 - : (eV) -2.214225786689e+03 + Total energy : (au) -8.148522126539e+01 + : (kcal/mol) -5.113274834015e+04 + : (kJ/mol) -2.139394190552e+05 + : (eV) -2.217325829192e+03 =========================================================================== @@ -236,13 +227,13 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 2 p : (au) -15.989315407027 - 1 2 p : (au) 3.235637551573 - 2 2 p : (au) 4.752792387847 - 3 2 p : (au) 4.775601985670 - 4 2 p : (au) 4.776109835111 + 0 2 p : (au) -16.013550300382 + 1 2 p : (au) 3.213470129383 + 2 2 p : (au) 4.725066783693 + 3 2 p : (au) 4.752620184375 + 4 2 p : (au) 4.754258424175 --------------------------------------------------------------------------- - Sum occupied : (au) 3.101652706351 + Sum occupied : (au) 2.863730442488 =========================================================================== @@ -251,34 +242,36 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- r_O : 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- - Electronic vector : 22.585116 4.622957 -6.451440 - Magnitude : (au) 23.939095 - : (Debye) 60.847104 + Electronic vector : 22.580778 4.623161 -6.451666 + Magnitude : (au) 23.935103 + : (Debye) 60.836964 --------------------------------------------------------------------------- Nuclear vector : -23.482344 -4.907073 7.890998 Magnitude : (au) 25.254063 - : (Debye) 64.189420 + : (Debye) 64.189426 --------------------------------------------------------------------------- - Total vector : -0.897228 -0.284117 1.439559 - Magnitude : (au) 1.719904 - : (Debye) 4.371560 + Total vector : -0.901566 -0.283912 1.439332 + Magnitude : (au) 1.721948 + : (Debye) 4.376755 =========================================================================== =========================================================================== Geometric Derivative (geom-1) --------------------------------------------------------------------------- - Total : -1.380507 -2.569714 2.215092 - : -0.176194 -0.055892 0.282881 - Norm : (au) 3.678322 + Total : -1.382592 -2.567836 2.212022 + : -0.176126 -0.055791 0.282628 + Norm : (au) 3.675921 --------------------------------------------------------------------------- Nuclear : -1.568920 -0.494215 2.517339 : 1.568920 0.494215 -2.517339 Norm : (au) 4.252705 --------------------------------------------------------------------------- - Electronic : 0.188412 -2.075499 -0.302247 - : -1.745114 -0.550107 2.800219 - Norm : (au) 3.952698 + Electronic : 0.186327 -2.073620 -0.305316 + : -1.745046 -0.550006 2.799967 + Norm : (au) 3.951625 +--------------------------------------------------------------------------- + Est. var. of force error: (au) 1.6092e+00 =========================================================================== @@ -288,7 +281,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 6s *** +*** Wall time : 0h 0m 2s *** *** *** *************************************************************************** diff --git a/tests/hf_grad_lda/test b/tests/hf_grad_lda/test index 5a3659b7a..985f42544 100755 --- a/tests/hf_grad_lda/test +++ b/tests/hf_grad_lda/test @@ -30,7 +30,7 @@ filters = { E_EN: rel_tolerance(1.0e-6), E_EE: rel_tolerance(1.0e-6), E_X: rel_tolerance(1.0e-6), - E_XC: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(5.0e-6), E_EEXT: rel_tolerance(1.0e-6), E_NEXT: rel_tolerance(1.0e-6), E_EL: rel_tolerance(1.0e-6), diff --git a/tests/li2h_imom_res/CMakeLists.txt b/tests/li2h_imom_res/CMakeLists.txt new file mode 100644 index 000000000..d17e1afeb --- /dev/null +++ b/tests/li2h_imom_res/CMakeLists.txt @@ -0,0 +1,11 @@ +if(ENABLE_MPI) + set(_li2h_imom_res_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +add_integration_test( + NAME "Li2H_imom_res" + LABELS "mrchem;li2h_imom_res;Li2H_imom_res;dft;gga;energy" + COST 100 + LAUNCH_AGENT ${_li2h_imom_res_launcher} + INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess + ) diff --git a/tests/li2h_imom_res/initial_guess/.gitignore b/tests/li2h_imom_res/initial_guess/.gitignore new file mode 100644 index 000000000..86d0cb272 --- /dev/null +++ b/tests/li2h_imom_res/initial_guess/.gitignore @@ -0,0 +1,4 @@ +# Ignore everything in this directory +* +# Except this file +!.gitignore \ No newline at end of file diff --git a/tests/li2h_imom_res/li2h_exc_restricted.inp b/tests/li2h_imom_res/li2h_exc_restricted.inp new file mode 100644 index 000000000..a73d53eea --- /dev/null +++ b/tests/li2h_imom_res/li2h_exc_restricted.inp @@ -0,0 +1,37 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { + charge = 1 +$coords +Li -5.46737452 2.65708721 0.38412463 +Li 2.48697407 1.97066310 -0.29143356 +H -0.09374931 -1.62164958 -3.76992803 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) + restricted = true +} + +OrbitalOccupancies { + occupancies = "1 1 0" +} + +SCF { + run = true + max_iter = 3 + guess_type = mw # Type of initial guess: none, mw, gto + deltascf_method = IMOM +} + +Printer { + print_level = 2 +} \ No newline at end of file diff --git a/tests/li2h_imom_res/li2h_gs_restricted.inp b/tests/li2h_imom_res/li2h_gs_restricted.inp new file mode 100644 index 000000000..58b403219 --- /dev/null +++ b/tests/li2h_imom_res/li2h_gs_restricted.inp @@ -0,0 +1,29 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { + charge = 1 +$coords +Li -5.46737452 2.65708721 0.38412463 +Li 2.48697407 1.97066310 -0.29143356 +H -0.09374931 -1.62164958 -3.76992803 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) + restricted = true +} + +SCF { + localize = true + run = false + write_orbitals = true + path_orbitals = initial_guess +} \ No newline at end of file diff --git a/tests/li2h_imom_res/reference/li2h_exc_restricted.json b/tests/li2h_imom_res/reference/li2h_exc_restricted.json new file mode 100644 index 000000000..81f5b8814 --- /dev/null +++ b/tests/li2h_imom_res/reference/li2h_exc_restricted.json @@ -0,0 +1,413 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "li2h_exc_restricted", + "print_constants": false, + "print_level": 2, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": false + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": true, + "rotate": true, + "screen": 12.0, + "type": "mw", + "zeta": 0 + }, + "occupancies": [ + { + "occupancy": [ + 1.0, + 0.0 + ], + "orbital": 1 + } + ], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "scf_solver": { + "checkpoint": false, + "deltascf_method": "IMOM", + "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", + "file_chk": "checkpoint/phi_scf", + "final_prec": 0.001, + "helmholtz_prec": -1.0, + "kain": 5, + "localize": false, + "max_iter": 3, + "method": "DFT (PBE)", + "orbital_thrs": 0.01, + "relativity": "None", + "rotation": 0, + "start_prec": 0.001 + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -1.3956707147894085, + 2.047468923584971, + -0.2119882646732089 + ], + "charge": 1, + "dipole_moment": { + "dip-1": { + "magnitude": null, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + null, + null, + null + ], + "vector_el": [ + null, + null, + null + ], + "vector_nuc": [ + null, + null, + null + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "symbol": "Li", + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "symbol": "H", + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -3.563723332493093, + -2.235807794822304, + -0.4561339325936016 + ], + "occupation": [ + 1.0, + 2.0, + 2.0 + ], + "spin": [ + "p", + "p", + "p" + ], + "sum_occupied": -8.947606787324904 + }, + "orbital_positions": [ + [ + -5.4669875327115856, + 2.6572370286694893, + 0.38426651006842205 + ], + [ + 2.486469713648414, + 1.9733339398839091, + -0.2888626841734506 + ], + [ + -0.40482044265395545, + -0.487465650902554, + -2.6678331218444127 + ] + ], + "scf_energy": { + "E_ee": 6.282854261226046, + "E_eext": 0.0, + "E_el": -14.449027944134535, + "E_en": -29.896295230364696, + "E_kin": 11.986531313858759, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.418926096075666, + "E_x": 0.0, + "E_xc": -2.822118288854644, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 6.3580064086922965, + "E_eext": 0.0, + "E_el": -14.195807399030066, + "E_en": -29.009480366301172, + "E_kin": 11.337557055362547, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.165705550971197, + "E_x": 0.0, + "E_xc": -2.88189049678374, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "scf_solver": { + "converged": false, + "cycles": [ + { + "energy_terms": { + "E_ee": 6.133831768933662, + "E_eext": 0.0, + "E_el": -14.334572840039261, + "E_en": -28.923522173626584, + "E_kin": 11.213756379582014, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.304470991980391, + "E_x": 0.0, + "E_xc": -2.758638814928352, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.304470991980391, + "energy_update": 0.13876544100919475, + "mo_residual": 0.283152957404104, + "wall_time": 2.137750606 + }, + { + "energy_terms": { + "E_ee": 6.252565558746273, + "E_eext": 0.0, + "E_el": -14.407791626061748, + "E_en": -29.602032295339257, + "E_kin": 11.752204994954836, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.377689778002878, + "E_x": 0.0, + "E_xc": -2.810529884423602, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.377689778002878, + "energy_update": 0.07321878602248688, + "mo_residual": 0.12048200807348931, + "wall_time": 1.721541146 + }, + { + "energy_terms": { + "E_ee": 6.282854261226046, + "E_eext": 0.0, + "E_el": -14.449027944134535, + "E_en": -29.896295230364696, + "E_kin": 11.986531313858759, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.418926096075666, + "E_x": 0.0, + "E_xc": -2.822118288854644, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.418926096075666, + "energy_update": 0.04123631807278727, + "mo_residual": 0.11731089069154371, + "wall_time": 1.736227063 + } + ], + "wall_time": 5.596663497 + }, + "success": false + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": false + } +} diff --git a/tests/li2h_imom_res/reference/li2h_exc_restricted.out b/tests/li2h_imom_res/reference/li2h_exc_restricted.out new file mode 100644 index 000000000..b4faeccdb --- /dev/null +++ b/tests/li2h_imom_res/reference/li2h_exc_restricted.out @@ -0,0 +1,924 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Projecting nuclear potential (point-like HFYGB) +--------------------------------------------------------------------------- + N Atom Charge Precision Smoothing +--------------------------------------------------------------------------- + 0 Li 3.000000e+00 1.000000e-03 2.615939e-03 + 1 Li 3.000000e+00 1.000000e-03 2.615939e-03 + 2 H 1.000000e+00 1.000000e-03 1.632412e-02 +--------------------------------------------------------------------------- + Local potential 808 nds 10.65 MB 0.04 sec + Allreduce potential 808 nds 10.65 MB 3.69 ms +--------------------------------------------------------------------------- + Wall time: 4.84242e-02 sec +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +Warning: guess_orbitals(), line 424: Occupancies for alpha and beta orbitals are added together for restricted calculations +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project MW molecular orbitals + Precision : 1.00000e-03 + Restricted : True + MO file : initial_guess/phi_p_scf +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + MW Initial Guess +--------------------------------------------------------------------------- + n Norm Nodes Size Time +--------------------------------------------------------------------------- + 0 9.999993e-01 192 nds 2.53 MB 0.27 sec + 1 9.999984e-01 120 nds 1.58 MB 0.17 sec + 2 1.000000e+00 304 nds 4.01 MB 0.41 sec +--------------------------------------------------------------------------- + Wall time: 8.59418e-01 sec +=========================================================================== + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 2.500 + Beta electrons : 2.500 + Total electrons : 5.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2.00 p : 9.999993053882e-01 + 1 1.00 p : 9.999984096632e-01 + 2 2.00 p : 9.999999999633e-01 +--------------------------------------------------------------------------- + Total MO nodes : 616 + Total MO memory : (MB) 8.12 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 184 nds 2.43 MB 0.14 sec + XC operator 440 nds 5.80 MB 0.29 sec +--------------------------------------------------------------------------- + Wall time: 4.31352e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 1304 nds 17.19 MB 0.02 sec + 1360 nds 17.93 MB 0.02 sec + 1216 nds 16.03 MB 0.02 sec + 968 nds 12.76 MB 0.05 sec +--------------------------------------------------------------------------- + Wall time: 1.07149e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 856 nds 11.29 MB 0.02 sec + Trace J(rho) 704 nds 9.28 MB 0.01 sec +--------------------------------------------------------------------------- + Wall time: 7.94598e-02 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 9.44588e-04 + Computing Lowdin matrix (sec) 2.35740e-05 + Diagonalizing matrix (sec) 4.15700e-06 + Rotating orbitals (sec) 6.49614e-03 +--------------------------------------------------------------------------- + Wall time: 7.50317e-03 sec +=========================================================================== + + +=========================================================================== + Computing orbital energies +--------------------------------------------------------------------------- + Diagonalize Fock matrix (sec) 4.76900e-06 +--------------------------------------------------------------------------- + Wall time: 1.38460e-05 sec +=========================================================================== + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 11.337557055363 + E-N energy : (au) -29.009480366301 + Coulomb energy : (au) 6.358006408692 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.881890496784 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -14.195807399030 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.216570555097e+01 + : (kcal/mol) -7.634095491896e+03 + : (kJ/mol) -3.194105553809e+04 + : (eV) -3.310457127024e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2.00 p : (au) -3.637894518145 + 1 1.00 p : (au) -2.250748090725 + 2 2.00 p : (au) -0.249205858669 +--------------------------------------------------------------------------- + Sum occupied : (au) -10.024948844352 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize ground state orbitals + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Checkpointing : Off + Max iterations : 3 + KAIN solver : 5 + Localization : Off + Diagonalization : First two iterations + Start precision : 1.00000e-03 + Final precision : 1.00000e-03 + Helmholtz precision : Dynamic + Energy threshold : Off + Orbital threshold : 1.00000e-02 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +########################################################################### + SCF cycle 1 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 208 nds 2.74 MB 0.16 sec + XC operator 440 nds 5.80 MB 0.28 sec +--------------------------------------------------------------------------- + Wall time: 4.48066e-01 sec +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 7.61526e-03 + Computing potential term (sec) 5.06848e-02 + Adding contributions (sec) 4.42208e-03 +--------------------------------------------------------------------------- + Wall time: 6.31842e-02 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 7.723779e-01 320 nds 4.22 MB 0.24 sec + 1 1.281905e+00 384 nds 5.06 MB 0.25 sec + 2 1.283825e+00 408 nds 5.38 MB 0.33 sec +--------------------------------------------------------------------------- + Wall time: 8.24202e-01 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.79783e-03 + Computing Lowdin matrix (sec) 1.46770e-05 + Rotating orbitals (sec) 9.32010e-03 +--------------------------------------------------------------------------- + Wall time: 1.11757e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 6.97976e-03 +--------------------------------------------------------------------------- + Orbital sizes 608 nds 8.02 MB 0.00 ms + Update sizes 712 nds 9.39 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 7.04994e-03 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.465990 2.657249 0.384288 + 1 2.00 : 2.486579 1.971578 -0.290553 + 2 2.00 : 0.151399 -0.918368 -3.088164 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.10327e-03 + Computing Lowdin matrix (sec) 1.40970e-05 + Rotating orbitals (sec) 6.66708e-03 +--------------------------------------------------------------------------- + Wall time: 7.81573e-03 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 192 nds 2.53 MB 0.15 sec + XC operator 488 nds 6.43 MB 0.33 sec +--------------------------------------------------------------------------- + Wall time: 4.77382e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 1480 nds 19.51 MB 0.02 sec + 1440 nds 18.98 MB 0.02 sec + 1408 nds 18.56 MB 0.02 sec + 1056 nds 13.92 MB 0.05 sec +--------------------------------------------------------------------------- + Wall time: 1.11434e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 928 nds 12.23 MB 0.02 sec + Trace J(rho) 720 nds 9.49 MB 0.01 sec +--------------------------------------------------------------------------- + Wall time: 8.90020e-02 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.03864e-03 + Computing Lowdin matrix (sec) 1.51480e-05 + Diagonalizing matrix (sec) 4.08800e-06 + Rotating orbitals (sec) 6.27524e-03 +--------------------------------------------------------------------------- + Wall time: 7.37625e-03 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 p 144 -3.605932543003 1.073838e-01 0 + 1 p 216 -2.285610462015 6.494458e-02 0 + 2 p 296 -0.393951581045 2.538238e-01 0 +--------------------------------------------------------------------------- + Total residual 2.831530e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 11.213756379582 -1.238007e-01 1 + N-E energy -28.923522173627 8.595819e-02 1 + Coulomb energy 6.133831768934 -2.241746e-01 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.758638814928 1.232517e-01 1 +--------------------------------------------------------------------------- + Electronic energy -14.334572840039 -1.387654e-01 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.304470991980 -1.387654e-01 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 0.83 + Maximum memory process (GB) 0.83 + Minimum memory process (GB) 0.83 + Average memory process (GB) 0.83 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 2.13775e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 2 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 5.10113e-03 + Computing potential term (sec) 4.46927e-02 + Adding contributions (sec) 3.47173e-03 +--------------------------------------------------------------------------- + Wall time: 5.37678e-02 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 1.006261e+00 368 nds 4.85 MB 0.26 sec + 1 9.740830e-01 360 nds 4.75 MB 0.24 sec + 2 1.001405e+00 408 nds 5.38 MB 0.34 sec +--------------------------------------------------------------------------- + Wall time: 8.46165e-01 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.85465e-03 + Computing Lowdin matrix (sec) 1.52990e-05 + Rotating orbitals (sec) 7.74376e-03 +--------------------------------------------------------------------------- + Wall time: 9.65699e-03 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 4.67116e-03 +--------------------------------------------------------------------------- + Orbital sizes 656 nds 8.65 MB 0.00 ms + Update sizes 672 nds 8.86 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 4.71217e-03 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466695 2.657283 0.384314 + 1 2.00 : 2.486422 1.973398 -0.288788 + 2 2.00 : -0.107112 -0.719737 -2.893819 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.05313e-03 + Computing Lowdin matrix (sec) 1.49380e-05 + Rotating orbitals (sec) 6.71092e-03 +--------------------------------------------------------------------------- + Wall time: 7.81021e-03 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 192 nds 2.53 MB 0.16 sec + XC operator 488 nds 6.43 MB 0.34 sec +--------------------------------------------------------------------------- + Wall time: 4.96597e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 1520 nds 20.04 MB 0.02 sec + 1440 nds 18.98 MB 0.02 sec + 1408 nds 18.56 MB 0.02 sec + 1112 nds 14.66 MB 0.05 sec +--------------------------------------------------------------------------- + Wall time: 1.17829e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 944 nds 12.45 MB 0.02 sec + Trace J(rho) 736 nds 9.70 MB 0.01 sec +--------------------------------------------------------------------------- + Wall time: 9.08046e-02 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.02085e-03 + Computing Lowdin matrix (sec) 1.37060e-05 + Diagonalizing matrix (sec) 3.91700e-06 + Rotating orbitals (sec) 6.59901e-03 +--------------------------------------------------------------------------- + Wall time: 7.66597e-03 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 p 144 -3.592450853113 1.422079e-02 0 + 1 p 216 -2.249288337015 3.235282e-02 0 + 2 p 320 -0.421215919297 1.151824e-01 0 +--------------------------------------------------------------------------- + Total residual 1.204820e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 11.752204994955 5.384486e-01 1 + N-E energy -29.602032295339 -6.785101e-01 1 + Coulomb energy 6.252565558746 1.187338e-01 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.810529884424 -5.189107e-02 1 +--------------------------------------------------------------------------- + Electronic energy -14.407791626062 -7.321879e-02 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.377689778003 -7.321879e-02 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 0.84 + Maximum memory process (GB) 0.84 + Minimum memory process (GB) 0.84 + Average memory process (GB) 0.84 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 1.72154e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 3 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 5.24475e-03 + Computing potential term (sec) 4.67679e-02 + Adding contributions (sec) 3.63021e-03 +--------------------------------------------------------------------------- + Wall time: 5.61606e-02 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 1.002723e+00 360 nds 4.75 MB 0.26 sec + 1 9.889672e-01 360 nds 4.75 MB 0.26 sec + 2 1.005196e+00 432 nds 5.70 MB 0.33 sec +--------------------------------------------------------------------------- + Wall time: 8.46048e-01 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.88706e-03 + Computing Lowdin matrix (sec) 1.50880e-05 + Rotating orbitals (sec) 7.80741e-03 +--------------------------------------------------------------------------- + Wall time: 9.75196e-03 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 4.76438e-03 +--------------------------------------------------------------------------- + Orbital sizes 680 nds 8.96 MB 0.00 ms + Update sizes 688 nds 9.07 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 4.80668e-03 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466971 2.657235 0.384281 + 1 2.00 : 2.486461 1.973327 -0.288862 + 2 2.00 : -0.404849 -0.487446 -2.667815 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.08417e-03 + Computing Lowdin matrix (sec) 2.07690e-05 + Rotating orbitals (sec) 6.84579e-03 +--------------------------------------------------------------------------- + Wall time: 7.98225e-03 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.17 sec + XC operator 496 nds 6.54 MB 0.35 sec +--------------------------------------------------------------------------- + Wall time: 5.14064e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 1568 nds 20.67 MB 0.02 sec + 1472 nds 19.41 MB 0.02 sec + 1440 nds 18.98 MB 0.02 sec + 1136 nds 14.98 MB 0.05 sec +--------------------------------------------------------------------------- + Wall time: 1.16230e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 968 nds 12.76 MB 0.02 sec + Trace J(rho) 752 nds 9.91 MB 0.02 sec +--------------------------------------------------------------------------- + Wall time: 9.23021e-02 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 p 144 -3.563358676830 1.099816e-02 0 + 1 p 224 -2.235807482143 1.221714e-02 0 + 2 p 320 -0.456498900936 1.161535e-01 0 +--------------------------------------------------------------------------- + Total residual 1.173109e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 11.986531313859 2.343263e-01 1 + N-E energy -29.896295230365 -2.942629e-01 1 + Coulomb energy 6.282854261226 3.028870e-02 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.822118288855 -1.158840e-02 1 +--------------------------------------------------------------------------- + Electronic energy -14.449027944135 -4.123632e-02 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.418926096076 -4.123632e-02 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 0.85 + Maximum memory process (GB) 0.85 + Minimum memory process (GB) 0.85 + Average memory process (GB) 0.85 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 1.73623e+00 sec +########################################################################### + + + + + +=========================================================================== + Iter MO residual Total energy Update +--------------------------------------------------------------------------- + 0 1.732051e+00 -12.165705550971 -1.216571e+01 + 1 2.831530e-01 -12.304470991980 -1.387654e-01 + 2 1.204820e-01 -12.377689778003 -7.321879e-02 + 3 1.173109e-01 -12.418926096076 -4.123632e-02 +--------------------------------------------------------------------------- + SCF did NOT converge!!! +=========================================================================== + + +=========================================================================== + Computing orbital energies +--------------------------------------------------------------------------- + Diagonalize Fock matrix (sec) 1.18120e-05 +--------------------------------------------------------------------------- + Wall time: 2.01080e-05 sec +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 11.986531313859 + E-N energy : (au) -29.896295230365 + Coulomb energy : (au) 6.282854261226 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.822118288855 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -14.449027944135 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.241892609608e+01 + : (kcal/mol) -7.792993782976e+03 + : (kJ/mol) -3.260588598797e+04 + : (eV) -3.379361947607e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 p : (au) -3.563723332493 + 1 2.00 p : (au) -2.235807794822 + 2 2.00 p : (au) -0.456133932594 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.947606787325 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466988 2.657237 0.384267 + 1 2.00 : 2.486470 1.973334 -0.288863 + 2 2.00 : -0.404820 -0.487466 -2.667833 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +--------------------------------------------------------------------------- + Nuclear vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +--------------------------------------------------------------------------- + Total vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 7s *** +*** *** +*************************************************************************** + + diff --git a/tests/li2h_imom_res/reference/li2h_gs_restricted.json b/tests/li2h_imom_res/reference/li2h_gs_restricted.json new file mode 100644 index 000000000..345a571ed --- /dev/null +++ b/tests/li2h_imom_res/reference/li2h_gs_restricted.json @@ -0,0 +1,320 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "li2h_gs_restricted", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": false + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": true, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": true, + "rotate": true, + "screen": 12.0, + "type": "sad_gto", + "zeta": 0 + }, + "occupancies": [], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "write_orbitals": { + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf" + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -1.3956707147894085, + 2.047468923584971, + -0.2119882646732089 + ], + "charge": 1, + "dipole_moment": { + "dip-1": { + "magnitude": 7.321422162709967, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + -3.0925364265011908, + 5.725582817815907, + 3.355166513262077 + ], + "vector_el": [ + 5.94241423349855, + -6.536018532183233, + 6.847021333261731 + ], + "vector_nuc": [ + -9.03495065999974, + 12.26160134999914, + -3.491854819999654 + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "symbol": "Li", + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "symbol": "H", + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -2.1959294604192343, + -2.124625644013421, + -0.12170854058883701 + ], + "occupation": [ + 2.0, + 2.0, + 2.0 + ], + "spin": [ + "p", + "p", + "p" + ], + "sum_occupied": -8.884527290042984 + }, + "orbital_positions": [ + [ + 2.4864905423389425, + 1.970711662849991, + -0.2913985275375943 + ], + [ + -5.466822305029968, + 2.6569887890149455, + 0.3840553004930588 + ], + [ + 0.009124645941753254, + -1.3596911857733205, + -3.51616743958633 + ] + ], + "scf_energy": { + "E_ee": 9.309181135743575, + "E_eext": 0.0, + "E_el": -17.11837901584034, + "E_en": -37.44168522639955, + "E_kin": 14.863434453693756, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -15.08827716778147, + "E_x": 0.0, + "E_xc": -3.8493093788781203, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 9.309181135743575, + "E_eext": 0.0, + "E_el": -17.11837901584034, + "E_en": -37.44168522639955, + "E_kin": 14.863434453693756, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -15.08827716778147, + "E_x": 0.0, + "E_xc": -3.8493093788781203, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/li2h_imom_res/reference/li2h_gs_restricted.out b/tests/li2h_imom_res/reference/li2h_gs_restricted.out new file mode 100644 index 000000000..4a6ad01de --- /dev/null +++ b/tests/li2h_imom_res/reference/li2h_gs_restricted.out @@ -0,0 +1,277 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Diagonalize SAD Hamiltonian + Precision : 1.00000e-03 + Screening : 1.20000e+01 StdDev + Restricted : True + Functional : LDA (SVWN5) + AO basis : 3-21G +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 3.000 + Beta electrons : 3.000 + Total electrons : 6.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2.00 p : 9.999990116503e-01 + 1 2.00 p : 9.999939289963e-01 + 2 2.00 p : 9.999998285482e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : On +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 14.863434453694 + E-N energy : (au) -37.441685226400 + Coulomb energy : (au) 9.309181135744 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -3.849309378878 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -17.118379015840 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.508827716778e+01 + : (kcal/mol) -9.468036870072e+03 + : (kJ/mol) -3.961426626438e+04 + : (eV) -4.105729377990e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2.00 p : (au) -2.195929460419 + 1 2.00 p : (au) -2.124625644013 + 2 2.00 p : (au) -0.121708540589 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.884527290043 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 14.863434453694 + E-N energy : (au) -37.441685226400 + Coulomb energy : (au) 9.309181135744 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -3.849309378878 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -17.118379015840 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.508827716778e+01 + : (kcal/mol) -9.468036870072e+03 + : (kJ/mol) -3.961426626438e+04 + : (eV) -4.105729377990e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2.00 p : (au) -2.195929460419 + 1 2.00 p : (au) -2.124625644013 + 2 2.00 p : (au) -0.121708540589 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.884527290043 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 2.00 : 2.486491 1.970712 -0.291399 + 1 2.00 : -5.466822 2.656989 0.384055 + 2 2.00 : 0.009125 -1.359691 -3.516167 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : 5.942414 -6.536019 6.847021 + Magnitude : (au) 11.176472 + : (Debye) 28.407758 +--------------------------------------------------------------------------- + Nuclear vector : -9.034951 12.261601 -3.491855 + Magnitude : (au) 15.625948 + : (Debye) 39.717198 +--------------------------------------------------------------------------- + Total vector : -3.092536 5.725583 3.355167 + Magnitude : (au) 7.321422 + : (Debye) 18.609199 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 22s *** +*** *** +*************************************************************************** + + diff --git a/tests/li2h_imom_res/test b/tests/li2h_imom_res/test new file mode 100755 index 000000000..d93075e01 --- /dev/null +++ b/tests/li2h_imom_res/test @@ -0,0 +1,26 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +sys.path.append(str(Path(__file__).resolve().parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +filters = { + SUM_OCCUPIED: rel_tolerance(1.0e-6), + E_KIN: rel_tolerance(1.0e-6), + E_EN: rel_tolerance(1.0e-6), + E_EE: rel_tolerance(1.0e-6), + E_X: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-6), + E_EEXT: rel_tolerance(1.0e-6), + E_NEXT: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-6), +} + +ierr = run(options, input_file="li2h_gs_restricted", filters=filters) +ierr = run(options, input_file="li2h_exc_restricted", filters=filters) +sys.exit(ierr) diff --git a/tests/li2h_imom_unres/CMakeLists.txt b/tests/li2h_imom_unres/CMakeLists.txt new file mode 100644 index 000000000..259a12257 --- /dev/null +++ b/tests/li2h_imom_unres/CMakeLists.txt @@ -0,0 +1,11 @@ +if(ENABLE_MPI) + set(_li2h_imom_unres_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +add_integration_test( + NAME "Li2H_imom_unres" + LABELS "mrchem;li2h_imom_unres;Li2H_imom_unres;dft;gga;energy" + COST 100 + LAUNCH_AGENT ${_li2h_imom_unres_launcher} + INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess + ) diff --git a/tests/li2h_imom_unres/initial_guess/.gitignore b/tests/li2h_imom_unres/initial_guess/.gitignore new file mode 100644 index 000000000..86d0cb272 --- /dev/null +++ b/tests/li2h_imom_unres/initial_guess/.gitignore @@ -0,0 +1,4 @@ +# Ignore everything in this directory +* +# Except this file +!.gitignore \ No newline at end of file diff --git a/tests/li2h_imom_unres/li2h_exc_unrestricted.inp b/tests/li2h_imom_unres/li2h_exc_unrestricted.inp new file mode 100644 index 000000000..1b6e61f06 --- /dev/null +++ b/tests/li2h_imom_unres/li2h_exc_unrestricted.inp @@ -0,0 +1,37 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { + charge = 1 +$coords +Li -5.46737452 2.65708721 0.38412463 +Li 2.48697407 1.97066310 -0.29143356 +H -0.09374931 -1.62164958 -3.76992803 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) + restricted = false +} + +OrbitalOccupancies { + occupancies = "1 1 0" +} + +SCF { + run = true + max_iter = 5 + guess_type = mw # Type of initial guess: none, mw, gto + deltascf_method = IMOM +} + +Printer { + print_level = 2 +} \ No newline at end of file diff --git a/tests/li2h_imom_unres/li2h_gs_unrestricted.inp b/tests/li2h_imom_unres/li2h_gs_unrestricted.inp new file mode 100644 index 000000000..c85cb8dd8 --- /dev/null +++ b/tests/li2h_imom_unres/li2h_gs_unrestricted.inp @@ -0,0 +1,29 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { + charge = 1 +$coords +Li -5.46737452 2.65708721 0.38412463 +Li 2.48697407 1.97066310 -0.29143356 +H -0.09374931 -1.62164958 -3.76992803 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) + restricted = false +} + +SCF { + localize = true + run = false + write_orbitals = true + path_orbitals = initial_guess +} \ No newline at end of file diff --git a/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.json b/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.json new file mode 100644 index 000000000..ccbc5b9e0 --- /dev/null +++ b/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.json @@ -0,0 +1,481 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "li2h_exc_unrestricted", + "print_constants": false, + "print_level": 2, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": true + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": false, + "rotate": true, + "screen": 12.0, + "type": "mw", + "zeta": 0 + }, + "occupancies": [ + { + "occupancy": [ + 1.0, + 0.0 + ], + "orbital": 1 + } + ], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "scf_solver": { + "checkpoint": false, + "deltascf_method": "IMOM", + "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", + "file_chk": "checkpoint/phi_scf", + "final_prec": 0.001, + "helmholtz_prec": -1.0, + "kain": 5, + "localize": false, + "max_iter": 5, + "method": "DFT (PBE)", + "orbital_thrs": 0.01, + "relativity": "None", + "rotation": 0, + "start_prec": 0.001 + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -1.3956707147894085, + 2.047468923584971, + -0.2119882646732089 + ], + "charge": 1, + "dipole_moment": { + "dip-1": { + "magnitude": null, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + null, + null, + null + ], + "vector_el": [ + null, + null, + null + ], + "vector_nuc": [ + null, + null, + null + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "symbol": "Li", + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "symbol": "H", + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -3.6898348306414004, + -2.2469190004734583, + -0.5166375394245353, + -2.2472212894263657, + -0.9265764003225493, + -0.4727845674364076 + ], + "occupation": [ + 1.0, + 1.0, + 1.0, + 1.0, + 1.0, + 0.0 + ], + "spin": [ + "a", + "a", + "a", + "b", + "b", + "b" + ], + "sum_occupied": -9.627189060288309 + }, + "orbital_positions": [ + [ + -5.464778500918402, + 2.655501764759872, + 0.3826627935854692 + ], + [ + 2.4865886512087405, + 1.9726046085895241, + -0.2895614978079838 + ], + [ + -1.292875642847721, + 0.04952838142937599, + -2.144655167889639 + ], + [ + 2.4860041724780966, + 1.9727567461288087, + -0.2893454743691286 + ], + [ + -0.5116919162281972, + -0.4963754515311042, + -2.7223534654981543 + ], + [ + -5.252078689215083, + 2.5605790597822637, + 0.737563827008303 + ] + ], + "scf_energy": { + "E_ee": 6.2899478692202, + "E_eext": 0.0, + "E_el": -14.63716219423213, + "E_en": -30.186544005377723, + "E_kin": 12.242401057803153, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.607060346173261, + "E_x": 0.0, + "E_xc": -2.9829671158777615, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 6.358006408692299, + "E_eext": 0.0, + "E_el": -14.321470821484791, + "E_en": -29.00948036630117, + "E_kin": 11.33755705536255, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.291368973425921, + "E_x": 0.0, + "E_xc": -3.007553919238474, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "scf_solver": { + "converged": false, + "cycles": [ + { + "energy_terms": { + "E_ee": 6.257334575887307, + "E_eext": 0.0, + "E_el": -14.520924868403927, + "E_en": -29.449104365598508, + "E_kin": 11.632362657695685, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.490823020345058, + "E_x": 0.0, + "E_xc": -2.961517736388412, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.490823020345058, + "energy_update": 0.19945404691913637, + "mo_residual": 0.3407297204536274, + "wall_time": 4.066612372 + }, + { + "energy_terms": { + "E_ee": 6.279684929972504, + "E_eext": 0.0, + "E_el": -14.572818695461306, + "E_en": -29.836584821159, + "E_kin": 11.95800553433596, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.542716847402437, + "E_x": 0.0, + "E_xc": -2.97392433861077, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.542716847402437, + "energy_update": 0.05189382705737877, + "mo_residual": 0.9459433892791981, + "wall_time": 3.725825393 + }, + { + "energy_terms": { + "E_ee": 6.289479782933789, + "E_eext": 0.0, + "E_el": -14.59952749398439, + "E_en": -30.045141650978078, + "E_kin": 12.136300216021292, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.56942564592552, + "E_x": 0.0, + "E_xc": -2.980165841961394, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.56942564592552, + "energy_update": 0.026708798523083388, + "mo_residual": 0.8214803190768292, + "wall_time": 3.892742338 + }, + { + "energy_terms": { + "E_ee": 6.289968871535629, + "E_eext": 0.0, + "E_el": -14.631822793682955, + "E_en": -30.170512785367233, + "E_kin": 12.230772844858832, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.601720945624086, + "E_x": 0.0, + "E_xc": -2.9820517247101805, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.601720945624086, + "energy_update": 0.03229529969856593, + "mo_residual": 0.30576708907154276, + "wall_time": 3.641236741 + }, + { + "energy_terms": { + "E_ee": 6.2899478692202, + "E_eext": 0.0, + "E_el": -14.63716219423213, + "E_en": -30.186544005377723, + "E_kin": 12.242401057803153, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -12.607060346173261, + "E_x": 0.0, + "E_xc": -2.9829671158777615, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -12.607060346173261, + "energy_update": 0.005339400549175366, + "mo_residual": 0.2989796953688042, + "wall_time": 3.933464858 + } + ], + "wall_time": 19.262116463 + }, + "success": false + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": false + } +} diff --git a/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.out b/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.out new file mode 100644 index 000000000..916efdea0 --- /dev/null +++ b/tests/li2h_imom_unres/reference/li2h_exc_unrestricted.out @@ -0,0 +1,1322 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Projecting nuclear potential (point-like HFYGB) +--------------------------------------------------------------------------- + N Atom Charge Precision Smoothing +--------------------------------------------------------------------------- + 0 Li 3.000000e+00 1.000000e-03 2.615939e-03 + 1 Li 3.000000e+00 1.000000e-03 2.615939e-03 + 2 H 1.000000e+00 1.000000e-03 1.632412e-02 +--------------------------------------------------------------------------- + Local potential 808 nds 10.65 MB 0.04 sec + Allreduce potential 808 nds 10.65 MB 3.75 ms +--------------------------------------------------------------------------- + Wall time: 4.63491e-02 sec +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project MW molecular orbitals + Precision : 1.00000e-03 + Restricted : False + MO alpha file : initial_guess/phi_a_scf + MO beta file : initial_guess/phi_b_scf +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + MW Initial Guess +--------------------------------------------------------------------------- + n Norm Nodes Size Time +--------------------------------------------------------------------------- + 0 9.999993e-01 192 nds 2.53 MB 0.28 sec + 1 9.999984e-01 120 nds 1.58 MB 0.17 sec + 2 1.000000e+00 304 nds 4.01 MB 0.42 sec +--------------------------------------------------------------------------- + Wall time: 8.64508e-01 sec +=========================================================================== + + +=========================================================================== + MW Initial Guess +--------------------------------------------------------------------------- + n Norm Nodes Size Time +--------------------------------------------------------------------------- + 0 9.999993e-01 192 nds 2.53 MB 0.27 sec + 1 9.999984e-01 120 nds 1.58 MB 0.16 sec + 2 1.000000e+00 304 nds 4.01 MB 0.39 sec +--------------------------------------------------------------------------- + Wall time: 8.21474e-01 sec +=========================================================================== + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 3.000 + Beta electrons : 2.000 + Total electrons : 5.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 1.00 a : 9.999993053882e-01 + 1 1.00 a : 9.999984096632e-01 + 2 1.00 a : 9.999999999633e-01 + 3 1.00 b : 9.999993053882e-01 + 4 0.00 b : 9.999984096632e-01 + 5 1.00 b : 9.999999999633e-01 +--------------------------------------------------------------------------- + Total MO nodes : 1232 + Total MO memory : (MB) 16.24 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 184 nds 2.43 MB 0.16 sec + XC operator 880 nds 11.60 MB 0.59 sec +--------------------------------------------------------------------------- + Wall time: 7.46697e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 2608 nds 34.38 MB 0.04 sec + 2720 nds 35.86 MB 0.04 sec + 2432 nds 32.06 MB 0.04 sec + 1944 nds 25.63 MB 0.10 sec +--------------------------------------------------------------------------- + Wall time: 2.10594e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 1712 nds 22.57 MB 0.03 sec + Trace J(rho) 1408 nds 18.56 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.70831e-01 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.50808e-03 + Computing Lowdin matrix (sec) 2.99260e-05 + Diagonalizing matrix (sec) 8.34600e-06 + Rotating orbitals (sec) 1.04518e-02 +--------------------------------------------------------------------------- + Wall time: 1.20441e-02 sec +=========================================================================== + + +=========================================================================== + Computing orbital energies +--------------------------------------------------------------------------- + Diagonalize Fock matrix (alpha) (sec) 5.12900e-06 + Diagonalize Fock matrix (beta) (sec) 1.36300e-06 +--------------------------------------------------------------------------- + Wall time: 1.83550e-05 sec +=========================================================================== + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 11.337557055363 + E-N energy : (au) -29.009480366301 + Coulomb energy : (au) 6.358006408692 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -3.007553919238 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -14.321470821485 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.229136897343e+01 + : (kcal/mol) -7.712950480029e+03 + : (kJ/mol) -3.227098480844e+04 + : (eV) -3.344651886278e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -3.803291125876 + 1 1.00 a : (au) -2.250748156514 + 2 1.00 a : (au) -0.249242144510 + 3 1.00 b : (au) -2.250750472886 + 4 0.00 b : (au) -2.053777123901 + 5 1.00 b : (au) -0.249004550459 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.803036450244 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize ground state orbitals + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Checkpointing : Off + Max iterations : 5 + KAIN solver : 5 + Localization : Off + Diagonalization : First two iterations + Start precision : 1.00000e-03 + Final precision : 1.00000e-03 + Helmholtz precision : Dynamic + Energy threshold : Off + Orbital threshold : 1.00000e-02 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +########################################################################### + SCF cycle 1 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 184 nds 2.43 MB 0.15 sec + XC operator 880 nds 11.60 MB 0.59 sec +--------------------------------------------------------------------------- + Wall time: 7.43719e-01 sec +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 1.03043e-02 + Computing potential term (sec) 9.22441e-02 + Adding contributions (sec) 9.34978e-03 +--------------------------------------------------------------------------- + Wall time: 1.12899e-01 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 9.735893e-01 328 nds 4.32 MB 0.24 sec + 1 1.000497e+00 368 nds 4.85 MB 0.27 sec + 2 1.128572e+00 408 nds 5.38 MB 0.33 sec + 3 1.000495e+00 368 nds 4.85 MB 0.26 sec + 4 1.122842e+00 392 nds 5.17 MB 0.28 sec + 5 1.127275e+00 408 nds 5.38 MB 0.32 sec +--------------------------------------------------------------------------- + Wall time: 1.70984e+00 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 3.18122e-03 + Computing Lowdin matrix (sec) 2.13400e-05 + Rotating orbitals (sec) 1.62034e-02 +--------------------------------------------------------------------------- + Wall time: 1.94733e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 1.29591e-02 +--------------------------------------------------------------------------- + Orbital sizes 1208 nds 15.93 MB 0.00 ms + Update sizes 1440 nds 18.98 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 1.30399e-02 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466663 2.657065 0.384123 + 1 1.00 : 2.485770 1.972311 -0.289817 + 2 1.00 : -0.135551 -0.986536 -3.153508 + 3 1.00 : 2.485757 1.972312 -0.289816 + 4 0.00 : -5.461865 2.653693 0.393641 + 5 1.00 : -0.121783 -0.996593 -3.163341 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.86347e-03 + Computing Lowdin matrix (sec) 1.79840e-05 + Rotating orbitals (sec) 1.16966e-02 +--------------------------------------------------------------------------- + Wall time: 1.36275e-02 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.18 sec + XC operator 960 nds 12.66 MB 0.66 sec +--------------------------------------------------------------------------- + Wall time: 8.40658e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 3072 nds 40.50 MB 0.04 sec + 2896 nds 38.18 MB 0.04 sec + 2800 nds 36.91 MB 0.04 sec + 2216 nds 29.21 MB 0.10 sec +--------------------------------------------------------------------------- + Wall time: 2.24521e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 1856 nds 24.47 MB 0.04 sec + Trace J(rho) 1472 nds 19.41 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.80916e-01 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 1.75059e-03 + Computing Lowdin matrix (sec) 1.82850e-05 + Diagonalizing matrix (sec) 5.62000e-06 + Rotating orbitals (sec) 9.97026e-03 +--------------------------------------------------------------------------- + Wall time: 1.17902e-02 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 a 144 -3.809275667129 7.479039e-02 0 + 1 a 216 -2.253698408824 4.073640e-02 0 + 2 a 304 -0.387362056472 2.250647e-01 0 + 3 b 216 -2.253692967357 4.074050e-02 0 + 4 b 296 -0.387077764114 8.654076e-02 0 + 5 b 232 0.701626196865 2.214508e-01 0 +--------------------------------------------------------------------------- + Total residual 3.407297e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 11.632362657696 2.948056e-01 1 + N-E energy -29.449104365599 -4.396240e-01 1 + Coulomb energy 6.257334575887 -1.006718e-01 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.961517736388 4.603618e-02 1 +--------------------------------------------------------------------------- + Electronic energy -14.520924868404 -1.994540e-01 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.490823020345 -1.994540e-01 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 1.30 + Maximum memory process (GB) 1.30 + Minimum memory process (GB) 1.30 + Average memory process (GB) 1.30 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 4.06661e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 2 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 1.28938e-02 + Computing potential term (sec) 9.61495e-02 + Adding contributions (sec) 9.74771e-03 +--------------------------------------------------------------------------- + Wall time: 1.20063e-01 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 9.841418e-01 352 nds 4.64 MB 0.26 sec + 1 9.969850e-01 360 nds 4.75 MB 0.25 sec + 2 1.015967e+00 424 nds 5.59 MB 0.36 sec + 3 9.969860e-01 360 nds 4.75 MB 0.26 sec + 4 1.018532e+00 464 nds 6.12 MB 0.37 sec + 5 2.099460e+00 752 nds 9.91 MB 0.50 sec +--------------------------------------------------------------------------- + Wall time: 2.00752e+00 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 5.44203e-03 + Computing Lowdin matrix (sec) 3.11980e-05 + Rotating orbitals (sec) 1.51846e-02 +--------------------------------------------------------------------------- + Wall time: 2.07325e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 1.25940e-02 +--------------------------------------------------------------------------- + Orbital sizes 1408 nds 18.56 MB 0.00 ms + Update sizes 1536 nds 20.25 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 1.27012e-02 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466845 2.657153 0.384212 + 1 1.00 : 2.486037 1.972957 -0.289217 + 2 1.00 : -0.390960 -0.682356 -2.856884 + 3 1.00 : 2.486014 1.972955 -0.289210 + 4 1.00 : -0.343892 -0.716287 -2.888213 + 5 0.00 : -5.384294 2.602765 0.515880 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 2.07305e-03 + Computing Lowdin matrix (sec) 1.88750e-05 + Rotating orbitals (sec) 1.31022e-02 +--------------------------------------------------------------------------- + Wall time: 1.52490e-02 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.18 sec + XC operator 1008 nds 13.29 MB 0.69 sec +--------------------------------------------------------------------------- + Wall time: 8.71408e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 3400 nds 44.82 MB 0.05 sec + 3176 nds 41.87 MB 0.04 sec + 3208 nds 42.29 MB 0.04 sec + 2416 nds 31.85 MB 0.11 sec +--------------------------------------------------------------------------- + Wall time: 2.50934e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 2056 nds 27.11 MB 0.04 sec + Trace J(rho) 1648 nds 21.73 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.99146e-01 sec +=========================================================================== + + +=========================================================================== + Digonalizing Fock matrix +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 2.04801e-03 + Computing Lowdin matrix (sec) 1.78630e-05 + Diagonalizing matrix (sec) 6.16200e-06 + Rotating orbitals (sec) 1.14469e-02 +--------------------------------------------------------------------------- + Wall time: 1.35806e-02 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 a 144 -3.771233513277 3.230661e-02 0 + 1 a 224 -2.242956616624 6.594081e-03 1 + 2 a 320 -0.434142287993 1.314770e-01 0 + 3 b 224 -2.242956269494 6.913288e-03 1 + 4 b 304 -0.431197946384 1.198005e-01 0 + 5 b 312 33.923750591986 9.284587e-01 0 +--------------------------------------------------------------------------- + Total residual 9.459434e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 11.958005534336 3.256429e-01 1 + N-E energy -29.836584821159 -3.874805e-01 1 + Coulomb energy 6.279684929973 2.235035e-02 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.973924338611 -1.240660e-02 1 +--------------------------------------------------------------------------- + Electronic energy -14.572818695461 -5.189383e-02 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.542716847402 -5.189383e-02 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 1.30 + Maximum memory process (GB) 1.30 + Minimum memory process (GB) 1.30 + Average memory process (GB) 1.30 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 3.72583e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 3 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 1.52702e-02 + Computing potential term (sec) 1.02156e-01 + Adding contributions (sec) 1.10318e-02 +--------------------------------------------------------------------------- + Wall time: 1.29990e-01 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 9.923152e-01 360 nds 4.75 MB 0.26 sec + 1 9.987906e-01 360 nds 4.75 MB 0.26 sec + 2 1.010418e+00 440 nds 5.80 MB 0.37 sec + 3 9.987965e-01 360 nds 4.75 MB 0.25 sec + 4 1.018486e+00 440 nds 5.80 MB 0.37 sec + 5 3.532138e+01 1240 nds 16.35 MB 0.70 sec +--------------------------------------------------------------------------- + Wall time: 2.20772e+00 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 4.92179e-03 + Computing Lowdin matrix (sec) 3.72100e-05 + Rotating orbitals (sec) 1.86951e-02 +--------------------------------------------------------------------------- + Wall time: 2.37371e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 1.07386e-02 +--------------------------------------------------------------------------- + Orbital sizes 1528 nds 20.14 MB 0.00 ms + Update sizes 1560 nds 20.57 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 1.08177e-02 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.466998 2.657146 0.384220 + 1 1.00 : 2.486333 1.972896 -0.289275 + 2 1.00 : -0.747710 -0.359059 -2.543543 + 3 1.00 : 2.485869 1.972979 -0.289158 + 4 1.00 : -0.434460 -0.578878 -2.779407 + 5 0.00 : -5.277312 2.530180 0.735586 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 2.10015e-03 + Computing Lowdin matrix (sec) 1.87050e-05 + Rotating orbitals (sec) 1.22087e-02 +--------------------------------------------------------------------------- + Wall time: 1.43991e-02 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.17 sec + XC operator 1008 nds 13.29 MB 0.69 sec +--------------------------------------------------------------------------- + Wall time: 8.64246e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 3256 nds 42.93 MB 0.05 sec + 3048 nds 40.18 MB 0.04 sec + 3016 nds 39.76 MB 0.04 sec + 2648 nds 34.91 MB 0.12 sec +--------------------------------------------------------------------------- + Wall time: 2.48785e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 1992 nds 26.26 MB 0.04 sec + Trace J(rho) 1592 nds 20.99 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.89944e-01 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 a 144 -3.735581552817 1.900791e-02 0 + 1 a 224 -2.240503746696 1.655990e-03 1 + 2 a 320 -0.473865591104 1.316707e-01 0 + 3 b 232 -2.240548214445 6.282398e-03 1 + 4 b 328 -0.450268940855 8.573548e-02 0 + 5 b 208 -1.229865994803 8.060637e-01 0 +--------------------------------------------------------------------------- + Total residual 8.214803e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 12.136300216021 1.782947e-01 1 + N-E energy -30.045141650978 -2.085568e-01 1 + Coulomb energy 6.289479782934 9.794853e-03 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.980165841961 -6.241503e-03 1 +--------------------------------------------------------------------------- + Electronic energy -14.599527493984 -2.670880e-02 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.569425645926 -2.670880e-02 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 1.33 + Maximum memory process (GB) 1.33 + Minimum memory process (GB) 1.33 + Average memory process (GB) 1.33 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 3.89274e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 4 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 1.32912e-02 + Computing potential term (sec) 1.14861e-01 + Adding contributions (sec) 2.18692e-02 +--------------------------------------------------------------------------- + Wall time: 1.51639e-01 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 9.961864e-01 400 nds 5.27 MB 0.28 sec + 1 9.995539e-01 360 nds 4.75 MB 0.26 sec + 2 1.009126e+00 456 nds 6.01 MB 0.38 sec + 3 9.995285e-01 368 nds 4.85 MB 0.27 sec + 4 9.977019e-01 440 nds 5.80 MB 0.36 sec + 5 1.026383e+00 384 nds 5.06 MB 0.32 sec +--------------------------------------------------------------------------- + Wall time: 1.86568e+00 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 3.46439e-03 + Computing Lowdin matrix (sec) 3.14080e-05 + Rotating orbitals (sec) 1.26614e-02 +--------------------------------------------------------------------------- + Wall time: 1.62332e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 1.43707e-02 + Setup linear system (sec) 2.73607e-02 + Solve linear system (sec) 6.47200e-06 + Expand solution (sec) 2.51392e-02 +--------------------------------------------------------------------------- + Orbital sizes 2984 nds 39.34 MB 0.00 ms + Update sizes 3064 nds 40.39 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 6.70633e-02 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.465064 2.655770 0.382965 + 1 1.00 : 2.486591 1.972680 -0.289473 + 2 1.00 : -1.192075 -0.015770 -2.207307 + 3 1.00 : 2.486243 1.972801 -0.289332 + 4 1.00 : -0.509883 -0.492902 -2.715724 + 5 0.00 : -5.328806 2.596409 0.555582 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 2.60206e-03 + Computing Lowdin matrix (sec) 1.84650e-05 + Rotating orbitals (sec) 1.27781e-02 +--------------------------------------------------------------------------- + Wall time: 1.54614e-02 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.17 sec + XC operator 1008 nds 13.29 MB 0.69 sec +--------------------------------------------------------------------------- + Wall time: 8.63959e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 3176 nds 41.87 MB 0.05 sec + 2984 nds 39.34 MB 0.04 sec + 2984 nds 39.34 MB 0.04 sec + 2248 nds 29.64 MB 0.10 sec +--------------------------------------------------------------------------- + Wall time: 2.39396e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 2000 nds 26.37 MB 0.04 sec + Trace J(rho) 1600 nds 21.09 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.93479e-01 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 a 176 -3.694821200317 1.673884e-02 0 + 1 a 224 -2.244920426994 1.174664e-03 1 + 2 a 320 -0.512822652737 1.296749e-01 0 + 3 b 240 -2.245085533427 1.512835e-03 1 + 4 b 312 -0.469558602091 5.061843e-02 0 + 5 b 168 1.888475099656 2.717202e-01 0 +--------------------------------------------------------------------------- + Total residual 3.057671e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 12.230772844859 9.447263e-02 1 + N-E energy -30.170512785367 -1.253711e-01 1 + Coulomb energy 6.289968871536 4.890886e-04 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.982051724710 -1.885883e-03 1 +--------------------------------------------------------------------------- + Electronic energy -14.631822793683 -3.229530e-02 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.601720945624 -3.229530e-02 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 1.64 + Maximum memory process (GB) 1.64 + Minimum memory process (GB) 1.64 + Average memory process (GB) 1.64 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 3.64124e+00 sec +########################################################################### + + + + + +########################################################################### + SCF cycle 5 +--------------------------------------------------------------------------- + + +=========================================================================== + Current precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Orbital threshold (abs) 1.00000e-02 + Property threshold (abs) -1.00000e+00 +=========================================================================== + + +=========================================================================== + Computing Helmholtz argument +--------------------------------------------------------------------------- + Rotating orbitals (sec) 1.38059e-02 + Computing potential term (sec) 9.99887e-02 + Adding contributions (sec) 2.04647e-02 +--------------------------------------------------------------------------- + Wall time: 1.35858e-01 sec +=========================================================================== + + +=========================================================================== + Applying Helmholtz operators +--------------------------------------------------------------------------- + 0 9.982769e-01 408 nds 5.38 MB 0.29 sec + 1 9.998384e-01 368 nds 4.85 MB 0.25 sec + 2 1.006805e+00 480 nds 6.33 MB 0.39 sec + 3 9.997997e-01 376 nds 4.96 MB 0.28 sec + 4 9.985545e-01 496 nds 6.54 MB 0.37 sec + 5 3.583391e+00 784 nds 10.34 MB 0.50 sec +--------------------------------------------------------------------------- + Wall time: 2.07385e+00 sec +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 4.15716e-03 + Computing Lowdin matrix (sec) 1.97470e-05 + Rotating orbitals (sec) 1.84464e-02 +--------------------------------------------------------------------------- + Wall time: 2.26953e-02 sec +=========================================================================== + + +=========================================================================== + Iterative subspace accelerator +--------------------------------------------------------------------------- + Push back orbitals (sec) 1.83236e-02 + Setup linear system (sec) 7.81381e-02 + Solve linear system (sec) 8.95700e-06 + Expand solution (sec) 4.01694e-02 +--------------------------------------------------------------------------- + Orbital sizes 4424 nds 58.32 MB 0.00 ms + Update sizes 4632 nds 61.07 MB 0.00 ms +--------------------------------------------------------------------------- + Wall time: 1.36828e-01 sec +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.464069 2.655169 0.382642 + 1 1.00 : 2.486582 1.972594 -0.289559 + 2 1.00 : -1.282615 0.049169 -2.127516 + 3 1.00 : 2.486011 1.972723 -0.289349 + 4 1.00 : -0.513190 -0.494205 -2.717749 + 5 0.00 : -4.504240 2.196539 0.633642 +=========================================================================== + + +=========================================================================== + Lowdin orthonormalization +--------------------------------------------------------------------------- + Computing overlap matrix (sec) 2.63549e-03 + Computing Lowdin matrix (sec) 1.99970e-05 + Rotating orbitals (sec) 1.26406e-02 +--------------------------------------------------------------------------- + Wall time: 1.53657e-02 sec +=========================================================================== + + +=========================================================================== + Building Fock operator +--------------------------------------------------------------------------- + Precision (rel) 1.00000e-03 +--------------------------------------------------------------------------- + Coulomb operator 200 nds 2.64 MB 0.19 sec + XC operator 1008 nds 13.29 MB 0.70 sec +--------------------------------------------------------------------------- + Wall time: 8.84413e-01 sec +=========================================================================== + + +=========================================================================== + Computing Fock matrix +--------------------------------------------------------------------------- + 3272 nds 43.14 MB 0.04 sec + 3056 nds 40.29 MB 0.04 sec + 3104 nds 40.92 MB 0.04 sec + 2408 nds 31.75 MB 0.11 sec +--------------------------------------------------------------------------- + Wall time: 2.39466e-01 sec +=========================================================================== + + +=========================================================================== + Computing molecular energy +--------------------------------------------------------------------------- + Trace V_nuc(rho) 2048 nds 27.00 MB 0.04 sec + Trace J(rho) 1640 nds 21.62 MB 0.03 sec +--------------------------------------------------------------------------- + Wall time: 1.92158e-01 sec +=========================================================================== + + +=========================================================================== + n Spin Nodes F(i,i) Residual Done +--------------------------------------------------------------------------- + 0 a 184 -3.686686674205 3.342428e-03 1 + 1 a 224 -2.246918430763 6.629429e-04 1 + 2 a 320 -0.519786265572 2.682854e-02 0 + 3 b 240 -2.247068253715 1.999175e-03 1 + 4 b 304 -0.476427670865 1.310327e-02 0 + 5 b 208 -0.923086332605 2.974589e-01 0 +--------------------------------------------------------------------------- + Total residual 2.989797e-01 0 +=========================================================================== + + +=========================================================================== + Energy Update Done +--------------------------------------------------------------------------- + Kinetic energy 12.242401057803 1.162821e-02 1 + N-E energy -30.186544005378 -1.603122e-02 1 + Coulomb energy 6.289947869220 -2.100232e-05 1 + Exchange energy 0.000000000000 0.000000e+00 1 + X-C energy -2.982967115878 -9.153912e-04 1 +--------------------------------------------------------------------------- + Electronic energy -14.637162194232 -5.339401e-03 1 + Nuclear energy 2.030101848059 0.000000e+00 1 +--------------------------------------------------------------------------- + Total energy -12.607060346173 -5.339401e-03 1 +=========================================================================== + + +=========================================================================== + Memory usage +--------------------------------------------------------------------------- + Total memory current process (GB) 1.96 + Maximum memory process (GB) 1.96 + Minimum memory process (GB) 1.96 + Average memory process (GB) 1.96 +=========================================================================== + + +--------------------------------------------------------------------------- + Wall time: 3.93346e+00 sec +########################################################################### + + + + + +=========================================================================== + Iter MO residual Total energy Update +--------------------------------------------------------------------------- + 0 2.449490e+00 -12.291368973426 -1.229137e+01 + 1 3.407297e-01 -12.490823020345 -1.994540e-01 + 2 9.459434e-01 -12.542716847402 -5.189383e-02 + 3 8.214803e-01 -12.569425645926 -2.670880e-02 + 4 3.057671e-01 -12.601720945624 -3.229530e-02 + 5 2.989797e-01 -12.607060346173 -5.339401e-03 +--------------------------------------------------------------------------- + SCF did NOT converge!!! +=========================================================================== + + +=========================================================================== + Computing orbital energies +--------------------------------------------------------------------------- + Diagonalize Fock matrix (alpha) (sec) 1.21030e-05 + Diagonalize Fock matrix (beta) (sec) 1.84400e-06 +--------------------------------------------------------------------------- + Wall time: 2.51970e-05 sec +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 12.242401057803 + E-N energy : (au) -30.186544005378 + Coulomb energy : (au) 6.289947869220 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.982967115878 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -14.637162194232 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.260706034617e+01 + : (kcal/mol) -7.911049807308e+03 + : (kJ/mol) -3.309983239378e+04 + : (eV) -3.430555885062e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -3.689834830641 + 1 1.00 a : (au) -2.246919000473 + 2 1.00 a : (au) -0.516637539425 + 3 1.00 b : (au) -2.247221289426 + 4 1.00 b : (au) -0.926576400323 + 5 0.00 b : (au) -0.472784567436 +--------------------------------------------------------------------------- + Sum occupied : (au) -9.627189060288 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -5.464779 2.655502 0.382663 + 1 1.00 : 2.486589 1.972605 -0.289561 + 2 1.00 : -1.292876 0.049528 -2.144655 + 3 1.00 : 2.486004 1.972757 -0.289345 + 4 1.00 : -0.511692 -0.496375 -2.722353 + 5 0.00 : -5.252079 2.560579 0.737564 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +--------------------------------------------------------------------------- + Nuclear vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +--------------------------------------------------------------------------- + Total vector : N/A N/A N/A + Magnitude : (au) N/A + : (Debye) N/A +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 22s *** +*** *** +*************************************************************************** + + diff --git a/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.json b/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.json new file mode 100644 index 000000000..4fe1312d8 --- /dev/null +++ b/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.json @@ -0,0 +1,344 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 1, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "li2h_gs_unrestricted", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": true + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": true, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": false, + "rotate": true, + "screen": 12.0, + "type": "sad_gto", + "zeta": 0 + }, + "occupancies": [], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "write_orbitals": { + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf" + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -1.3956707147894085, + 2.047468923584971, + -0.2119882646732089 + ], + "charge": 1, + "dipole_moment": { + "dip-1": { + "magnitude": 7.321422162709981, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + -3.092536426501205, + 5.725582817815913, + 3.3551665132620823 + ], + "vector_el": [ + 5.9424142334985355, + -6.536018532183227, + 6.847021333261736 + ], + "vector_nuc": [ + -9.03495065999974, + 12.26160134999914, + -3.491854819999654 + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -5.46737452, + 2.65708721, + 0.38412463 + ] + }, + { + "symbol": "Li", + "xyz": [ + 2.48697407, + 1.9706631, + -0.29143356 + ] + }, + { + "symbol": "H", + "xyz": [ + -0.09374931, + -1.62164958, + -3.76992803 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -2.1959294604192365, + -2.124625644013415, + -0.1217085405888381, + -2.195929460419236, + -2.124625644013417, + -0.12170854058883748 + ], + "occupation": [ + 1.0, + 1.0, + 1.0, + 1.0, + 1.0, + 1.0 + ], + "spin": [ + "a", + "a", + "a", + "b", + "b", + "b" + ], + "sum_occupied": -8.88452729004298 + }, + "orbital_positions": [ + [ + 2.486490542338943, + 1.9707116628499908, + -0.29139852753759526 + ], + [ + -5.466822305029967, + 2.6569887890149446, + 0.38405530049305875 + ], + [ + 0.009124645941755247, + -1.3596911857733218, + -3.5161674395863316 + ], + [ + 2.4864905423389443, + 1.9707116628499917, + -0.2913985275375953 + ], + [ + -5.4668223050299645, + 2.6569887890149424, + 0.3840553004930585 + ], + [ + 0.009124645941755332, + -1.3596911857733207, + -3.5161674395863303 + ] + ], + "scf_energy": { + "E_ee": 9.309181135743577, + "E_eext": 0.0, + "E_el": -17.118379015840382, + "E_en": -37.44168522639954, + "E_kin": 14.863434453693753, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -15.088277167781513, + "E_x": 0.0, + "E_xc": -3.8493093788781696, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 9.309181135743577, + "E_eext": 0.0, + "E_el": -17.118379015840382, + "E_en": -37.44168522639954, + "E_kin": 14.863434453693753, + "E_next": 0.0, + "E_nn": 2.03010184805887, + "E_nuc": 2.03010184805887, + "E_tot": -15.088277167781513, + "E_x": 0.0, + "E_xc": -3.8493093788781696, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.out b/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.out new file mode 100644 index 000000000..2c4bc7708 --- /dev/null +++ b/tests/li2h_imom_unres/reference/li2h_gs_unrestricted.out @@ -0,0 +1,289 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Diagonalize SAD Hamiltonian + Precision : 1.00000e-03 + Screening : 1.20000e+01 StdDev + Restricted : False + Functional : LDA (SVWN5) + AO basis : 3-21G +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 3.000 + Beta electrons : 3.000 + Total electrons : 6.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 1.00 a : 9.999990116503e-01 + 1 1.00 a : 9.999939289963e-01 + 2 1.00 a : 9.999998285482e-01 + 3 1.00 b : 9.999990116503e-01 + 4 1.00 b : 9.999939289963e-01 + 5 1.00 b : 9.999998285482e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : On +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 14.863434453694 + E-N energy : (au) -37.441685226400 + Coulomb energy : (au) 9.309181135744 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -3.849309378878 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -17.118379015840 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.508827716778e+01 + : (kcal/mol) -9.468036870072e+03 + : (kJ/mol) -3.961426626438e+04 + : (eV) -4.105729377990e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -2.195929460419 + 1 1.00 a : (au) -2.124625644013 + 2 1.00 a : (au) -0.121708540589 + 3 1.00 b : (au) -2.195929460419 + 4 1.00 b : (au) -2.124625644013 + 5 1.00 b : (au) -0.121708540589 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.884527290043 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 1 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -5.467375 2.657087 0.384125 + 1 Li : 2.486974 1.970663 -0.291434 + 2 H : -0.093749 -1.621650 -3.769928 +--------------------------------------------------------------------------- + Center of mass : -1.395671 2.047469 -0.211988 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 14.863434453694 + E-N energy : (au) -37.441685226400 + Coulomb energy : (au) 9.309181135744 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -3.849309378878 + N-N energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Electronic energy : (au) -17.118379015840 + Nuclear energy : (au) 2.030101848059 +--------------------------------------------------------------------------- + Total energy : (au) -1.508827716778e+01 + : (kcal/mol) -9.468036870072e+03 + : (kJ/mol) -3.961426626438e+04 + : (eV) -4.105729377990e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -2.195929460419 + 1 1.00 a : (au) -2.124625644013 + 2 1.00 a : (au) -0.121708540589 + 3 1.00 b : (au) -2.195929460419 + 4 1.00 b : (au) -2.124625644013 + 5 1.00 b : (au) -0.121708540589 +--------------------------------------------------------------------------- + Sum occupied : (au) -8.884527290043 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : 2.486491 1.970712 -0.291399 + 1 1.00 : -5.466822 2.656989 0.384055 + 2 1.00 : 0.009125 -1.359691 -3.516167 + 3 1.00 : 2.486491 1.970712 -0.291399 + 4 1.00 : -5.466822 2.656989 0.384055 + 5 1.00 : 0.009125 -1.359691 -3.516167 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : 5.942414 -6.536019 6.847021 + Magnitude : (au) 11.176472 + : (Debye) 28.407758 +--------------------------------------------------------------------------- + Nuclear vector : -9.034951 12.261601 -3.491855 + Magnitude : (au) 15.625948 + : (Debye) 39.717198 +--------------------------------------------------------------------------- + Total vector : -3.092536 5.725583 3.355167 + Magnitude : (au) 7.321422 + : (Debye) 18.609199 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 23s *** +*** *** +*************************************************************************** + + diff --git a/tests/li2h_imom_unres/test b/tests/li2h_imom_unres/test new file mode 100755 index 000000000..ffe97c04b --- /dev/null +++ b/tests/li2h_imom_unres/test @@ -0,0 +1,26 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +sys.path.append(str(Path(__file__).resolve().parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +filters = { + SUM_OCCUPIED: rel_tolerance(1.0e-6), + E_KIN: rel_tolerance(1.0e-6), + E_EN: rel_tolerance(1.0e-6), + E_EE: rel_tolerance(1.0e-6), + E_X: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-6), + E_EEXT: rel_tolerance(1.0e-6), + E_NEXT: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-6), +} + +ierr = run(options, input_file="li2h_gs_unrestricted", filters=filters) +ierr = run(options, input_file="li2h_exc_unrestricted", filters=filters) +sys.exit(ierr) diff --git a/tests/li_scf_pbe0/reference/li.json b/tests/li_scf_pbe0/reference/li.json index f94534a6d..0d5518e08 100644 --- a/tests/li_scf_pbe0/reference/li.json +++ b/tests/li_scf_pbe0/reference/li.json @@ -1,21 +1,38 @@ { "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, "molecule": { - "cavity_coords": [ - { - "center": [ - 0.0, - 0.0, - 0.0 - ], - "radius": 2.05 - } - ], - "cavity_width": 0.2, "charge": 0, "coords": [ { "atom": "li", + "r_rms": 4.0992133976e-05, "xyz": [ 0.0, 0.0, @@ -26,9 +43,12 @@ "multiplicity": 2 }, "mpi": { + "bank_per_node": -1, "bank_size": -1, "numerically_exact": true, - "shared_memory_size": 10000 + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false }, "mra": { "basis_order": 5, @@ -47,7 +67,8 @@ "min_scale": -4 }, "printer": { - "file_name": "li.inp", + "file_name": "li", + "print_constants": false, "print_level": 0, "print_mpi": false, "print_prec": 6, @@ -68,6 +89,7 @@ "derivative": "abgv_55" }, "nuclear_operator": { + "nuclear_model": "point_like", "proj_prec": 0.001, "shared_memory": false, "smooth_prec": 0.001 @@ -87,6 +109,8 @@ } }, "initial_guess": { + "environment": "None", + "external_field": "None", "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", @@ -101,7 +125,9 @@ "localize": false, "method": "DFT (PBE0)", "prec": 0.001, + "relativity": "None", "restricted": false, + "rotate": true, "screen": 12.0, "type": "gto", "zeta": 0 @@ -121,21 +147,19 @@ }, "scf_solver": { "checkpoint": false, - "derivative": "abgv_55", "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", "file_chk": "checkpoint/phi_scf", "final_prec": 0.001, "helmholtz_prec": -1.0, "kain": 3, - "light_speed": -1.0, "localize": false, "max_iter": 5, "method": "DFT (PBE0)", "orbital_thrs": 0.02, - "proj_prec": 0.001, + "relativity": "None", "rotation": 0, - "shared_memory": false, - "smooth_prec": 0.001, "start_prec": 0.001 } }, @@ -152,7 +176,7 @@ "charge": 0, "dipole_moment": { "dip-1": { - "magnitude": 7.580206233951303e-14, + "magnitude": 6.911675104871278e-14, "r_O": [ 0.0, 0.0, @@ -188,9 +212,9 @@ "multiplicity": 2, "orbital_energies": { "energy": [ - -2.0559145926589957, - -0.14107124869558188, - -2.0456268559566233 + -2.055700937945452, + -0.1410747044793268, + -2.04570100449898 ], "occupation": [ 1.0, @@ -202,20 +226,20 @@ "a", "b" ], - "sum_occupied": -4.242612697311201 + "sum_occupied": -4.242476646923759 }, "scf_energy": { - "E_ee": 4.048665717410053, + "E_ee": 4.048602662987583, "E_eext": 0.0, - "E_el": -7.466159701873801, - "E_en": -17.088404230890806, - "E_kin": 7.379879336043726, + "E_el": -7.466120009339159, + "E_en": -17.08786285478589, + "E_kin": 7.379360595738356, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -7.466159701873801, - "E_x": -0.4427266703348705, - "E_xc": -1.363573854101903, + "E_tot": -7.466120009339159, + "E_x": -0.44271602791449594, + "E_xc": -1.3635043853647104, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -224,25 +248,25 @@ "provenance": { "creator": "MRChem", "mpi_processes": 1, - "nthreads": 1, + "nthreads": 8, "routine": "mrchem.x", - "total_cores": 1, - "version": "1.1.0-alpha" + "total_cores": 8, + "version": "1.2.0-alpha" }, "rsp_calculations": null, "scf_calculation": { "initial_energy": { "E_ee": 4.061916632919257, "E_eext": 0.0, - "E_el": -7.413768850996542, + "E_el": -7.4137179834319324, "E_en": -17.035029696824992, - "E_kin": 7.3709974445524, + "E_kin": 7.370997444552398, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -7.413768850996542, - "E_x": -0.4447685124391083, - "E_xc": -1.3668847192040994, + "E_tot": -7.4137179834319324, + "E_x": -0.4447685124391084, + "E_xc": -1.3668338516394858, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 @@ -252,50 +276,50 @@ "cycles": [ { "energy_terms": { - "E_ee": 4.035331948676242, + "E_ee": 4.035280483148857, "E_eext": 0.0, - "E_el": -7.465238166134573, - "E_en": -17.01159653990369, - "E_kin": 7.311304561296245, + "E_el": -7.465195667947171, + "E_en": -17.011319228036953, + "E_kin": 7.311062891749113, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -7.465238166134573, - "E_x": -0.4413848202394499, - "E_xc": -1.3588933159639214, + "E_tot": -7.465195667947171, + "E_x": -0.4413809411260201, + "E_xc": -1.3588388736821675, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -7.465238166134573, - "energy_update": 0.05146931513803121, - "mo_residual": 0.06988028196837986, - "wall_time": 16.92174498 + "energy_total": -7.465195667947171, + "energy_update": 0.05147768451523849, + "mo_residual": 0.06988194148131299, + "wall_time": 11.162738554 }, { "energy_terms": { - "E_ee": 4.048665717410053, + "E_ee": 4.048602662987583, "E_eext": 0.0, - "E_el": -7.466159701873801, - "E_en": -17.088404230890806, - "E_kin": 7.379879336043726, + "E_el": -7.466120009339159, + "E_en": -17.08786285478589, + "E_kin": 7.379360595738356, "E_next": 0.0, "E_nn": 0.0, "E_nuc": 0.0, - "E_tot": -7.466159701873801, - "E_x": -0.4427266703348705, - "E_xc": -1.363573854101903, + "E_tot": -7.466120009339159, + "E_x": -0.44271602791449594, + "E_xc": -1.3635043853647104, "Er_el": 0.0, "Er_nuc": 0.0, "Er_tot": 0.0 }, - "energy_total": -7.466159701873801, - "energy_update": 0.000921535739228041, - "mo_residual": 0.017571466544120923, - "wall_time": 11.975392115 + "energy_total": -7.466120009339159, + "energy_update": 0.0009243413919879373, + "mo_residual": 0.017618820949129532, + "wall_time": 6.387285623 } ], - "wall_time": 28.897376347 + "wall_time": 17.555179714 }, "success": true }, diff --git a/tests/li_scf_pbe0/reference/li.out b/tests/li_scf_pbe0/reference/li.out index e6690d0ab..4f923c88b 100644 --- a/tests/li_scf_pbe0/reference/li.out +++ b/tests/li_scf_pbe0/reference/li.out @@ -11,10 +11,10 @@ *** *** *** VERSION 1.2.0-alpha *** *** *** -*** Git branch node_xc *** -*** Git commit hash 2199167216c867e2df18 *** +*** Git branch twoelint *** +*** Git commit hash c95e8f8abe73b9ba6de5-dirty *** *** Git commit author gitpeterwind *** -*** Git commit date Tue Feb 13 14:48:15 2024 +0100 *** +*** Git commit date Fri Jan 2 10:37:26 2026 +0100 *** *** *** *** Contact: luca.frediani@uit.no *** *** *** @@ -48,9 +48,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s MRCPP version : 1.6.0-alpha Git branch : master - Git commit hash : 1697cef4a13fe14ee7b2-dirty - Git commit author : Stig Rune Jensen - Git commit date : Tue Feb 13 14:36:53 2024 +0100 + Git commit hash : a7f33ddfdadd36813298 + Git commit author : gitpeterwind + Git commit date : Wed Dec 31 15:30:26 2025 +0100 Linear algebra : EIGEN v3.4.0 Parallelization : MPI/OpenMP (8 threads) @@ -149,16 +149,16 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s E-N energy : (au) -17.035029696825 Coulomb energy : (au) 4.061916632919 Exchange energy : (au) -0.444768512439 - X-C energy : (au) -1.366884719204 + X-C energy : (au) -1.366833851639 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -7.413768850997 + Electronic energy : (au) -7.413717983432 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -7.413768850997e+00 - : (kcal/mol) -4.652210192514e+03 - : (kJ/mol) -1.946484744548e+04 - : (eV) -2.017389277429e+02 + Total energy : (au) -7.413717983432e+00 + : (kcal/mol) -4.652178272635e+03 + : (kJ/mol) -1.946471389271e+04 + : (eV) -2.017375435660e+02 =========================================================================== @@ -167,11 +167,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 1 a : (au) -2.026209362322 - 1 1 a : (au) -0.139783728888 - 2 1 b : (au) -2.015925490764 + 0 1 a : (au) -2.025657431619 + 1 1 a : (au) -0.139770942683 + 2 1 b : (au) -2.016058308572 --------------------------------------------------------------------------- - Sum occupied : (au) -4.181918581974 + Sum occupied : (au) -4.181486682874 =========================================================================== @@ -205,9 +205,9 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Iter MO residual Total energy Update --------------------------------------------------------------------------- - 0 1.732051e+00 -7.413768850997 -7.413769e+00 - 1 6.988028e-02 -7.465238166222 -5.146932e-02 - 2 1.757147e-02 -7.466159701874 -9.215357e-04 + 0 1.732051e+00 -7.413717983432 -7.413718e+00 + 1 6.988194e-02 -7.465195667947 -5.147768e-02 + 2 1.761882e-02 -7.466120009339 -9.243414e-04 --------------------------------------------------------------------------- SCF converged in 2 iterations! =========================================================================== @@ -238,20 +238,20 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s =========================================================================== Molecular Energy (final) --------------------------------------------------------------------------- - Kinetic energy : (au) 7.379879336100 - E-N energy : (au) -17.088404230909 - Coulomb energy : (au) 4.048665717366 - Exchange energy : (au) -0.442726670333 - X-C energy : (au) -1.363573854097 + Kinetic energy : (au) 7.379360595738 + E-N energy : (au) -17.087862854786 + Coulomb energy : (au) 4.048602662988 + Exchange energy : (au) -0.442716027914 + X-C energy : (au) -1.363504385365 N-N energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Electronic energy : (au) -7.466159701874 + Electronic energy : (au) -7.466120009339 Nuclear energy : (au) 0.000000000000 --------------------------------------------------------------------------- - Total energy : (au) -7.466159701874e+00 - : (kcal/mol) -4.685085947794e+03 - : (kJ/mol) -1.960239960557e+04 - : (eV) -2.031645554219e+02 + Total energy : (au) -7.466120009339e+00 + : (kcal/mol) -4.685061040352e+03 + : (kJ/mol) -1.960229539283e+04 + : (eV) -2.031634753330e+02 =========================================================================== @@ -260,11 +260,11 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s --------------------------------------------------------------------------- n Occ Spin : Epsilon --------------------------------------------------------------------------- - 0 1 a : (au) -2.055914592673 - 1 1 a : (au) -0.141077559714 - 2 1 b : (au) -2.045626855976 + 0 1 a : (au) -2.055700937945 + 1 1 a : (au) -0.141074704479 + 2 1 b : (au) -2.045701004499 --------------------------------------------------------------------------- - Sum occupied : (au) -4.242619008364 + Sum occupied : (au) -4.242476646924 =========================================================================== @@ -293,7 +293,7 @@ J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s *** *** *** Exiting MRChem *** *** *** -*** Wall time : 0h 0m 10s *** +*** Wall time : 0h 0m 22s *** *** *** *************************************************************************** diff --git a/tests/lih_core_hole/CMakeLists.txt b/tests/lih_core_hole/CMakeLists.txt new file mode 100644 index 000000000..68f96d409 --- /dev/null +++ b/tests/lih_core_hole/CMakeLists.txt @@ -0,0 +1,11 @@ +if(ENABLE_MPI) + set(_lih_core_hole_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +add_integration_test( + NAME "LiH_core_hole" + LABELS "mrchem;lih_core_hole;LiH_core_hole;dft;gga;energy" + COST 100 + LAUNCH_AGENT ${_lih_core_hole_launcher} + INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess + ) diff --git a/tests/lih_core_hole/initial_guess/.gitignore b/tests/lih_core_hole/initial_guess/.gitignore new file mode 100644 index 000000000..86d0cb272 --- /dev/null +++ b/tests/lih_core_hole/initial_guess/.gitignore @@ -0,0 +1,4 @@ +# Ignore everything in this directory +* +# Except this file +!.gitignore \ No newline at end of file diff --git a/tests/lih_core_hole/lih_exc.inp b/tests/lih_core_hole/lih_exc.inp new file mode 100644 index 000000000..f7e184cb9 --- /dev/null +++ b/tests/lih_core_hole/lih_exc.inp @@ -0,0 +1,28 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { +$coords +Li -3.787412196322 2.239543797522 0.016520727434 +H -6.044538550553 0.576167811227 1.170420150603 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) +} + +OrbitalOccupancies { + occupancies = "0 1 0" +} + +SCF { + run = true + guess_type = mw # Type of initial guess: none, mw, gto +} \ No newline at end of file diff --git a/tests/lih_core_hole/lih_gs.inp b/tests/lih_core_hole/lih_gs.inp new file mode 100644 index 000000000..6fc4c015f --- /dev/null +++ b/tests/lih_core_hole/lih_gs.inp @@ -0,0 +1,26 @@ +# vim:syntax=sh: + +world_prec = 1.0e-3 # Overall relative precision +world_size = 6 # Size of simulation box 2^n + +MPI { + numerically_exact = true # Guarantee identical results in MPI +} + +Molecule { +$coords +Li -3.787412196322 2.239543797522 0.016520727434 +H -6.044538550553 0.576167811227 1.170420150603 +$end +} + +WaveFunction { + method = PBE # Wave function method (HF or DFT) +} + +SCF { + run = false + localize = true # Use canonical of localized orbitals + write_orbitals = true + path_orbitals = initial_guess +} \ No newline at end of file diff --git a/tests/lih_core_hole/reference/lih_exc.json b/tests/lih_core_hole/reference/lih_exc.json new file mode 100644 index 000000000..80d09b18c --- /dev/null +++ b/tests/lih_core_hole/reference/lih_exc.json @@ -0,0 +1,432 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 0, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -3.787412196322, + 2.239543797522, + 0.016520727434 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -6.044538550553, + 0.576167811227, + 1.170420150603 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "lih_exc", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": false + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": true, + "rotate": true, + "screen": 12.0, + "type": "mw", + "zeta": 0 + }, + "occupancies": [ + { + "occupancy": [ + 1.0, + 0.0 + ], + "orbital": 0 + } + ], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "scf_solver": { + "checkpoint": false, + "deltascf_method": "none", + "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", + "file_chk": "checkpoint/phi_scf", + "final_prec": 0.001, + "helmholtz_prec": -1.0, + "kain": 5, + "localize": false, + "max_iter": 100, + "method": "DFT (PBE)", + "orbital_thrs": 0.01, + "relativity": "None", + "rotation": 0, + "start_prec": 0.001 + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -4.073619909235116, + 2.0286247074765114, + 0.1628372658138295 + ], + "charge": 0, + "dipole_moment": { + "dip-1": { + "magnitude": 4.118514152318164, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + -2.889162582969183, + 2.9014451879416967, + -0.44329923684325934 + ], + "vector_el": [ + 14.517612556548526, + -4.393354015850804, + -1.6632815697482948 + ], + "vector_nuc": [ + -17.40677513951771, + 7.2947992037925005, + 1.2199823329050354 + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -3.787412196322, + 2.239543797522, + 0.016520727434 + ] + }, + { + "symbol": "H", + "xyz": [ + -6.044538550553, + 0.576167811227, + 1.170420150603 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -3.1305488934107273, + -0.50841243560912 + ], + "occupation": [ + 1.0, + 2.0 + ], + "spin": [ + "p", + "p" + ], + "sum_occupied": -4.147373764628967 + }, + "orbital_positions": [ + [ + -3.7824439025742214, + 2.243196364482174, + 0.013998757132349186 + ], + [ + -5.367584326987152, + 1.0750788256843145, + 0.8246414063079728 + ] + ], + "scf_energy": { + "E_ee": 2.768745693540375, + "E_eext": 0.0, + "E_el": -6.549418054435595, + "E_en": -13.346945570992057, + "E_kin": 5.36062167961336, + "E_next": 0.0, + "E_nn": 0.9894513494461199, + "E_nuc": 0.9894513494461199, + "E_tot": -5.559966704989475, + "E_x": 0.0, + "E_xc": -1.331839856597274, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 2.6049547360367313, + "E_eext": 0.0, + "E_el": -6.368883521916403, + "E_en": -12.148695163046744, + "E_kin": 4.457659109402769, + "E_next": 0.0, + "E_nn": 0.9894513494461199, + "E_nuc": 0.9894513494461199, + "E_tot": -5.379432172470283, + "E_x": 0.0, + "E_xc": -1.2828022043091591, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "scf_solver": { + "converged": true, + "cycles": [ + { + "energy_terms": { + "E_ee": 2.657505596596471, + "E_eext": 0.0, + "E_el": -6.503674003553193, + "E_en": -12.706385326581241, + "E_kin": 4.844902439676041, + "E_next": 0.0, + "E_nn": 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"E_en": -13.346945570992057, + "E_kin": 5.36062167961336, + "E_next": 0.0, + "E_nn": 0.9894513494461199, + "E_nuc": 0.9894513494461199, + "E_tot": -5.559966704989475, + "E_x": 0.0, + "E_xc": -1.331839856597274, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -5.559966704989475, + "energy_update": 0.00014488031667792, + "mo_residual": 0.006044566939992554, + "wall_time": 1.147953986 + } + ], + "wall_time": 5.73950328 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/lih_core_hole/reference/lih_exc.out b/tests/lih_core_hole/reference/lih_exc.out new file mode 100644 index 000000000..0c58cfae2 --- /dev/null +++ b/tests/lih_core_hole/reference/lih_exc.out @@ -0,0 +1,311 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -3.787412 2.239544 0.016521 + 1 H : -6.044539 0.576168 1.170420 +--------------------------------------------------------------------------- + Center of mass : -4.073620 2.028625 0.162837 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +Warning: guess_orbitals(), line 424: Occupancies for alpha and beta orbitals are added together for restricted calculations +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Project MW molecular orbitals + Precision : 1.00000e-03 + Restricted : True + MO file : initial_guess/phi_p_scf +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1.500 + Beta electrons : 1.500 + Total electrons : 3.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 1.00 p : 9.999999504046e-01 + 1 2.00 p : 9.999999980941e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 4.457659109403 + E-N energy : (au) -12.148695163047 + Coulomb energy : (au) 2.604954736037 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -1.282802204309 + N-N energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Electronic energy : (au) -6.368883521916 + Nuclear energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Total energy : (au) -5.379432172470e+00 + : (kcal/mol) -3.375644653305e+03 + : (kJ/mol) -1.412369722943e+04 + : (eV) -1.463818066292e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 p : (au) -3.302726889048 + 1 2.00 p : (au) -0.407605747608 +--------------------------------------------------------------------------- + Sum occupied : (au) -4.117938384265 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize ground state orbitals + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Checkpointing : Off + Max iterations : 100 + KAIN solver : 5 + Localization : Off + Diagonalization : First two iterations + Start precision : 1.00000e-03 + Final precision : 1.00000e-03 + Helmholtz precision : Dynamic + Energy threshold : Off + Orbital threshold : 1.00000e-02 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Iter MO residual Total energy Update +--------------------------------------------------------------------------- + 0 1.414214e+00 -5.379432172470 -5.379432e+00 + 1 1.618553e-01 -5.514222654107 -1.347905e-01 + 2 8.569811e-02 -5.545265995748 -3.104334e-02 + 3 4.804409e-02 -5.554886935807 -9.620940e-03 + 4 6.086901e-02 -5.559821824673 -4.934889e-03 + 5 6.044567e-03 -5.559966704989 -1.448803e-04 +--------------------------------------------------------------------------- + SCF converged in 5 iterations! +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -3.787412 2.239544 0.016521 + 1 H : -6.044539 0.576168 1.170420 +--------------------------------------------------------------------------- + Center of mass : -4.073620 2.028625 0.162837 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 5.360621679613 + E-N energy : (au) -13.346945570992 + Coulomb energy : (au) 2.768745693540 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -1.331839856597 + N-N energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Electronic energy : (au) -6.549418054436 + Nuclear energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Total energy : (au) -5.559966704989e+00 + : (kcal/mol) -3.488931782856e+03 + : (kJ/mol) -1.459769057947e+04 + : (eV) -1.512944015243e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 p : (au) -3.130548893411 + 1 2.00 p : (au) -0.508412435609 +--------------------------------------------------------------------------- + Sum occupied : (au) -4.147373764629 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : -3.782444 2.243196 0.013999 + 1 2.00 : -5.367584 1.075079 0.824641 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : 14.517613 -4.393354 -1.663282 + Magnitude : (au) 15.258740 + : (Debye) 38.783848 +--------------------------------------------------------------------------- + Nuclear vector : -17.406775 7.294799 1.219982 + Magnitude : (au) 18.912913 + : (Debye) 48.071830 +--------------------------------------------------------------------------- + Total vector : -2.889163 2.901445 -0.443299 + Magnitude : (au) 4.118514 + : (Debye) 10.468219 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 7s *** +*** *** +*************************************************************************** + + diff --git a/tests/lih_core_hole/reference/lih_gs.json b/tests/lih_core_hole/reference/lih_gs.json new file mode 100644 index 000000000..e409aac2f --- /dev/null +++ b/tests/lih_core_hole/reference/lih_gs.json @@ -0,0 +1,295 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 0, + "coords": [ + { + "atom": "li", + "r_rms": 4.0992133976e-05, + "xyz": [ + -3.787412196322, + 2.239543797522, + 0.016520727434 + ] + }, + { + "atom": "h", + "r_rms": 2.6569547399e-05, + "xyz": [ + -6.044538550553, + 0.576167811227, + 1.170420150603 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": true, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 5, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "lih_gs", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.001, + "shared_memory": false, + "smooth_prec": 0.001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": false + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": true, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": true, + "rotate": true, + "screen": 12.0, + "type": "sad_gto", + "zeta": 0 + }, + "occupancies": [], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "write_orbitals": { + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf" + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + -4.073619909235116, + 2.0286247074765114, + 0.1628372658138295 + ], + "charge": 0, + "dipole_moment": { + "dip-1": { + "magnitude": 2.62001558525881, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + 1.9505388506215269, + 1.4372494938980669, + -0.9970926494087036 + ], + "vector_el": [ + 19.357313990139236, + -5.857549709894434, + -2.217074982313739 + ], + "vector_nuc": [ + -17.40677513951771, + 7.2947992037925005, + 1.2199823329050354 + ] + } + }, + "geometry": [ + { + "symbol": "Li", + "xyz": [ + -3.787412196322, + 2.239543797522, + 0.016520727434 + ] + }, + { + "symbol": "H", + "xyz": [ + -6.044538550553, + 0.576167811227, + 1.170420150603 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -1.853683797812744, + -0.07076131873743928 + ], + "occupation": [ + 2.0, + 2.0 + ], + "spin": [ + "p", + "p" + ], + "sum_occupied": -3.8488902331003665 + }, + "orbital_positions": [ + [ + -3.7857889667938767, + 2.2407384179906495, + 0.015694142002414705 + ], + [ + -5.892868028275742, + 0.6880364369565676, + 1.092843349154455 + ] + ], + "scf_energy": { + "E_ee": 5.737346014404489, + "E_eext": 0.0, + "E_el": -8.952914596320966, + "E_en": -20.444464823190827, + "E_kin": 8.013025500156616, + "E_next": 0.0, + "E_nn": 0.9894513494461199, + "E_nuc": 0.9894513494461199, + "E_tot": -7.963463246874846, + "E_x": 0.0, + "E_xc": -2.2588212876912435, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 8, + "routine": "mrchem.x", + "total_cores": 8, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 5.737346014404489, + "E_eext": 0.0, + "E_el": -8.952914596320966, + "E_en": -20.444464823190827, + "E_kin": 8.013025500156616, + "E_next": 0.0, + "E_nn": 0.9894513494461199, + "E_nuc": 0.9894513494461199, + "E_tot": -7.963463246874846, + "E_x": 0.0, + "E_xc": -2.2588212876912435, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/lih_core_hole/reference/lih_gs.out b/tests/lih_core_hole/reference/lih_gs.out new file mode 100644 index 000000000..d43e87fb7 --- /dev/null +++ b/tests/lih_core_hole/reference/lih_gs.out @@ -0,0 +1,271 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch mom_merged *** +*** Git commit hash 32739ee40f9efa2046d1 *** +*** Git commit author Niklas Goellmann *** +*** Git commit date Mon Oct 27 14:55:46 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 8 + Total cores : 8 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : OpenMP (8 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 5 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -3.787412 2.239544 0.016521 + 1 H : -6.044539 0.576168 1.170420 +--------------------------------------------------------------------------- + Center of mass : -4.073620 2.028625 0.162837 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Diagonalize SAD Hamiltonian + Precision : 1.00000e-03 + Screening : 1.20000e+01 StdDev + Restricted : True + Functional : LDA (SVWN5) + AO basis : 3-21G +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 2.000 + Beta electrons : 2.000 + Total electrons : 4.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2.00 p : 9.999994078777e-01 + 1 2.00 p : 9.999982308325e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : On +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 8.013025500157 + E-N energy : (au) -20.444464823191 + Coulomb energy : (au) 5.737346014404 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.258821287691 + N-N energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Electronic energy : (au) -8.952914596321 + Nuclear energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Total energy : (au) -7.963463246875e+00 + : (kcal/mol) -4.997148633767e+03 + : (kJ/mol) -2.090806988368e+04 + : (eV) -2.166968742664e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2.00 p : (au) -1.853683797813 + 1 2.00 p : (au) -0.070761318737 +--------------------------------------------------------------------------- + Sum occupied : (au) -3.848890233100 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Li : -3.787412 2.239544 0.016521 + 1 H : -6.044539 0.576168 1.170420 +--------------------------------------------------------------------------- + Center of mass : -4.073620 2.028625 0.162837 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 8.013025500157 + E-N energy : (au) -20.444464823191 + Coulomb energy : (au) 5.737346014404 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.258821287691 + N-N energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Electronic energy : (au) -8.952914596321 + Nuclear energy : (au) 0.989451349446 +--------------------------------------------------------------------------- + Total energy : (au) -7.963463246875e+00 + : (kcal/mol) -4.997148633767e+03 + : (kJ/mol) -2.090806988368e+04 + : (eV) -2.166968742664e+02 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2.00 p : (au) -1.853683797813 + 1 2.00 p : (au) -0.070761318737 +--------------------------------------------------------------------------- + Sum occupied : (au) -3.848890233100 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 2.00 : -3.785789 2.240738 0.015694 + 1 2.00 : -5.892868 0.688036 1.092843 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : 19.357314 -5.857550 -2.217075 + Magnitude : (au) 20.345317 + : (Debye) 51.712637 +--------------------------------------------------------------------------- + Nuclear vector : -17.406775 7.294799 1.219982 + Magnitude : (au) 18.912913 + : (Debye) 48.071830 +--------------------------------------------------------------------------- + Total vector : 1.950539 1.437249 -0.997093 + Magnitude : (au) 2.620016 + : (Debye) 6.659415 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 12s *** +*** *** +*************************************************************************** + + diff --git a/tests/lih_core_hole/test b/tests/lih_core_hole/test new file mode 100755 index 000000000..0cb6976bc --- /dev/null +++ b/tests/lih_core_hole/test @@ -0,0 +1,27 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +sys.path.append(str(Path(__file__).resolve().parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +filters = { + SUM_OCCUPIED: rel_tolerance(1.0e-6), + E_KIN: rel_tolerance(1.0e-6), + E_EN: rel_tolerance(1.0e-6), + E_EE: rel_tolerance(1.0e-6), + E_X: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-6), + E_EEXT: rel_tolerance(1.0e-6), + E_NEXT: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-6), +} + +ierr = run(options, input_file="lih_gs", filters=filters) +ierr = run(options, input_file="lih_exc", filters=filters) + +sys.exit(ierr) diff --git a/tests/na_psp/CMakeLists.txt b/tests/na_psp/CMakeLists.txt new file mode 100644 index 000000000..01ea642a9 --- /dev/null +++ b/tests/na_psp/CMakeLists.txt @@ -0,0 +1,12 @@ +if(ENABLE_MPI) + set(_li_pp_scf_hf_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +configure_file(${CMAKE_CURRENT_SOURCE_DIR}/psppar.Na ${CMAKE_CURRENT_BINARY_DIR}/psppar.Na COPYONLY) + +add_integration_test( + NAME "Na_PP_SCF_HF" + LABELS "mrchem;hf;na;pp;psp;Na_PP_SCF_HF" + COST 100 + LAUNCH_AGENT ${_li_pp_scf_hf_launcher} + ) diff --git a/tests/na_psp/na_pp.inp b/tests/na_psp/na_pp.inp new file mode 100644 index 000000000..2f1b15016 --- /dev/null +++ b/tests/na_psp/na_pp.inp @@ -0,0 +1,27 @@ +world_prec = 1e-04 +world_unit = bohr + +Pseudopotential { +$pp_files +{ +"Na": "psppar.Na" +} +$end +} + +SCF { + initial_mixing_steps = 2 +} + +Molecule { +charge = 0 +multiplicity = 2 +$coords +Na 0.0 0.0 0.0 +$end +} + +WaveFunction { + method = pbe + restricted = false +} diff --git a/tests/na_psp/psppar.Na b/tests/na_psp/psppar.Na new file mode 100644 index 000000000..185a101b1 --- /dev/null +++ b/tests/na_psp/psppar.Na @@ -0,0 +1,10 @@ +spin-polarized 1 2.840 5.800 method, ncov, rcov(1)..... rprb + 11.000 1.000 20240517 zatom, zion, date (yymmdd) + 12 -101130 1 0 2002 0 pspcod, ixc, lmax, lloc, mmax, r2well + 0.74992371181661666E+00 2 -0.73922988830947434E+00 -0.17200692542020442E-01 rloc nloc c1 .. cnloc + 2 nsep + 0.71253587718930422E+00 2 0.36500719706030740E+01 -0.10234907743014798E+01 s-projector + 0.75223776795613462E+00 + 0.90000000000000002E+00 1 0.43140023711965114E+00 p-projector + 0.00000000000000000E+00 + 0.59415010300691062E+00 0.35646467575393076E+00 rcore, qcore (nlcc) diff --git a/tests/na_psp/reference/na_pp.json b/tests/na_psp/reference/na_pp.json new file mode 100644 index 000000000..aeba2efe2 --- /dev/null +++ b/tests/na_psp/reference/na_pp.json @@ -0,0 +1,489 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 0, + "coords": [ + { + "atom": "na", + "r_rms": 5.5699159416e-05, + "xyz": [ + 0.0, + 0.0, + 0.0 + ] + } + ], + "multiplicity": 2, + "pseudopotentials": { + "pp_list": [ + { + "file": "psppar.Na", + "pseuodopotential": { + "local": { + "alpha_pp": 0.9429049515898766, + "c": [ + -0.7392298883094743, + -0.017200692542020442 + ], + "nloc": 2, + "rloc": 0.7499237118166167 + }, + "nlcc": { + "qcore": 0.35646467575393076, + "rcore": 0.5941501030069106 + }, + "nonlocal": { + "dim_h": [ + 2, + 1 + ], + "h": [ + [ + [ + 3.650071970603074, + -1.0234907743014798 + ], + [ + -1.0234907743014798, + 0.7522377679561346 + ] + ], + [ + [ + 0.43140023711965114 + ] + ] + ], + "nsep": 2, + "rl": [ + 0.7125358771893042, + 0.9 + ] + }, + "zeff": 1.0, + "zion": 11.0 + }, + "use_pp": true + } + ], + "pp_prec": 0.0001, + "use_pp": true + } + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": false, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 6, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "na_pp", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.0001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.0001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.0001, + "shared_memory": false, + "smooth_prec": 0.0001 + }, + "pseudopotential": { + "pp_prec": 0.0001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": true + } + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "initial_mixing_step_size": 0.4, + "initial_mixing_steps": 2, + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "None", + "restricted": false, + "rotate": true, + "screen": 12.0, + "type": "sad_gto", + "zeta": 0 + }, + "occupancies": [], + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.0001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "scf_solver": { + "checkpoint": false, + "deltascf_method": "none", + "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", + "file_chk": "checkpoint/phi_scf", + "final_prec": 0.0001, + "helmholtz_prec": -1.0, + "kain": 5, + "localize": false, + "max_iter": 100, + "method": "DFT (PBE)", + "orbital_thrs": 0.001, + "relativity": "None", + "rotation": 0, + "start_prec": 0.0001 + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + 0.0, + 0.0, + 0.0 + ], + "charge": 0, + "dipole_moment": { + "dip-1": { + "magnitude": 1.5672373863426974e-12, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + 0.0, + 0.0, + 0.0 + ], + "vector_el": [ + 0.0, + 0.0, + 0.0 + ], + "vector_nuc": [ + 0.0, + 0.0, + 0.0 + ] + } + }, + "geometry": [ + { + "symbol": "Na", + "xyz": [ + 0.0, + 0.0, + 0.0 + ] + } + ], + "multiplicity": 2, + "orbital_energies": { + "energy": [ + -0.1078703747219141 + ], + "occupation": [ + 1.0 + ], + "spin": [ + "a" + ], + "sum_occupied": -0.1078703747219141 + }, + "orbital_positions": [ + [ + 1.5986061292256477e-14, + 1.6316206896143974e-14, + 1.5126096655726583e-14 + ] + ], + "scf_energy": { + "E_ee": 0.10870801721523066, + "E_eext": 0.0, + "E_el": -2.4600245627568893, + "E_en": -0.29040527100228086, + "E_kin": 0.07057004477564259, + "E_next": 0.0, + "E_nl": 0.04371754359646685, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.4600245627568893, + "E_x": 0.0, + "E_xc": -2.3926148973419488, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 12, + "routine": "mrchem.x", + "total_cores": 12, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 0.09362489628691062, + "E_eext": 0.0, + "E_el": -2.3719291711779023, + "E_en": -0.26297872889054313, + "E_kin": 0.05328013571502673, + "E_next": 0.0, + "E_nl": 0.03867964745182416, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.3719291711779023, + "E_x": 0.0, + "E_xc": -2.294535121741121, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "scf_solver": { + "converged": true, + "cycles": [ + { + "energy_terms": { + "E_ee": 0.10547184576383632, + "E_eext": 0.0, + "E_el": -2.4595218651136435, + "E_en": -0.28553211341507356, + "E_kin": 0.06674242135230223, + "E_next": 0.0, + "E_nl": 0.04311088976424449, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.4595218651136435, + "E_x": 0.0, + "E_xc": -2.389314908578953, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.4595218651136435, + "energy_update": 0.0875926939357412, + "mo_residual": 0.1508630058136053, + "wall_time": 1.684293592 + }, + { + "energy_terms": { + "E_ee": 0.1078518150250594, + "E_eext": 0.0, + "E_el": -2.459985725030543, + "E_en": -0.28957857667259324, + "E_kin": 0.06910212004757715, + "E_next": 0.0, + "E_nl": 0.044579049748529075, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.459985725030543, + "E_x": 0.0, + "E_xc": -2.3919401331791152, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.459985725030543, + "energy_update": 0.00046385991689934514, + "mo_residual": 0.034293226454437664, + "wall_time": 1.195824973 + }, + { + "energy_terms": { + "E_ee": 0.10841133331742463, + "E_eext": 0.0, + "E_el": -2.460023425840998, + "E_en": -0.28991837220933114, + "E_kin": 0.07033820810546251, + "E_next": 0.0, + "E_nl": 0.0434101582135448, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.460023425840998, + "E_x": 0.0, + "E_xc": -2.392264753268099, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.460023425840998, + "energy_update": 3.7700810455287836e-05, + "mo_residual": 0.010296018497819913, + "wall_time": 1.199243244 + }, + { + "energy_terms": { + "E_ee": 0.10875791026050367, + "E_eext": 0.0, + "E_el": -2.46003180244023, + "E_en": -0.2907033890909847, + "E_kin": 0.07041335686721345, + "E_next": 0.0, + "E_nl": 0.04427678898718465, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.46003180244023, + "E_x": 0.0, + "E_xc": -2.392776469464147, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.46003180244023, + "energy_update": 8.376599232029491e-06, + "mo_residual": 0.00484467201558301, + "wall_time": 1.209269596 + }, + { + "energy_terms": { + "E_ee": 0.10871432583720403, + "E_eext": 0.0, + "E_el": -2.460027071169106, + "E_en": -0.29043341655288885, + "E_kin": 0.07057768939219052, + "E_next": 0.0, + "E_nl": 0.0437417313310181, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.460027071169106, + "E_x": 0.0, + "E_xc": -2.3926274011766298, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.460027071169106, + "energy_update": 4.731271124214231e-06, + "mo_residual": 0.0011009366062441459, + "wall_time": 1.178995091 + }, + { + "energy_terms": { + "E_ee": 0.10870801721523066, + "E_eext": 0.0, + "E_el": -2.4600245627568893, + "E_en": -0.29040527100228086, + "E_kin": 0.07057004477564259, + "E_next": 0.0, + "E_nl": 0.04371754359646685, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -2.4600245627568893, + "E_x": 0.0, + "E_xc": -2.3926148973419488, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -2.4600245627568893, + "energy_update": 2.5084122166063594e-06, + "mo_residual": 0.00011402142764832909, + "wall_time": 1.243582214 + } + ], + "wall_time": 7.713428446 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/na_psp/reference/na_pp.out b/tests/na_psp/reference/na_pp.out new file mode 100644 index 000000000..0b62332ad --- /dev/null +++ b/tests/na_psp/reference/na_pp.out @@ -0,0 +1,312 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch pseudopotential_rebase *** +*** Git commit hash abcad50a25b321c6d1bb *** +*** Git commit author Moritz Gubler *** +*** Git commit date Mon Feb 2 17:29:32 2026 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 12 + Total cores : 12 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : cec3cc96d578cdf77e8e + Git commit author : Niklas Göllmann + Git commit date : Tue Jan 6 16:29:30 2026 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : MPI/OpenMP (12 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 6 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 2 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Na : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.000000 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Diagonalize NAO Hamiltonian with optional mixing + Mixing steps : 2 + Mixing step size : 4.00000e-01 + Precision : 1.00000e-03 + Restricted : False + Functional : LDA (SVWN5) +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + + Mixing iteration : 0 + Mixing iteration : 1 + Initial LDA energy : au -2.3498775437 +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1.000 + Beta electrons : 0.000 + Total electrons : 1.000 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 1.00 a : 9.999999414905e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 0.053280135715 + E-N energy : (au) -0.262978728891 + Coulomb energy : (au) 0.093624896287 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.294535121741 + N-N energy : (au) 0.000000000000 + Non-local pp energy : (au) 0.038679647452 +--------------------------------------------------------------------------- + Electronic energy : (au) -2.371929171178 + Nuclear energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Total energy : (au) -2.371929171178e+00 + : (kcal/mol) -1.488408026721e+03 + : (kJ/mol) -6.227499183799e+03 + : (eV) -6.454348082505e+01 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -0.127283250600 +--------------------------------------------------------------------------- + Sum occupied : (au) -0.127283250600 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize ground state orbitals + Method : DFT (PBE) + Relativity : None + Environment : None + External fields : None + Checkpointing : Off + Max iterations : 100 + KAIN solver : 5 + Localization : Off + Diagonalization : First two iterations + Start precision : 1.00000e-04 + Final precision : 1.00000e-04 + Helmholtz precision : Dynamic + Energy threshold : Off + Orbital threshold : 1.00000e-03 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Iter MO residual Total energy Update +--------------------------------------------------------------------------- + 0 1.000000e+00 -2.371929171178 -2.371929e+00 + 1 1.508630e-01 -2.459521865114 -8.759269e-02 + 2 3.429323e-02 -2.459985725031 -4.638599e-04 + 3 1.029602e-02 -2.460023425841 -3.770081e-05 + 4 4.844672e-03 -2.460031802440 -8.376599e-06 + 5 1.100937e-03 -2.460027071169 4.731271e-06 + 6 1.140214e-04 -2.460024562757 2.508412e-06 +--------------------------------------------------------------------------- + SCF converged in 6 iterations! +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 0 + Multiplicity : 2 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Na : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.000000 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 0.070570044776 + E-N energy : (au) -0.290405271002 + Coulomb energy : (au) 0.108708017215 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -2.392614897342 + N-N energy : (au) 0.000000000000 + Non-local pp energy : (au) 0.043717543596 +--------------------------------------------------------------------------- + Electronic energy : (au) -2.460024562757 + Nuclear energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Total energy : (au) -2.460024562757e+00 + : (kcal/mol) -1.543688719558e+03 + : (kJ/mol) -6.458793602630e+03 + : (eV) -6.694067855180e+01 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 1.00 a : (au) -0.107870374722 +--------------------------------------------------------------------------- + Sum occupied : (au) -0.107870374722 +=========================================================================== + + +=========================================================================== + Orbital Positions +--------------------------------------------------------------------------- + Index Occ : x y z +--------------------------------------------------------------------------- + 0 1.00 : 0.000000 0.000000 0.000000 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +--------------------------------------------------------------------------- + Nuclear vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +--------------------------------------------------------------------------- + Total vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 10s *** +*** *** +*************************************************************************** + + diff --git a/tests/na_psp/test b/tests/na_psp/test new file mode 100755 index 000000000..7686d23a2 --- /dev/null +++ b/tests/na_psp/test @@ -0,0 +1,30 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +sys.path.append(str(Path(__file__).resolve().parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +rel_tolerances = 1.0e-4 + +filters = { + SUM_OCCUPIED: rel_tolerance(rel_tolerances), + E_KIN: rel_tolerance(rel_tolerances), + E_EN: rel_tolerance(rel_tolerances), + E_EE: rel_tolerance(rel_tolerances), + E_X: rel_tolerance(rel_tolerances), + E_XC: rel_tolerance(rel_tolerances), + E_EEXT: rel_tolerance(rel_tolerances), + E_NEXT: rel_tolerance(rel_tolerances), + E_EL: rel_tolerance(rel_tolerances), +} + +print(options) +ierr = run(options, input_file="na_pp", filters=filters) + + +sys.exit(ierr) diff --git a/tests/ne_zora_scf_pbe/CMakeLists.txt b/tests/ne_zora_scf_pbe/CMakeLists.txt new file mode 100644 index 000000000..558910a5a --- /dev/null +++ b/tests/ne_zora_scf_pbe/CMakeLists.txt @@ -0,0 +1,10 @@ +if(ENABLE_MPI) + set(_ne_zora_scf_pbe_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1") +endif() + +add_integration_test( + NAME "Ne_ZORA_SCF_PBE" + LABELS "mrchem;ne_zora_scf_pbe;Ne_ZORA_SCF_PBE;energy;pbe;scf;zora;ne;neon" + COST 100 + LAUNCH_AGENT ${_ne_zora_scf_pbe_launcher} + ) diff --git a/tests/ne_zora_scf_pbe/ne.inp b/tests/ne_zora_scf_pbe/ne.inp new file mode 100644 index 000000000..1f339e3f7 --- /dev/null +++ b/tests/ne_zora_scf_pbe/ne.inp @@ -0,0 +1,17 @@ +world_prec = 1e-4 +world_unit = bohr + +WaveFunction { + method = pbe + relativity = zora + restricted = true +} + +Molecule { +multiplicity = 1 +charge = 8 +$coords +Ne 0.00000000 0.00000000 0.00000000 +$end +} + diff --git a/tests/ne_zora_scf_pbe/reference/ne.json b/tests/ne_zora_scf_pbe/reference/ne.json new file mode 100644 index 000000000..e8385e949 --- /dev/null +++ b/tests/ne_zora_scf_pbe/reference/ne.json @@ -0,0 +1,397 @@ +{ + "input": { + "constants": { + "N_a": 6.02214076e+23, + "angstrom2bohrs": 1.8897261246257702, + "boltzmann_constant": 1.380649e-23, + "dipmom_au2debye": 2.5417464739297717, + "e0": 8.8541878128e-12, + "electron_g_factor": -2.00231930436256, + "elementary_charge": 1.602176634e-19, + "fine_structure_constant": 0.0072973525693, + "hartree2ev": 27.211386245988, + "hartree2kcalmol": 627.5094740630558, + "hartree2kjmol": 2625.4996394798254, + "hartree2simagnetizability": 78.9451185, + "hartree2wavenumbers": 219474.6313632, + "light_speed": 137.035999084, + "meter2bohr": 18897261246.2577 + }, + "geom_opt": { + "init_step_size": -0.5, + "max_force_component": 0.005, + "max_history_length": 10, + "max_iter": 100, + "minimal_step_size": 0.01, + "run": false, + "subspace_tolerance": 0.001, + "use_previous_guess": false + }, + "molecule": { + "charge": 8, + "coords": [ + { + "atom": "ne", + "r_rms": 5.3654104231e-05, + "xyz": [ + 0.0, + 0.0, + 0.0 + ] + } + ], + "multiplicity": 1 + }, + "mpi": { + "bank_per_node": -1, + "bank_size": -1, + "numerically_exact": false, + "omp_threads": -1, + "shared_memory_size": 10000, + "use_omp_num_threads": false + }, + "mra": { + "basis_order": 6, + "basis_type": "interpolating", + "boxes": [ + 2, + 2, + 2 + ], + "corner": [ + -1, + -1, + -1 + ], + "max_scale": 20, + "min_scale": -5 + }, + "printer": { + "file_name": "ne", + "print_constants": false, + "print_level": 0, + "print_mpi": false, + "print_prec": 6, + "print_width": 75 + }, + "rsp_calculations": {}, + "scf_calculation": { + "fock_operator": { + "coulomb_operator": { + "poisson_prec": 0.0001, + "shared_memory": false + }, + "exchange_operator": { + "exchange_prec": -1.0, + "poisson_prec": 0.0001 + }, + "kinetic_operator": { + "derivative": "abgv_55" + }, + "nuclear_operator": { + "nuclear_model": "point_like", + "proj_prec": 0.0001, + "shared_memory": false, + "smooth_prec": 0.0001 + }, + "xc_operator": { + "shared_memory": false, + "xc_functional": { + "cutoff": 0.0, + "functionals": [ + { + "coef": 1.0, + "name": "pbe" + } + ], + "spin": false + } + }, + "zora_operator": { + "azora_potential_path": "none", + "include_coulomb": true, + "include_nuclear": true, + "include_xc": true, + "isAZORA": false + } + }, + "initial_guess": { + "environment": "None", + "external_field": "None", + "file_CUBE_a": "cube_vectors/CUBE_a_vector.json", + "file_CUBE_b": "cube_vectors/CUBE_b_vector.json", + "file_CUBE_p": "cube_vectors/CUBE_p_vector.json", + "file_basis": "initial_guess/mrchem.bas", + "file_chk": "checkpoint/phi_scf", + "file_gto_a": "initial_guess/mrchem.moa", + "file_gto_b": "initial_guess/mrchem.mob", + "file_gto_p": "initial_guess/mrchem.mop", + "file_phi_a": "initial_guess/phi_a_scf", + "file_phi_b": "initial_guess/phi_b_scf", + "file_phi_p": "initial_guess/phi_p_scf", + "localize": false, + "method": "DFT (PBE)", + "prec": 0.001, + "relativity": "ZORA (V_nuc + J + V_xc)", + "restricted": true, + "rotate": true, + "screen": 12.0, + "type": "sad_gto", + "zeta": 0 + }, + "properties": { + "dipole_moment": { + "dip-1": { + "operator": "h_e_dip", + "precision": 0.0001, + "r_O": [ + 0.0, + 0.0, + 0.0 + ] + } + } + }, + "scf_solver": { + "checkpoint": false, + "energy_thrs": -1.0, + "environment": "None", + "external_field": "None", + "file_chk": "checkpoint/phi_scf", + "final_prec": 0.0001, + "helmholtz_prec": -1.0, + "kain": 5, + "localize": false, + "max_iter": 100, + "method": "DFT (PBE)", + "orbital_thrs": 0.001, + "relativity": "ZORA (V_nuc + J + V_xc)", + "rotation": 0, + "start_prec": 0.0001 + } + }, + "schema_name": "mrchem_input", + "schema_version": 1 + }, + "output": { + "properties": { + "center_of_mass": [ + 0.0, + 0.0, + 0.0 + ], + "charge": 8, + "dipole_moment": { + "dip-1": { + "magnitude": 1.540406118221172e-11, + "r_O": [ + 0.0, + 0.0, + 0.0 + ], + "vector": [ + -8.747230296555107e-12, + -8.847522581831765e-12, + -9.082533083249809e-12 + ], + "vector_el": [ + 0.0, + 0.0, + 0.0 + ], + "vector_nuc": [ + -8.743397180732272e-12, + -8.843104185032358e-12, + -9.081423980787456e-12 + ] + } + }, + "geometry": [ + { + "symbol": "Ne", + "xyz": [ + 0.0, + 0.0, + 0.0 + ] + } + ], + "multiplicity": 1, + "orbital_energies": { + "energy": [ + -41.732808427162894 + ], + "occupation": [ + 2.0 + ], + "spin": [ + "p" + ], + "sum_occupied": -83.46561685432579 + }, + "scf_energy": { + "E_ee": 12.036291260801985, + "E_eext": 0.0, + "E_el": -93.86139384417066, + "E_en": -193.72050226267993, + "E_kin": 93.77358468351581, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.86139384417066, + "E_x": 0.0, + "E_xc": -5.950767525808537, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + } + }, + "provenance": { + "creator": "MRChem", + "mpi_processes": 1, + "nthreads": 12, + "routine": "mrchem.x", + "total_cores": 12, + "version": "1.2.0-alpha" + }, + "rsp_calculations": null, + "scf_calculation": { + "initial_energy": { + "E_ee": 11.875904956026957, + "E_eext": 0.0, + "E_el": -93.39238219158884, + "E_en": -190.57667017819753, + "E_kin": 91.18045994627053, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.39238219158884, + "E_x": 0.0, + "E_xc": -5.872076915688791, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "scf_solver": { + "converged": true, + "cycles": [ + { + "energy_terms": { + "E_ee": 11.943903298728333, + "E_eext": 0.0, + "E_el": -93.84738110441064, + "E_en": -192.01509753712406, + "E_kin": 92.12798743869443, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.84738110441064, + "E_x": 0.0, + "E_xc": -5.904174304709343, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -93.84738110441064, + "energy_update": 0.45499891282180727, + "mo_residual": 0.02577637946554216, + "wall_time": 2.992219314 + }, + { + "energy_terms": { + "E_ee": 11.991318582945436, + "E_eext": 0.0, + "E_el": -93.85934486486761, + "E_en": -192.92142962885217, + "E_kin": 92.99894668329611, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.85934486486761, + "E_x": 0.0, + "E_xc": -5.928180502256991, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -93.85934486486761, + "energy_update": 0.011963760456964678, + "mo_residual": 0.005189796123683615, + "wall_time": 2.257701422 + }, + { + "energy_terms": { + "E_ee": 12.014990944197777, + "E_eext": 0.0, + "E_el": -93.8609339231424, + "E_en": -193.35047976885153, + "E_kin": 93.41466448866952, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.8609339231424, + "E_x": 0.0, + "E_xc": -5.940109587158161, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -93.8609339231424, + "energy_update": 0.0015890582747886128, + "mo_residual": 0.0018230252148713126, + "wall_time": 2.216495244 + }, + { + "energy_terms": { + "E_ee": 12.035018489943631, + "E_eext": 0.0, + "E_el": -93.86138637266376, + "E_en": -193.70202848807907, + "E_kin": 93.75577410968187, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.86138637266376, + "E_x": 0.0, + "E_xc": -5.9501504842101856, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -93.86138637266376, + "energy_update": 0.00045244952136158645, + "mo_residual": 0.0014276673693225399, + "wall_time": 2.30197011 + }, + { + "energy_terms": { + "E_ee": 12.036291260801985, + "E_eext": 0.0, + "E_el": -93.86139384417066, + "E_en": -193.72050226267993, + "E_kin": 93.77358468351581, + "E_next": 0.0, + "E_nn": 0.0, + "E_nuc": 0.0, + "E_tot": -93.86139384417066, + "E_x": 0.0, + "E_xc": -5.950767525808537, + "Er_el": 0.0, + "Er_nuc": 0.0, + "Er_tot": 0.0 + }, + "energy_total": -93.86139384417066, + "energy_update": 7.4715069047215366e-06, + "mo_residual": 0.00010936133380785835, + "wall_time": 2.265129102 + } + ], + "wall_time": 12.03733132 + }, + "success": true + }, + "schema_name": "mrchem_output", + "schema_version": 1, + "success": true + } +} diff --git a/tests/ne_zora_scf_pbe/reference/ne.out b/tests/ne_zora_scf_pbe/reference/ne.out new file mode 100644 index 000000000..69cfaf446 --- /dev/null +++ b/tests/ne_zora_scf_pbe/reference/ne.out @@ -0,0 +1,297 @@ + + +*************************************************************************** +*** *** +*** *** +*** __ __ ____ ____ _ *** +*** | \/ | _ \ / ___| |__ ___ _ __ ___ *** +*** | |\/| | |_) | | | '_ \ / _ \ '_ ` _ \ *** +*** | | | | _ <| |___| | | | __/ | | | | | *** +*** |_| |_|_| \_\\____|_| |_|\___|_| |_| |_| *** +*** *** +*** VERSION 1.2.0-alpha *** +*** *** +*** Git branch zoratests *** +*** Git commit hash fa60d69e1b1c008f1739 *** +*** Git commit author Moritz Gubler *** +*** Git commit date Tue Dec 9 11:40:09 2025 +0100 *** +*** *** +*** Contact: luca.frediani@uit.no *** +*** *** +*** Radovan Bast Magnar Bjorgve *** +*** Roberto Di Remigio Antoine Durdek *** +*** Luca Frediani Gabriel Gerez *** +*** Stig Rune Jensen Jonas Juselius *** +*** Rune Monstad Peter Wind *** +*** *** +*************************************************************************** + +--------------------------------------------------------------------------- + + MPI processes : (no bank) 1 + OpenMP threads : 12 + Total cores : 12 + +--------------------------------------------------------------------------- + +XCFun DFT library Copyright 2009-2020 Ulf Ekstrom and contributors. +See http://dftlibs.org/xcfun/ for more information. + +This is free software; see the source code for copying conditions. +There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or +FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. +Scientific users of this library should cite +U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; +J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s + +--------------------------------------------------------------------------- + + MRCPP version : 1.6.0-alpha + Git branch : HEAD + Git commit hash : 0ee9e45da8d65f98a274 + Git commit author : Luca Frediani + Git commit date : Tue Nov 25 11:57:17 2025 +0100 + + Linear algebra : EIGEN v3.4.0 + Parallelization : MPI/OpenMP (12 threads) + +--------------------------------------------------------------------------- + + + +=========================================================================== + MultiResolution Analysis +--------------------------------------------------------------------------- + polynomial order : 6 + polynomial type : Interpolating +--------------------------------------------------------------------------- + total boxes : 8 + boxes : [ 2 2 2 ] + unit lengths : [ 32.00000 32.00000 32.00000 ] + scaling factor : [ 1.00000 1.00000 1.00000 ] + lower bounds : [ -32.00000 -32.00000 -32.00000 ] + upper bounds : [ 32.00000 32.00000 32.00000 ] + total length : [ 64.00000 64.00000 64.00000 ] +=========================================================================== + + + +*************************************************************************** +*** *** +*** Initializing Molecule *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 8 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Ne : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.000000 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Initial Guess Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial orbitals + Method : Diagonalize SAD Hamiltonian + Precision : 1.00000e-03 + Screening : 1.20000e+01 StdDev + Restricted : True + Functional : LDA (SVWN5) + AO basis : 3-21G +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Orbitals +--------------------------------------------------------------------------- + Alpha electrons : 1 + Beta electrons : 1 + Total electrons : 2 +--------------------------------------------------------------------------- + n Occ Spin : Norm +--------------------------------------------------------------------------- + 0 2 p : 9.999999999933e-01 +=========================================================================== + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Compute initial energy + Method : DFT (PBE) + Relativity : ZORA (V_nuc + J + V_xc) + Environment : None + External fields : None + Precision : 1.00000e-03 + Localization : Off +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Molecular Energy (initial) +--------------------------------------------------------------------------- + Kinetic energy : (au) 91.180459946271 + E-N energy : (au) -190.576670178198 + Coulomb energy : (au) 11.875904956027 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -5.872076915689 + N-N energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Electronic energy : (au) -93.392382191589 + Nuclear energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Total energy : (au) -9.339238219159e+01 + : (kcal/mol) -5.860460463054e+04 + : (kJ/mol) -2.452016657742e+05 + : (eV) -2.541336184248e+03 +=========================================================================== + + +=========================================================================== + Orbital Energies (initial) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -41.567482932533 +--------------------------------------------------------------------------- + Sum occupied : (au) -83.134965865065 +=========================================================================== + + + +*************************************************************************** +*** *** +*** Computing Ground State Wavefunction *** +*** *** +*************************************************************************** + + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Calculation : Optimize ground state orbitals + Method : DFT (PBE) + Relativity : ZORA (V_nuc + J + V_xc) + Environment : None + External fields : None + Checkpointing : Off + Max iterations : 100 + KAIN solver : 5 + Localization : Off + Diagonalization : First two iterations + Start precision : 1.00000e-04 + Final precision : 1.00000e-04 + Helmholtz precision : Dynamic + Energy threshold : Off + Orbital threshold : 1.00000e-03 +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + + +=========================================================================== + Iter MO residual Total energy Update +--------------------------------------------------------------------------- + 0 1.000000e+00 -93.392382191589 -9.339238e+01 + 1 2.577638e-02 -93.847381104411 -4.549989e-01 + 2 5.189796e-03 -93.859344864868 -1.196376e-02 + 3 1.823025e-03 -93.860933923142 -1.589058e-03 + 4 1.427667e-03 -93.861386372664 -4.524495e-04 + 5 1.093613e-04 -93.861393844171 -7.471507e-06 +--------------------------------------------------------------------------- + SCF converged in 5 iterations! +=========================================================================== + + + +*************************************************************************** +*** *** +*** Printing Molecular Properties *** +*** *** +*************************************************************************** + + +=========================================================================== + Molecule +--------------------------------------------------------------------------- + Charge : 8 + Multiplicity : 1 +--------------------------------------------------------------------------- + N Atom : x y z +--------------------------------------------------------------------------- + 0 Ne : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Center of mass : 0.000000 0.000000 0.000000 +=========================================================================== + + +=========================================================================== + Molecular Energy (final) +--------------------------------------------------------------------------- + Kinetic energy : (au) 93.773584683516 + E-N energy : (au) -193.720502262680 + Coulomb energy : (au) 12.036291260802 + Exchange energy : (au) 0.000000000000 + X-C energy : (au) -5.950767525809 + N-N energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Electronic energy : (au) -93.861393844171 + Nuclear energy : (au) 0.000000000000 +--------------------------------------------------------------------------- + Total energy : (au) -9.386139384417e+01 + : (kcal/mol) -5.889891388598e+04 + : (kJ/mol) -2.464330556989e+05 + : (eV) -2.554098641481e+03 +=========================================================================== + + +=========================================================================== + Orbital Energies (final) +--------------------------------------------------------------------------- + n Occ Spin : Epsilon +--------------------------------------------------------------------------- + 0 2 p : (au) -41.732808427163 +--------------------------------------------------------------------------- + Sum occupied : (au) -83.465616854326 +=========================================================================== + + +=========================================================================== + Dipole Moment (dip-1) +--------------------------------------------------------------------------- + r_O : 0.000000 0.000000 0.000000 +--------------------------------------------------------------------------- + Electronic vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +--------------------------------------------------------------------------- + Nuclear vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +--------------------------------------------------------------------------- + Total vector : -0.000000 -0.000000 -0.000000 + Magnitude : (au) 0.000000 + : (Debye) 0.000000 +=========================================================================== + + + + +*************************************************************************** +*** *** +*** Exiting MRChem *** +*** *** +*** Wall time : 0h 0m 19s *** +*** *** +*************************************************************************** + + diff --git a/tests/ne_zora_scf_pbe/test b/tests/ne_zora_scf_pbe/test new file mode 100755 index 000000000..7f301cdd2 --- /dev/null +++ b/tests/ne_zora_scf_pbe/test @@ -0,0 +1,26 @@ +#!/usr/bin/env python3 + +import sys +from pathlib import Path + +sys.path.append(str(Path(__file__).resolve().parents[1])) + +from tester import * # isort:skip + +options = script_cli() + +filters = { + SUM_OCCUPIED: rel_tolerance(1.0e-6), + E_KIN: rel_tolerance(1.0e-6), + E_EN: rel_tolerance(1.0e-6), + E_EE: rel_tolerance(1.0e-6), + E_X: rel_tolerance(1.0e-6), + E_XC: rel_tolerance(1.0e-6), + E_EEXT: rel_tolerance(1.0e-6), + E_NEXT: rel_tolerance(1.0e-6), + E_EL: rel_tolerance(1.0e-6), +} + +ierr = run(options, input_file="ne", filters=filters) + +sys.exit(ierr) diff --git a/tests/qmfunctions/CMakeLists.txt b/tests/qmfunctions/CMakeLists.txt index 8cfda062e..1b6320cbc 100644 --- a/tests/qmfunctions/CMakeLists.txt +++ b/tests/qmfunctions/CMakeLists.txt @@ -4,6 +4,12 @@ target_sources(mrchem-tests ${CMAKE_CURRENT_SOURCE_DIR}/density.cpp ${CMAKE_CURRENT_SOURCE_DIR}/orbital.cpp ${CMAKE_CURRENT_SOURCE_DIR}/orbital_vector.cpp + ${CMAKE_CURRENT_SOURCE_DIR}/spherical_harmonics.cpp + ) + +add_Catch_test( + NAME spherical_harmonics + LABELS "spherical_harmonics" ) add_Catch_test( diff --git a/tests/qmfunctions/density.cpp b/tests/qmfunctions/density.cpp index ef17aef85..e0ec6e258 100644 --- a/tests/qmfunctions/density.cpp +++ b/tests/qmfunctions/density.cpp @@ -37,26 +37,24 @@ namespace density_tests { TEST_CASE("Density", "[density]") { const double prec = 1.0e-3; - const double thrs = 1.0e-12; SECTION("calc density") { OrbitalVector Phi; for (int i = 0; i < 5; i++) Phi.push_back(Orbital(SPIN::Alpha)); for (int i = 0; i < 2; i++) Phi.push_back(Orbital(SPIN::Beta)); - Phi.distribute(); HydrogenFunction s1(1, 0, 0); HydrogenFunction s2(2, 0, 0); HydrogenFunction px(2, 1, 0); HydrogenFunction py(2, 1, 1); HydrogenFunction pz(2, 1, 2); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], s1, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], s2, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[2])) mrcpp::cplxfunc::project(Phi[2], px, NUMBER::Imag, prec); - if (mrcpp::mpi::my_orb(Phi[3])) mrcpp::cplxfunc::project(Phi[3], py, NUMBER::Imag, prec); - if (mrcpp::mpi::my_orb(Phi[4])) mrcpp::cplxfunc::project(Phi[4], pz, NUMBER::Imag, prec); - if (mrcpp::mpi::my_orb(Phi[5])) mrcpp::cplxfunc::project(Phi[5], s1, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[6])) mrcpp::cplxfunc::project(Phi[6], s1, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], s1, prec); + if (mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], s2, prec); + if (mrcpp::mpi::my_func(Phi[2])) mrcpp::project(Phi[2], px, prec); + if (mrcpp::mpi::my_func(Phi[3])) mrcpp::project(Phi[3], py, prec); + if (mrcpp::mpi::my_func(Phi[4])) mrcpp::project(Phi[4], pz, prec); + if (mrcpp::mpi::my_func(Phi[5])) mrcpp::project(Phi[5], s1, prec); + if (mrcpp::mpi::my_func(Phi[6])) mrcpp::project(Phi[6], s1, prec); SECTION("non-shared memory total/spin density") { Density rho_t(false); diff --git a/tests/qmfunctions/orbital.cpp b/tests/qmfunctions/orbital.cpp index 19fc74655..3d845cd62 100644 --- a/tests/qmfunctions/orbital.cpp +++ b/tests/qmfunctions/orbital.cpp @@ -33,12 +33,13 @@ using namespace mrchem; namespace orbital_tests { -auto f = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-1.0 * R * R); }; -auto g = [](const mrcpp::Coord<3> &r) -> double { +ComplexDouble i1 = {0.0, 1.0}; +std::function &r)> g = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-2.0 * R * R); }; @@ -49,7 +50,7 @@ TEST_CASE("Orbital", "[orbital]") { SECTION("copy orbital") { Orbital phi_1(SPIN::Paired); - mrcpp::cplxfunc::project(phi_1, f, NUMBER::Real, prec); + mrcpp::project(phi_1, f, prec); SECTION("copy constructor") { Orbital phi_2(phi_1); @@ -57,7 +58,7 @@ TEST_CASE("Orbital", "[orbital]") { REQUIRE(phi_2.spin() == phi_1.spin()); REQUIRE(phi_2.norm() == phi_1.norm()); REQUIRE(&phi_2.real() == &phi_1.real()); - REQUIRE(&phi_2.imag() == &phi_1.imag()); + REQUIRE(phi_2.iscomplex() == phi_1.iscomplex()); } SECTION("default constructor plus assignment") { @@ -67,7 +68,7 @@ TEST_CASE("Orbital", "[orbital]") { REQUIRE(phi_2.spin() == phi_1.spin()); REQUIRE(phi_2.norm() == phi_1.norm()); REQUIRE(&phi_2.real() == &phi_1.real()); - REQUIRE(&phi_2.imag() == &phi_1.imag()); + REQUIRE(phi_2.iscomplex() == phi_1.iscomplex()); } SECTION("assigment constructor") { @@ -76,17 +77,17 @@ TEST_CASE("Orbital", "[orbital]") { REQUIRE(phi_2.spin() == phi_1.spin()); REQUIRE(phi_2.norm() == phi_1.norm()); REQUIRE(&phi_2.real() == &phi_1.real()); - REQUIRE(&phi_2.imag() == &phi_1.imag()); + REQUIRE(phi_2.iscomplex() == phi_1.iscomplex()); } SECTION("deep copy") { - Orbital phi_2(SPIN::Alpha); - mrcpp::cplxfunc::deep_copy(phi_2, phi_1); - REQUIRE(phi_2.occ() != phi_1.occ()); - REQUIRE(phi_2.spin() != phi_1.spin()); + Orbital phi_2; + mrcpp::deep_copy(phi_2, phi_1); + REQUIRE(phi_2.occ() == phi_1.occ()); + REQUIRE(phi_2.spin() == phi_1.spin()); REQUIRE(phi_2.norm() == phi_1.norm()); REQUIRE(&phi_2.real() != &phi_1.real()); - REQUIRE(not(phi_2.hasImag())); + REQUIRE(not(phi_2.iscomplex())); } SECTION("parameter copy") { @@ -94,18 +95,17 @@ TEST_CASE("Orbital", "[orbital]") { REQUIRE(phi_2.occ() == phi_1.occ()); REQUIRE(phi_2.spin() == phi_1.spin()); REQUIRE(phi_2.norm() < 1.0); - REQUIRE(not(phi_2.hasReal())); - REQUIRE(not(phi_2.hasImag())); + REQUIRE(phi_2.isreal()); + REQUIRE(not(phi_2.iscomplex())); } } SECTION("normalize") { Orbital phi(SPIN::Paired); - REQUIRE(phi.norm() == Catch::Approx(-1.0)); + REQUIRE(phi.norm() == Catch::Approx(0.0)); - mrcpp::cplxfunc::project(phi, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(phi, g, NUMBER::Imag, prec); - REQUIRE(phi.norm() > 1.0); + mrcpp::project(phi, f, prec); + REQUIRE(phi.norm() > 0.8); orbital::normalize(phi); REQUIRE(phi.norm() == Catch::Approx(1.0)); @@ -113,14 +113,14 @@ TEST_CASE("Orbital", "[orbital]") { SECTION("orthogonalize") { Orbital phi_1(SPIN::Alpha); - mrcpp::cplxfunc::project(phi_1, f, NUMBER::Real, prec); + mrcpp::project(phi_1, f, prec); WHEN("orbitals have different spins") { Orbital phi_2(SPIN::Beta); - mrcpp::cplxfunc::project(phi_2, g, NUMBER::Imag, prec); + mrcpp::project(phi_2, g, prec); THEN("their overlap is zero") { - ComplexDouble S = orbital::dot(phi_1, phi_2); + ComplexDouble S = mrcpp::dot(phi_1, phi_2); REQUIRE(std::abs(S.real()) < thrs); REQUIRE(std::abs(S.imag()) < thrs); } @@ -128,25 +128,19 @@ TEST_CASE("Orbital", "[orbital]") { WHEN("orbitals have the same spin") { Orbital phi_2(SPIN::Alpha); - mrcpp::cplxfunc::project(phi_2, g, NUMBER::Imag, prec); + mrcpp::project(phi_2, f, prec); THEN("their overlap is non-zero") { - ComplexDouble S1 = orbital::dot(phi_1, phi_2); - REQUIRE(std::abs(S1.real()) < thrs); - REQUIRE(std::abs(S1.imag()) > thrs); - - AND_THEN(" = *") { - ComplexDouble S2 = orbital::dot(phi_1, phi_2.dagger()); - REQUIRE(S2.real() == Catch::Approx(S1.real())); - REQUIRE(S2.imag() == Catch::Approx(-S1.imag())); - } + ComplexDouble S1 = mrcpp::dot(phi_1, phi_2); + REQUIRE(std::abs(S1.real()) > thrs); + REQUIRE(std::abs(S1.imag()) < thrs); } AND_THEN("they are orthogonalized") { - orbital::orthogonalize(prec, phi_2, phi_1); + mrcpp::orthogonalize(prec, phi_2, phi_1); THEN("their overlap is zero") { - ComplexDouble S3 = orbital::dot(phi_1, phi_2); + ComplexDouble S3 = mrcpp::dot(phi_1, phi_2); REQUIRE(std::abs(S3.real()) < thrs); REQUIRE(std::abs(S3.imag()) < thrs); } diff --git a/tests/qmfunctions/orbital_vector.cpp b/tests/qmfunctions/orbital_vector.cpp index 1ac564b30..96418c55f 100644 --- a/tests/qmfunctions/orbital_vector.cpp +++ b/tests/qmfunctions/orbital_vector.cpp @@ -35,32 +35,32 @@ using namespace orbital; namespace orbital_vector_tests { -auto f1 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f1 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-1.0 * R * R); }; -auto f2 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f2 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-2.0 * R * R); }; -auto f3 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f3 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-3.0 * R * R); }; -auto f4 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f4 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-4.0 * R * R); }; -auto f5 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f5 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-5.0 * R * R); }; -auto f6 = [](const mrcpp::Coord<3> &r) -> double { +std::function &r)> f6 = [](const mrcpp::Coord<3> &r) -> double { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-6.0 * R * R); }; @@ -97,7 +97,6 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Beta)); Phi.push_back(Orbital(SPIN::Beta)); - Phi.distribute(); OrbitalVector Phi_p = disjoin(Phi, SPIN::Paired); OrbitalVector Phi_a = disjoin(Phi, SPIN::Alpha); @@ -128,9 +127,9 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { OrbitalVector Phi; Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Alpha)); - Phi.distribute(); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f1, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], f2, NUMBER::Imag, prec); + + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f1, prec); + if (mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], f2, prec); normalize(Phi); SECTION("copy constructor") { @@ -187,8 +186,8 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { REQUIRE(get_electron_number(Psi, SPIN::Beta) == get_electron_number(Phi, SPIN::Beta)); DoubleVector norms = get_norms(Psi); - REQUIRE(norms[0] < 0.0); - REQUIRE(norms[1] < 0.0); + REQUIRE(norms[0] < thrs); + REQUIRE(norms[1] < thrs); } } @@ -196,14 +195,14 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { OrbitalVector Phi; Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Alpha)); - Phi.distribute(); DoubleVector norms1 = get_norms(Phi); - REQUIRE(norms1[0] == Catch::Approx(-1.0)); - REQUIRE(norms1[1] == Catch::Approx(-1.0)); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f1, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], f2, NUMBER::Real, prec); + REQUIRE(norms1[0] == Catch::Approx(0.0)); + REQUIRE(norms1[1] == Catch::Approx(0.0)); + + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f1, prec); + if (mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], f2, prec); DoubleVector norms2 = get_norms(Phi); REQUIRE(norms2[0] > 0.0); @@ -214,17 +213,6 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { DoubleVector norms3 = get_norms(Phi); REQUIRE(norms3[0] == Catch::Approx(1.0)); REQUIRE(norms3[1] == Catch::Approx(1.0)); - - SECTION("norm overlap") { - ComplexMatrix S = orbital::calc_overlap_matrix(Phi); - DoubleMatrix Snorm = orbital::calc_norm_overlap_matrix(Phi); - for (int i = 0; i < S.rows(); i++) { - for (int j = 0; j < S.cols(); j++) { - if (i == j) REQUIRE(Snorm(i, j) == Catch::Approx(1.0)); - if (i != j) REQUIRE(Snorm(i, j) >= Catch::Approx(std::abs(S(i, j)))); - } - } - } } SECTION("orthogonalization") { @@ -235,12 +223,13 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { Phi.push_back(Orbital(SPIN::Beta)); Phi.distribute(); - if (true or mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f1, NUMBER::Real, prec); - if (true or mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], f2, NUMBER::Real, prec); - if (true or mrcpp::mpi::my_orb(Phi[2])) mrcpp::cplxfunc::project(Phi[2], f3, NUMBER::Real, prec); - if (true or mrcpp::mpi::my_orb(Phi[3])) mrcpp::cplxfunc::project(Phi[3], f4, NUMBER::Real, prec); + if (true or mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f1, prec); + if (true or mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], f2, prec); + if (true or mrcpp::mpi::my_func(Phi[2])) mrcpp::project(Phi[2], f3, prec); + if (true or mrcpp::mpi::my_func(Phi[3])) mrcpp::project(Phi[3], f4, prec); // Complex phase rotation + // NB: Phi becomes complex for (int n = 0; n < Phi.size(); n++) { double theta = (n + 1.0) * mrcpp::pi / 7.0; ComplexDouble phase(std::cos(theta), std::sin(theta)); @@ -288,10 +277,9 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { OrbitalVector Psi; Psi.push_back(Orbital(SPIN::Alpha)); Psi.push_back(Orbital(SPIN::Beta)); - Psi.distribute(); - if (mrcpp::mpi::my_orb(Psi[0])) mrcpp::cplxfunc::project(Psi[0], f5, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Psi[1])) mrcpp::cplxfunc::project(Psi[1], f6, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Psi[0])) mrcpp::project(Psi[0], f5, prec); + if (mrcpp::mpi::my_func(Psi[1])) mrcpp::project(Psi[1], f6, prec); orthogonalize(prec, Phi); orthogonalize(prec, Psi, Phi); @@ -307,16 +295,10 @@ TEST_CASE("OrbitalVector", "[orbital_vector]") { OrbitalVector Phi; Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); - - if (mrcpp::mpi::my_orb(Phi[0])) { - mrcpp::cplxfunc::project(Phi[0], f1, NUMBER::Real, prec); - mrcpp::cplxfunc::project(Phi[0], f2, NUMBER::Imag, prec); - } - if (mrcpp::mpi::my_orb(Phi[1])) { - mrcpp::cplxfunc::project(Phi[1], f3, NUMBER::Real, prec); - mrcpp::cplxfunc::project(Phi[1], f4, NUMBER::Imag, prec); + if (mrcpp::mpi::my_func(Phi[0])) { + mrcpp::project(Phi[0], f1, prec); + mrcpp::project(Phi[1], f2, prec); } orthogonalize(prec, Phi); diff --git a/tests/qmfunctions/qmfunction.cpp b/tests/qmfunctions/qmfunction.cpp index 15a4e4310..3cd6750e4 100644 --- a/tests/qmfunctions/qmfunction.cpp +++ b/tests/qmfunctions/qmfunction.cpp @@ -33,75 +33,72 @@ using MATHCONST::pi; namespace qmfunction_tests { -auto f = [](const mrcpp::Coord<3> &r) -> double { +ComplexDouble i1 = {0.0, 1.0}; + +auto f = [](const mrcpp::Coord<3> &r) -> ComplexDouble { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-1.0 * R * R); }; -auto g = [](const mrcpp::Coord<3> &r) -> double { +auto g = [](const mrcpp::Coord<3> &r) -> ComplexDouble { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); - return std::exp(-2.0 * R * R); + return std::exp(-2.0 * R * R) * i1; }; TEST_CASE("QMFunction", "[qmfunction]") { const double prec = 1.0e-3; SECTION("copy non-shared function") { - mrcpp::ComplexFunction func_1(false); - mrcpp::cplxfunc::project(func_1, f, NUMBER::Real, prec); - + mrcpp::CompFunction func_1; + mrcpp::project(func_1, f, prec); SECTION("copy constructor") { - mrcpp::ComplexFunction func_2(func_1); + mrcpp::CompFunction func_2(func_1); REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); - REQUIRE(&func_2.real() == &func_1.real()); - REQUIRE(&func_2.imag() == &func_1.imag()); + REQUIRE(&func_2.complex() == &func_1.complex()); } SECTION("default constructor plus assignment") { - mrcpp::ComplexFunction func_2; + mrcpp::CompFunction func_2; func_2 = func_1; REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); - REQUIRE(&func_2.real() == &func_1.real()); - REQUIRE(&func_2.imag() == &func_1.imag()); + REQUIRE(&func_2.complex() == &func_1.complex()); } SECTION("assigment constructor") { - mrcpp::ComplexFunction func_2 = func_1; + mrcpp::CompFunction func_2 = func_1; REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); - REQUIRE(&func_2.real() == &func_1.real()); - REQUIRE(&func_2.imag() == &func_1.imag()); + REQUIRE(&func_2.complex() == &func_1.complex()); } SECTION("deep copy to non-shared") { - mrcpp::ComplexFunction func_2(false); - mrcpp::cplxfunc::deep_copy(func_2, func_1); - REQUIRE(not func_2.isShared()); + mrcpp::CompFunction func_2(0, false); + mrcpp::deep_copy(func_2, func_1); + REQUIRE(!func_2.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); - REQUIRE(&func_2.real() != &func_1.real()); - REQUIRE(&func_2.imag() == &func_1.imag()); + REQUIRE(&func_2.complex() != &func_1.complex()); } #ifdef MRCHEM_HAS_MPI SECTION("deep copy to shared") { - mrcpp::ComplexFunction func_2(true); - mrcpp::cplxfunc::deep_copy(func_2, func_1); + mrcpp::CompFunction func_2(0, true); + mrcpp::deep_copy(func_2, func_1); + REQUIRE(!func_2.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); - REQUIRE(&func_2.real() != &func_1.real()); - REQUIRE(&func_2.imag() == &func_1.imag()); + REQUIRE(&func_2.complex() != &func_1.complex()); } #endif } #ifdef MRCHEM_HAS_MPI SECTION("copy shared function") { - mrcpp::ComplexFunction func_1(true); - mrcpp::cplxfunc::project(func_1, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(func_1, g, NUMBER::Imag, prec); + mrcpp::CompFunction func_1(0, true); + mrcpp::project(func_1, f, prec); + mrcpp::project(func_1, g, prec); SECTION("copy constructor") { - mrcpp::ComplexFunction func_2(func_1); + mrcpp::CompFunction func_2(func_1); REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.integrate().real())); @@ -109,7 +106,7 @@ TEST_CASE("QMFunction", "[qmfunction]") { } SECTION("default constructor plus assignment") { - mrcpp::ComplexFunction func_2; + mrcpp::CompFunction func_2; func_2 = func_1; REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); @@ -118,7 +115,7 @@ TEST_CASE("QMFunction", "[qmfunction]") { } SECTION("assigment constructor") { - mrcpp::ComplexFunction func_2 = func_1; + mrcpp::CompFunction func_2 = func_1; REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.integrate().real())); @@ -126,17 +123,17 @@ TEST_CASE("QMFunction", "[qmfunction]") { } SECTION("deep copy to non-shared") { - mrcpp::ComplexFunction func_2(false); - mrcpp::cplxfunc::deep_copy(func_2, func_1); - REQUIRE(not func_2.isShared()); + mrcpp::CompFunction func_2(0, false); + mrcpp::deep_copy(func_2, func_1); + REQUIRE(func_2.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.integrate().real())); REQUIRE(func_2.integrate().imag() == Catch::Approx(func_1.integrate().imag())); } SECTION("deep copy to shared") { - mrcpp::ComplexFunction func_2(true); - mrcpp::cplxfunc::deep_copy(func_2, func_1); + mrcpp::CompFunction func_2(0, true); + mrcpp::deep_copy(func_2, func_1); REQUIRE(func_2.isShared() == func_1.isShared()); REQUIRE(func_2.norm() == Catch::Approx(func_1.norm())); REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.integrate().real())); @@ -146,124 +143,131 @@ TEST_CASE("QMFunction", "[qmfunction]") { #endif SECTION("rescale non-shared function") { - mrcpp::ComplexFunction func(false); - mrcpp::cplxfunc::project(func, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(func, g, NUMBER::Imag, prec); + mrcpp::CompFunction func; + mrcpp::project(func, f, prec); + mrcpp::project(func, g, prec); const double ref_norm = func.norm(); - const double f_int = func.real().integrate(); - const double g_int = func.imag().integrate(); + ComplexDouble f_int = func.complex().integrate(); + ComplexDouble g_int = func.complex().integrate(); SECTION("real scalar") { func.rescale(pi); REQUIRE(func.norm() == Catch::Approx(pi * ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(pi * f_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(pi * g_int)); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(pi * f_int))); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(pi * g_int))); } - SECTION("imaginary unit") { + SECTION("complexinary unit") { ComplexDouble i(0.0, 1.0); func.rescale(i); REQUIRE(func.norm() == Catch::Approx(ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(-g_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(f_int)); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(i * f_int))); + REQUIRE(std::imag(func.complex().integrate()) == Catch::Approx(std::imag(i * f_int))); } SECTION("unitary rotation") { double re = std::sin(0.5); double im = std::cos(0.5); ComplexDouble c(re, im); func.rescale(c); + ComplexDouble i(0.0, 1.0); + REQUIRE(func.norm() == Catch::Approx(ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(re * f_int - im * g_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(im * f_int + re * g_int)); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(re * f_int + i * im * f_int))); + REQUIRE(std::imag(func.complex().integrate()) == Catch::Approx(std::imag(re * f_int + i * im * f_int))); } } #ifdef MRCHEM_HAS_MPI SECTION("rescale shared function") { - mrcpp::ComplexFunction func(true); - mrcpp::cplxfunc::project(func, g, NUMBER::Real, prec); - mrcpp::cplxfunc::project(func, f, NUMBER::Imag, prec); + mrcpp::CompFunction func(0, true); + mrcpp::project(func, g, prec); + mrcpp::project(func, f, prec); const double ref_norm = func.norm(); - const double f_int = func.real().integrate(); - const double g_int = func.imag().integrate(); + const ComplexDouble f_int = func.complex().integrate(); + const ComplexDouble g_int = func.complex().integrate(); SECTION("real scalar") { func.rescale(pi); REQUIRE(func.norm() == Catch::Approx(pi * ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(pi * f_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(pi * g_int)); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(pi * f_int))); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(pi * g_int))); } - SECTION("imaginary unit") { + SECTION("complexinary unit") { ComplexDouble i(0.0, 1.0); func.rescale(i); mrcpp::mpi::barrier(mrcpp::mpi::comm_share); REQUIRE(func.norm() == Catch::Approx(ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(-g_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(f_int)); - } - SECTION("unitary rotation") { - double re = std::sin(0.5); - double im = std::cos(0.5); - ComplexDouble c(re, im); - func.rescale(c); - REQUIRE(func.norm() == Catch::Approx(ref_norm)); - REQUIRE(func.real().integrate() == Catch::Approx(re * f_int - im * g_int)); - REQUIRE(func.imag().integrate() == Catch::Approx(im * f_int + re * g_int)); + REQUIRE(std::real(func.complex().integrate()) == Catch::Approx(std::real(i * f_int))); + REQUIRE(std::imag(func.complex().integrate()) == Catch::Approx(std::imag(i * f_int))); } } SECTION("add shared function") { - mrcpp::ComplexFunction f_re(false); - mrcpp::ComplexFunction f_im(true); - mrcpp::cplxfunc::project(f_re, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(f_im, f, NUMBER::Imag, prec); + mrcpp::CompFunction f_re; + mrcpp::CompFunction f_im(0, true); + mrcpp::project(f_re, f, prec); + mrcpp::project(f_im, g, prec); SECTION("into non-shared function") { ComplexDouble c(0.5, 0.5); - mrcpp::ComplexFunction func_h(false); + mrcpp::CompFunction func_h; SECTION("with complex scalar") { - mrcpp::cplxfunc::add(func_h, c, f_re, c, f_im, -1.0); - REQUIRE(func_h.integrate().real() == Catch::Approx(0.0)); - REQUIRE(func_h.integrate().imag() == Catch::Approx(f_im.integrate().imag())); + mrcpp::add(func_h, c, f_re, c, f_im, -1.0); + REQUIRE(func_h.integrate().real() == Catch::Approx(std::real(std::real(c) * f_re.integrate() - std::imag(c) * std::imag(f_im.integrate())))); + REQUIRE(func_h.integrate().imag() == Catch::Approx(std::real(std::imag(c) * f_re.integrate() + std::real(c) * std::imag(f_im.integrate())))); + } + SECTION("with conjugate flag") { + mrcpp::add(func_h, c, f_re, c, f_im, -1.0, true); + REQUIRE(func_h.integrate().real() == Catch::Approx(std::real(std::real(c) * f_re.integrate() + std::imag(c) * std::imag(f_im.integrate())))); + REQUIRE(func_h.integrate().imag() == Catch::Approx(std::real(std::imag(c) * f_re.integrate() - std::real(c) * std::imag(f_im.integrate())))); } SECTION("with function conjugate") { - mrcpp::cplxfunc::add(func_h, c, f_re, c, f_im.dagger(), -1.0); - REQUIRE(func_h.integrate().real() == Catch::Approx(f_re.integrate().real())); - REQUIRE(func_h.integrate().imag() == Catch::Approx(0.0)); + f_im.dagger(); + mrcpp::add(func_h, c, f_re, c, f_im, -1.0); + f_im.dagger(); + REQUIRE(func_h.integrate().real() == Catch::Approx(std::real(std::real(c) * f_re.integrate() + std::imag(c) * std::imag(f_im.integrate())))); + REQUIRE(func_h.integrate().imag() == Catch::Approx(std::real(std::imag(c) * f_re.integrate() - std::real(c) * std::imag(f_im.integrate())))); } } SECTION("into shared function") { ComplexDouble c(0.5, 0.5); - mrcpp::ComplexFunction func_h(true); + mrcpp::CompFunction func_h(0, true); SECTION("with complex scalar") { - mrcpp::cplxfunc::add(func_h, c, f_re, c, f_im, -1.0); - REQUIRE(func_h.integrate().real() == Catch::Approx(0.0)); - REQUIRE(func_h.integrate().imag() == Catch::Approx(f_im.integrate().imag())); + mrcpp::add(func_h, c, f_re, c, f_im, -1.0); + REQUIRE(func_h.integrate().real() == Catch::Approx(std::real(std::real(c) * f_re.integrate() - std::imag(c) * std::imag(f_im.integrate())))); + REQUIRE(func_h.integrate().imag() == Catch::Approx(std::real(std::imag(c) * f_re.integrate() + std::real(c) * std::imag(f_im.integrate())))); } SECTION("with function conjugate") { - mrcpp::cplxfunc::add(func_h, c, f_re, c, f_im.dagger(), -1.0); - REQUIRE(func_h.integrate().real() == Catch::Approx(f_re.integrate().real())); - REQUIRE(func_h.integrate().imag() == Catch::Approx(0.0)); + f_im.dagger(); + mrcpp::add(func_h, c, f_re, c, f_im, -1.0); + f_im.dagger(); + REQUIRE(func_h.integrate().real() == Catch::Approx(std::real(std::real(c) * f_re.integrate() + std::imag(c) * std::imag(f_im.integrate())))); + REQUIRE(func_h.integrate().imag() == Catch::Approx(std::real(std::imag(c) * f_re.integrate() - std::real(c) * std::imag(f_im.integrate())))); } } } #endif SECTION("multiply non-shared function") { - mrcpp::ComplexFunction func_1(false); - mrcpp::cplxfunc::project(func_1, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(func_1, g, NUMBER::Imag, prec); + mrcpp::CompFunction func_1; + mrcpp::project(func_1, f, prec); SECTION("into non-shared function") { - mrcpp::ComplexFunction func_2(false); - mrcpp::cplxfunc::multiply(func_2, func_1, func_1.dagger(), -1.0); - REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.squaredNorm())); + mrcpp::CompFunction func_2; + mrcpp::multiply(func_2, func_1, func_1, -1.0); + REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.getSquareNorm())); + REQUIRE(func_2.integrate().imag() == Catch::Approx(0.0)); + } + SECTION("into non-shared function conjugate") { + mrcpp::CompFunction func_2; + mrcpp::multiply(func_2, func_1, func_1, -1.0, false, false, true); + REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.getSquareNorm())); REQUIRE(func_2.integrate().imag() == Catch::Approx(0.0)); } #ifdef MRCHEM_HAS_MPI SECTION("into shared function") { - mrcpp::ComplexFunction func_2(true); - mrcpp::cplxfunc::multiply(func_2, func_1, func_1.dagger(), -1.0); - REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.squaredNorm())); + mrcpp::CompFunction func_2(0, true); + mrcpp::multiply(func_2, func_1, func_1, -1.0, false, false, true); + REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.getSquareNorm())); REQUIRE(func_2.integrate().imag() == Catch::Approx(0.0)); } #endif @@ -271,20 +275,20 @@ TEST_CASE("QMFunction", "[qmfunction]") { #ifdef MRCHEM_HAS_MPI SECTION("multiply shared function") { - mrcpp::ComplexFunction func_1(true); - mrcpp::cplxfunc::project(func_1, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(func_1, g, NUMBER::Imag, prec); + mrcpp::CompFunction func_1(0, true); + mrcpp::project(func_1, f, prec); SECTION("into non-shared function") { - mrcpp::ComplexFunction func_2(false); - mrcpp::cplxfunc::multiply(func_2, func_1, func_1.dagger(), -1.0); - REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.squaredNorm())); + mrcpp::CompFunction func_2(0, false); + ; + mrcpp::multiply(func_2, func_1, func_1, -1.0, true); + REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.getSquareNorm())); REQUIRE(func_2.integrate().imag() == Catch::Approx(0.0)); } SECTION("into shared function") { - mrcpp::ComplexFunction func_2(true); - mrcpp::cplxfunc::multiply(func_2, func_1, func_1.dagger(), -1.0); - REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.squaredNorm())); + mrcpp::CompFunction func_2(0, true); + mrcpp::multiply(func_2, func_1, func_1, -1.0, true); + REQUIRE(func_2.integrate().real() == Catch::Approx(func_1.getSquareNorm())); REQUIRE(func_2.integrate().imag() == Catch::Approx(0.0)); } } diff --git a/tests/qmfunctions/spherical_harmonics.cpp b/tests/qmfunctions/spherical_harmonics.cpp new file mode 100644 index 000000000..7cd80af8e --- /dev/null +++ b/tests/qmfunctions/spherical_harmonics.cpp @@ -0,0 +1,68 @@ +#include "catch2/catch_all.hpp" +#include "pseudopotential/sphericalHarmonics.h" + +#include "pseudopotential/projector.h" + + + +using namespace mrchem; + +namespace density_tests { + +TEST_CASE("sperical_harmonics", "[spherical_harmonics]") { + int lmax = 4; + const double prec = 1.0e-5; + // const double thrs = 1.0e-12; + + SECTION("calc spherical harmonics") { + double alpha = .5; + std::vector pps; + int iOrb = 0; + for (int l = 0; l < lmax; l++) { + for (int m = -l; m <= l; m++) { + for (int idim = 0; idim < 1; idim++) { + mrcpp::Coord<3> r; + r[0] = 0.0; + r[1] = 0.0; + r[2] = 0.0; + double rl = 2.117559e-01; + // ProjectorFunction pp(r, rl, idim, l, m, prec); + pps.push_back(ProjectorFunction(r, rl , idim, l, m, prec)); + } + } + } + + Eigen::MatrixXd S(pps.size(), pps.size()); + for (int i = 0; i < pps.size(); i++) { + for (int j = 0; j < pps.size(); j++) { + // S(i, j) = qmfunction::dot(Phi[i], Phi[j]).real(); + S(i, j) = mrcpp::dot(*pps[i].projector_ptr, *pps[j].projector_ptr).real(); + // std::cout << i << " " << j << " " << S(i, j) << " " << pps[i].projector_ptr->norm() << std::endl; + } + } + Eigen::MatrixXd S_ref = Eigen::MatrixXd::Zero(pps.size(), pps.size()); + for (int i = 0; i < pps.size(); i++) { + S_ref(i, i) = 1.0; + } + int iorb = 0; + int jorb = 0; + for (int l = 0; l < lmax; l++) { + for (int m = -l; m <= l; m++) { + jorb = 0; + for (int ll = 0; ll < lmax; ll++) { + for (int mm = -ll; mm <= ll; mm++) { + if (l == ll && m == mm) { + // std::cout << "l " << l << " m " << m << " ll " << ll << " mm " << mm << std::endl; + // std::cout << iorb << " " << jorb << " " << S(iorb, jorb) << " " << S_ref(iorb, jorb) << std::endl; + REQUIRE(std::abs(S(iorb, jorb) - (S_ref(iorb, jorb))) < prec); + } + jorb++; + } + } + iorb++; + } + } + } +} + +} // namespace density_tests diff --git a/tests/qmoperators/CMakeLists.txt b/tests/qmoperators/CMakeLists.txt index 13f4fe30c..1334ddcb6 100644 --- a/tests/qmoperators/CMakeLists.txt +++ b/tests/qmoperators/CMakeLists.txt @@ -15,6 +15,7 @@ target_sources(mrchem-tests ${CMAKE_CURRENT_SOURCE_DIR}/xc_hessian_pbe.cpp ${CMAKE_CURRENT_SOURCE_DIR}/electric_field_operator.cpp ${CMAKE_CURRENT_SOURCE_DIR}/operator_composition.cpp + ${CMAKE_CURRENT_SOURCE_DIR}/two_el_int.cpp ) add_Catch_test( @@ -96,3 +97,8 @@ add_Catch_test( NAME operator_composition LABELS "operator_composition" ) + +add_Catch_test( + NAME two_el_int + LABELS "two_el_int" + ) diff --git a/tests/qmoperators/coulomb_hessian.cpp b/tests/qmoperators/coulomb_hessian.cpp index f6d8bf051..070f46a9c 100644 --- a/tests/qmoperators/coulomb_hessian.cpp +++ b/tests/qmoperators/coulomb_hessian.cpp @@ -67,7 +67,7 @@ TEST_CASE("CoulombHessian", "[coulomb_hessian]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } std::vector ns_x; @@ -89,10 +89,9 @@ TEST_CASE("CoulombHessian", "[coulomb_hessian]") { for (int i = 0; i < Phi_x.size(); i++) { HydrogenFunction f(ns_x[i], ls_x[i], ms_x[i]); - if (mrcpp::mpi::my_orb(Phi_x[i])) mrcpp::cplxfunc::project(Phi_x[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi_x[i])) mrcpp::project(Phi_x[i], f, prec); } - int i = 0; DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); E_P(0, 0) = 0.356407048592; @@ -103,8 +102,8 @@ TEST_CASE("CoulombHessian", "[coulomb_hessian]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -115,8 +114,8 @@ TEST_CASE("CoulombHessian", "[coulomb_hessian]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -127,7 +126,7 @@ TEST_CASE("CoulombHessian", "[coulomb_hessian]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/coulomb_operator.cpp b/tests/qmoperators/coulomb_operator.cpp index 883cd9e17..483ad8806 100644 --- a/tests/qmoperators/coulomb_operator.cpp +++ b/tests/qmoperators/coulomb_operator.cpp @@ -65,14 +65,12 @@ TEST_CASE("CoulombOperator", "[coulomb_operator]") { } } } - Phi.distribute(); for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } - int i = 0; DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); E_P(0, 0) = 3.1676468518; @@ -86,8 +84,8 @@ TEST_CASE("CoulombOperator", "[coulomb_operator]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -98,8 +96,8 @@ TEST_CASE("CoulombOperator", "[coulomb_operator]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -110,7 +108,7 @@ TEST_CASE("CoulombOperator", "[coulomb_operator]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/electric_field_operator.cpp b/tests/qmoperators/electric_field_operator.cpp index 24ce4a5d1..b0725720b 100644 --- a/tests/qmoperators/electric_field_operator.cpp +++ b/tests/qmoperators/electric_field_operator.cpp @@ -79,23 +79,23 @@ TEST_CASE("ElectricFieldOperator", "[electric_field_operator]") { for (int i = 0; i < nFuncs; i++) { HydrogenFunction f(std::get<0>(qn[i]), std::get<1>(qn[i]), std::get<2>(qn[i]), 1.0, o); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } SECTION("apply") { // update ref based on MPI for (int i = 0; i < nFuncs; i++) { for (int j = 0; j < nFuncs; j++) { - if (not(mrcpp::mpi::my_orb(Phi[i])) or not(mrcpp::mpi::my_orb(Phi[j]))) ref(i, j) = 0.0; + if (not(mrcpp::mpi::my_func(Phi[i])) or not(mrcpp::mpi::my_func(Phi[j]))) ref(i, j) = 0.0; } } Orbital phi_x = EF(Phi[0]); - ComplexDouble X_00 = orbital::dot(Phi[0], phi_x); - ComplexDouble X_10 = orbital::dot(Phi[1], phi_x); - ComplexDouble X_20 = orbital::dot(Phi[2], phi_x); - ComplexDouble X_30 = orbital::dot(Phi[3], phi_x); - ComplexDouble X_40 = orbital::dot(Phi[4], phi_x); + ComplexDouble X_00 = mrcpp::dot(Phi[0], phi_x); + ComplexDouble X_10 = mrcpp::dot(Phi[1], phi_x); + ComplexDouble X_20 = mrcpp::dot(Phi[2], phi_x); + ComplexDouble X_30 = mrcpp::dot(Phi[3], phi_x); + ComplexDouble X_40 = mrcpp::dot(Phi[4], phi_x); REQUIRE(X_00.real() == Catch::Approx(ref(0, 0)).margin(thrs)); REQUIRE(X_10.real() == Catch::Approx(ref(0, 1)).margin(thrs)); REQUIRE(X_20.real() == Catch::Approx(ref(0, 2)).margin(thrs)); @@ -107,21 +107,21 @@ TEST_CASE("ElectricFieldOperator", "[electric_field_operator]") { // update ref based on MPI for (int i = 0; i < nFuncs; i++) { for (int j = 0; j < nFuncs; j++) { - if (not(mrcpp::mpi::my_orb(Phi[i])) or not(mrcpp::mpi::my_orb(Phi[j]))) ref(i, j) = 0.0; + if (not(mrcpp::mpi::my_func(Phi[i])) or not(mrcpp::mpi::my_func(Phi[j]))) ref(i, j) = 0.0; } } OrbitalVector xPhi = EF(Phi); for (int i = 0; i < Phi.size(); i++) { for (int j = 0; j < xPhi.size(); j++) { - ComplexDouble X_ij = orbital::dot(Phi[i], xPhi[j]); + ComplexDouble X_ij = mrcpp::dot(Phi[i], xPhi[j]); REQUIRE(std::abs(X_ij.real()) == Catch::Approx(ref(i, j)).margin(thrs)); } } } SECTION("expectation value") { ComplexDouble X_00 = EF(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(X_00.real() == Catch::Approx(ref(0, 0))); } else { REQUIRE(X_00.real() == Catch::Approx(0.0).margin(thrs)); @@ -158,13 +158,13 @@ TEST_CASE("ElectricFieldEnergy", "[electric_field_energy]") { // Setting up the 1s orbital on H HydrogenFunction sh(1, 0, 0, 1.0, {1.0, 0.0, 0.0}); - Orbital &phi_h = Phi[0]; - if (mrcpp::mpi::my_orb(phi_h)) mrcpp::cplxfunc::project(phi_h, sh, NUMBER::Real, prec); + Orbital phi_h = Phi[0]; + if (mrcpp::mpi::my_func(phi_h)) mrcpp::project(phi_h, sh, prec); // Setting up the 1s orbital on Li HydrogenFunction sli(1, 0, 0, 3.0, {-1.0, 0.0, 0.0}); - Orbital &phi_li = Phi[1]; - if (mrcpp::mpi::my_orb(phi_li)) mrcpp::cplxfunc::project(phi_li, sli, NUMBER::Real, prec); + Orbital phi_li = Phi[1]; + if (mrcpp::mpi::my_func(phi_li)) mrcpp::project(phi_li, sli, prec); SECTION("energy in the external field") { double E_ext = EF.trace(Phi).real(); diff --git a/tests/qmoperators/exchange_hessian.cpp b/tests/qmoperators/exchange_hessian.cpp index 28ca2e7cb..5d7e2deb6 100644 --- a/tests/qmoperators/exchange_hessian.cpp +++ b/tests/qmoperators/exchange_hessian.cpp @@ -72,7 +72,7 @@ TEST_CASE("ExchangeHessian", "[exchange_hessian]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } std::vector ns_x; @@ -98,10 +98,9 @@ TEST_CASE("ExchangeHessian", "[exchange_hessian]") { for (int i = 0; i < Phi_x.size(); i++) { HydrogenFunction f(ns_x[i], ls_x[i], ms_x[i]); - if (mrcpp::mpi::my_orb(Phi_x[i])) mrcpp::cplxfunc::project(Phi_x[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi_x[i])) mrcpp::project(Phi_x[i], f, prec); } - int i = 0; DoubleMatrix E = DoubleMatrix::Zero(Phi.size(), Phi.size()); E(0, 0) = 0.0625327715; @@ -111,8 +110,8 @@ TEST_CASE("ExchangeHessian", "[exchange_hessian]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -123,8 +122,8 @@ TEST_CASE("ExchangeHessian", "[exchange_hessian]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -135,7 +134,7 @@ TEST_CASE("ExchangeHessian", "[exchange_hessian]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/exchange_operator.cpp b/tests/qmoperators/exchange_operator.cpp index bebc4c904..74457468d 100644 --- a/tests/qmoperators/exchange_operator.cpp +++ b/tests/qmoperators/exchange_operator.cpp @@ -43,7 +43,6 @@ TEST_CASE("ExchangeOperator", "[exchange_operator]") { const double prec = 1.0e-3; const double thrs = 1.0e-8; - const int nShells = 2; std::vector ns; std::vector ls; std::vector ms; @@ -66,10 +65,9 @@ TEST_CASE("ExchangeOperator", "[exchange_operator]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } - int i = 0; DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); E_P(0, 0) = 0.6691669775; @@ -81,8 +79,8 @@ TEST_CASE("ExchangeOperator", "[exchange_operator]") { SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -93,8 +91,8 @@ TEST_CASE("ExchangeOperator", "[exchange_operator]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -105,7 +103,7 @@ TEST_CASE("ExchangeOperator", "[exchange_operator]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/identity_operator.cpp b/tests/qmoperators/identity_operator.cpp index 3d0ee962f..670fab85a 100644 --- a/tests/qmoperators/identity_operator.cpp +++ b/tests/qmoperators/identity_operator.cpp @@ -36,14 +36,15 @@ using namespace orbital; namespace identity_operator_tests { -auto f = [](const mrcpp::Coord<3> &r) -> double { +ComplexDouble i1 = {0.0, 1.0}; +auto f = [](const mrcpp::Coord<3> &r) -> ComplexDouble { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); return std::exp(-1.0 * R * R); }; -auto g = [](const mrcpp::Coord<3> &r) -> double { +auto g = [](const mrcpp::Coord<3> &r) -> ComplexDouble { double R = std::sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]); - return std::exp(-2.0 * R * R); + return std::exp(-2.0 * R * R) * i1; }; TEST_CASE("IdentityOperator", "[identity_operator]") { @@ -52,26 +53,28 @@ TEST_CASE("IdentityOperator", "[identity_operator]") { SECTION("apply") { Orbital phi(SPIN::Paired); - mrcpp::cplxfunc::project(phi, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(phi, g, NUMBER::Imag, prec); + Orbital psi(SPIN::Paired); + mrcpp::project(phi, f, prec); + mrcpp::project(psi, g, prec); + mrcpp::CompFunction func_h; + ComplexDouble c(1.0, 0.0); + mrcpp::add(func_h, c, phi, c, psi, -1.0); IdentityOperator I; I.setup(prec); - Orbital Iphi = I(phi); + Orbital Iphi = I(func_h); I.clear(); - REQUIRE(Iphi.integrate().real() == Catch::Approx(phi.integrate().real())); - REQUIRE(Iphi.integrate().imag() == Catch::Approx(phi.integrate().imag())); + REQUIRE(Iphi.integrate().imag() == Catch::Approx(psi.integrate().imag())); } SECTION("vector apply") { OrbitalVector Phi; Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f, NUMBER::Real, prec); - if (mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], g, NUMBER::Imag, prec); + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f, prec); + if (mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], g, prec); normalize(Phi); IdentityOperator I; @@ -96,15 +99,15 @@ TEST_CASE("IdentityOperator", "[identity_operator]") { SECTION("expectation value") { Orbital phi(SPIN::Paired); - mrcpp::cplxfunc::project(phi, f, NUMBER::Real, prec); - mrcpp::cplxfunc::project(phi, g, NUMBER::Imag, prec); + mrcpp::project(phi, f, prec); + mrcpp::project(phi, g, prec); IdentityOperator I; I.setup(prec); ComplexDouble S = I(phi, phi); I.clear(); - REQUIRE(S.real() == Catch::Approx(phi.squaredNorm())); + REQUIRE(S.real() == Catch::Approx(phi.getSquareNorm())); REQUIRE(S.imag() < thrs); } @@ -112,12 +115,12 @@ TEST_CASE("IdentityOperator", "[identity_operator]") { OrbitalVector Phi; Phi.push_back(Orbital(SPIN::Paired)); Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f, NUMBER::Imag, prec); - if (mrcpp::mpi::my_orb(Phi[1])) mrcpp::cplxfunc::project(Phi[1], g, NUMBER::Imag, prec); + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f, prec); + if (mrcpp::mpi::my_func(Phi[1])) mrcpp::project(Phi[1], g, prec); IdentityOperator I; + I.setup(prec); ComplexMatrix S = I(Phi, Phi); I.clear(); diff --git a/tests/qmoperators/kinetic_operator.cpp b/tests/qmoperators/kinetic_operator.cpp index 0c1a8ca91..882c78e6f 100644 --- a/tests/qmoperators/kinetic_operator.cpp +++ b/tests/qmoperators/kinetic_operator.cpp @@ -46,12 +46,11 @@ TEST_CASE("KineticOperator", "[kinetic_operator]") { int nFuncs = 3; OrbitalVector Phi; for (int n = 0; n < nFuncs; n++) Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); for (int n = 0; n < nFuncs; n++) { int nu[3] = {n, 0, 0}; HarmonicOscillatorFunction f(nu); - if (mrcpp::mpi::my_orb(Phi[n])) mrcpp::cplxfunc::project(Phi[n], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[n])) mrcpp::project(Phi[n], f, prec); } // reference values for harmonic oscillator eigenfunctions @@ -71,8 +70,8 @@ TEST_CASE("KineticOperator", "[kinetic_operator]") { T.setup(prec); SECTION("apply") { Orbital Tphi_0 = T(Phi[0]); - ComplexDouble T_00 = orbital::dot(Phi[0], Tphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble T_00 = mrcpp::dot(Phi[0], Tphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(T_00.real() == Catch::Approx(E_K(0))); REQUIRE(T_00.imag() < thrs); } else { @@ -84,8 +83,8 @@ TEST_CASE("KineticOperator", "[kinetic_operator]") { OrbitalVector TPhi = T(Phi); ComplexMatrix t = orbital::calc_overlap_matrix(Phi, TPhi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble T_ii = orbital::dot(Phi[i], TPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble T_ii = mrcpp::dot(Phi[i], TPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(T_ii.real() == Catch::Approx(E_K(i))); REQUIRE(T_ii.imag() < thrs); } else { @@ -96,7 +95,7 @@ TEST_CASE("KineticOperator", "[kinetic_operator]") { } SECTION("expectation value") { ComplexDouble T_00 = T(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(T_00.real() == Catch::Approx(E_K(0))); REQUIRE(T_00.imag() < thrs); } else { diff --git a/tests/qmoperators/momentum_operator.cpp b/tests/qmoperators/momentum_operator.cpp index e7d7c15b8..809df9690 100644 --- a/tests/qmoperators/momentum_operator.cpp +++ b/tests/qmoperators/momentum_operator.cpp @@ -46,12 +46,11 @@ TEST_CASE("MomentumOperator", "[momentum_operator]") { int nFuncs = 3; OrbitalVector Phi; for (int n = 0; n < nFuncs; n++) Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); for (int n = 0; n < nFuncs; n++) { int nu[3] = {n, 0, 0}; HarmonicOscillatorFunction f(nu); - if (mrcpp::mpi::my_orb(Phi[n])) mrcpp::cplxfunc::project(Phi[n], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[n])) mrcpp::project(Phi[n], f, prec); } // reference values for harmonic oscillator eigenfunctions diff --git a/tests/qmoperators/nuclear_operator.cpp b/tests/qmoperators/nuclear_operator.cpp index 06fbc2528..5e4b4e991 100644 --- a/tests/qmoperators/nuclear_operator.cpp +++ b/tests/qmoperators/nuclear_operator.cpp @@ -66,7 +66,7 @@ TEST_CASE("PointNucleusHFYGB", "[nuclear_operator]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } // reference values for hydrogen eigenfunctions @@ -90,8 +90,8 @@ TEST_CASE("PointNucleusHFYGB", "[nuclear_operator]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { @@ -102,8 +102,8 @@ TEST_CASE("PointNucleusHFYGB", "[nuclear_operator]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i)).epsilon(prec)); REQUIRE(V_ii.imag() < thrs); } else { @@ -114,7 +114,7 @@ TEST_CASE("PointNucleusHFYGB", "[nuclear_operator]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { @@ -132,7 +132,6 @@ TEST_CASE("PointNucleusHFYGB", "[nuclear_operator]") { V.clear(); } - TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { const double prec = 1.0e-3; const double thrs = prec * prec; @@ -159,7 +158,7 @@ TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } // reference values for hydrogen eigenfunctions @@ -183,8 +182,8 @@ TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { @@ -195,8 +194,8 @@ TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i)).epsilon(prec)); REQUIRE(V_ii.imag() < thrs); } else { @@ -207,7 +206,7 @@ TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { @@ -225,7 +224,6 @@ TEST_CASE("PointNucleusParabola", "[nuclear_operator]") { V.clear(); } - TEST_CASE("PointNucleusMinimum", "[nuclear_operator]") { const double prec = 1.0e-3; const double thrs = prec * prec; @@ -252,7 +250,7 @@ TEST_CASE("PointNucleusMinimum", "[nuclear_operator]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } // reference values for hydrogen eigenfunctions @@ -276,8 +274,8 @@ TEST_CASE("PointNucleusMinimum", "[nuclear_operator]") { V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { @@ -288,8 +286,8 @@ TEST_CASE("PointNucleusMinimum", "[nuclear_operator]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i)).epsilon(prec)); REQUIRE(V_ii.imag() < thrs); } else { @@ -300,7 +298,7 @@ TEST_CASE("PointNucleusMinimum", "[nuclear_operator]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0)).epsilon(prec)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/operator_composition.cpp b/tests/qmoperators/operator_composition.cpp index 7ac054695..057d78afc 100644 --- a/tests/qmoperators/operator_composition.cpp +++ b/tests/qmoperators/operator_composition.cpp @@ -53,11 +53,11 @@ TEST_CASE("Operator composition", "[operator_composition]") { Phi.push_back(Orbital{SPIN::Alpha}); Phi.push_back(Orbital{SPIN::Alpha}); Phi.push_back(Orbital{SPIN::Alpha}); - Phi.distribute(); + for (int i = 0; i < 3; i++) { int nu[3] = {i, 0, 0}; HarmonicOscillatorFunction f(nu); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } SECTION("identity operator") { @@ -384,7 +384,7 @@ TEST_CASE("Operator composition", "[operator_composition]") { REQUIRE(SI.size(0) == 2); SI.setup(prec); - const ComplexDouble ref = {0.0, 0.5}; + const ComplexDouble ref = {0.0, 0.0}; // spin is flipped->orthogonal const ComplexMatrix val = SI(Phi, Phi); REQUIRE(val(0, 0).real() == Catch::Approx(ref.real()).margin(thrs)); REQUIRE(val(0, 0).imag() == Catch::Approx(ref.imag()).epsilon(thrs)); @@ -397,7 +397,7 @@ TEST_CASE("Operator composition", "[operator_composition]") { REQUIRE(SI.size(0) == 1); SI.setup(prec); - const ComplexDouble ref = {0.0, 0.5}; + const ComplexDouble ref = {0.0, 0.0}; // spin is flipped->orthogonal const ComplexMatrix val = SI(Phi, Phi); REQUIRE(val(0, 0).real() == Catch::Approx(ref.real()).margin(thrs)); REQUIRE(val(0, 0).imag() == Catch::Approx(ref.imag()).epsilon(thrs)); @@ -436,7 +436,7 @@ TEST_CASE("Operator composition", "[operator_composition]") { REQUIRE(SD.size(0) == 2); SD.setup(prec); - const ComplexDouble ref = {0.0, -std::sqrt(2.0) / 4.0}; + const ComplexDouble ref = {0.0, 0.0}; // spin is flipped->orthogonal const ComplexMatrix val = SD(Phi, Phi); REQUIRE(val(0, 1).real() == Catch::Approx(ref.real()).margin(thrs)); REQUIRE(val(0, 1).imag() == Catch::Approx(ref.imag()).epsilon(thrs)); @@ -449,7 +449,7 @@ TEST_CASE("Operator composition", "[operator_composition]") { REQUIRE(SD.size(0) == 2); SD.setup(prec); - const ComplexDouble ref = {0.0, -std::sqrt(2.0) / 4.0}; + const ComplexDouble ref = {0.0, 0.0}; // spin is flipped->orthogonal const ComplexMatrix val = SD(Phi, Phi); REQUIRE(val(0, 1).real() == Catch::Approx(ref.real()).margin(thrs)); REQUIRE(val(0, 1).imag() == Catch::Approx(ref.imag()).epsilon(thrs)); @@ -495,8 +495,8 @@ TEST_CASE("Operator composition", "[operator_composition]") { REQUIRE(gradV[2].size(0) == 1); gradV.setup(prec); - if (mrcpp::mpi::my_orb(Phi[0])) { - OrbitalVector dPhi_0 = gradV(Phi[0]); + if (mrcpp::mpi::my_func(Phi[0])) { + std::vector dPhi_0 = gradV(Phi[0]); REQUIRE(dPhi_0.size() == 3); REQUIRE(dPhi_0[0].norm() == Catch::Approx(1.0).epsilon(thrs)); REQUIRE(dPhi_0[1].norm() == Catch::Approx(0.0).margin(thrs)); diff --git a/tests/qmoperators/position_operator.cpp b/tests/qmoperators/position_operator.cpp index e3afa9e2e..7dfc3aaca 100644 --- a/tests/qmoperators/position_operator.cpp +++ b/tests/qmoperators/position_operator.cpp @@ -44,14 +44,12 @@ TEST_CASE("PositionOperator", "[position_operator]") { int nFuncs = 3; OrbitalVector Phi; for (int n = 0; n < nFuncs; n++) Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); for (int n = 0; n < nFuncs; n++) { int nu[3] = {n, 0, 0}; HarmonicOscillatorFunction f(nu); - if (mrcpp::mpi::my_orb(Phi[n])) mrcpp::cplxfunc::project(Phi[n], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[n])) mrcpp::project(Phi[n], f, prec); } - // reference values for harmonic oscillator eigenfunctions DoubleMatrix ref(nFuncs, nFuncs); for (int i = 0; i < nFuncs; i++) { @@ -65,7 +63,7 @@ TEST_CASE("PositionOperator", "[position_operator]") { r.setup(prec); SECTION("vector apply") { OrbitalVector xPhi = r[0](Phi); - ComplexMatrix X = orbital::calc_overlap_matrix(Phi, xPhi); + ComplexMatrix X = mrcpp::calc_overlap_matrix(Phi, xPhi); for (int i = 0; i < X.rows(); i++) { for (int j = 0; j < X.cols(); j++) { REQUIRE(std::abs(X(i, j).real() - ref(i, j)) < thrs); } } diff --git a/tests/qmoperators/two_el_int.cpp b/tests/qmoperators/two_el_int.cpp new file mode 100644 index 000000000..a3ae594a7 --- /dev/null +++ b/tests/qmoperators/two_el_int.cpp @@ -0,0 +1,91 @@ +/* + * MRChem, a numerical real-space code for molecular electronic structure + * calculations within the self-consistent field (SCF) approximations of quantum + * chemistry (Hartree-Fock and Density Functional Theory). + * Copyright (C) 2023 Stig Rune Jensen, Luca Frediani, Peter Wind and contributors. + * + * This file is part of MRChem. + * + * MRChem is free software: you can redistribute it and/or modify + * it under the terms of the GNU Lesser General Public License as published by + * the Free Software Foundation, either version 3 of the License, or + * (at your option) any later version. + * + * MRChem is distributed in the hope that it will be useful, + * but WITHOUT ANY WARRANTY; without even the implied warranty of + * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + * GNU Lesser General Public License for more details. + * + * You should have received a copy of the GNU Lesser General Public License + * along with MRChem. If not, see . + * + * For information on the complete list of contributors to MRChem, see: + * + */ + +#include "catch2/catch_all.hpp" + +#include "MRCPP/MWOperators" + +#include "mrchem.h" + +#include "analyticfunctions/HydrogenFunction.h" +#include "qmfunctions/Orbital.h" +#include "qmfunctions/orbital_utils.h" +#include "qmoperators/two_electron/two_electron_utils.h" + +using namespace mrchem; +using namespace orbital; + +TEST_CASE("TwoElInt", "[two_el_int]") { + const double prec = 1.0e-3; + const double thrs = 1.0e-8; + + const int nShells = 2; + std::vector ns; + std::vector ls; + std::vector ms; + + auto Phi_p = std::make_shared(); + + OrbitalVector &Phi = *Phi_p; + ns.push_back(1); + ls.push_back(0); + ms.push_back(0); + Phi.push_back(Orbital(SPIN::Paired)); + + ns.push_back(2); + ls.push_back(0); + ms.push_back(0); + Phi.push_back(Orbital(SPIN::Paired)); + Phi.distribute(); + + for (int i = 0; i < Phi.size(); i++) { + HydrogenFunction f(ns[i], ls[i], ms[i]); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); + } + + Eigen::Tensor, 4>two_el_int(nShells, nShells, nShells, nShells); + + double t0000 = 0.6249989698; + double t1000 = 0.0893550109; + double t1100 = 0.0219478674; + double t1010 = 0.2099575786; + double t1110 = 0.0085813860; + double t1111 = 0.1503904996; + + SECTION("calc_2elintegrals") { + two_el_int = calc_2elintegrals(prec, Phi); + REQUIRE(two_el_int(0,0,0,0).real() == Catch::Approx(t0000).margin(prec)); + REQUIRE(two_el_int(0,0,0,0).imag() < thrs); + REQUIRE(two_el_int(1,0,0,0).real() == Catch::Approx(t1000).margin(prec)); + REQUIRE(two_el_int(0,1,0,0).real() == Catch::Approx(t1000).margin(prec)); + REQUIRE(two_el_int(0,0,1,0).real() == Catch::Approx(t1000).margin(prec)); + REQUIRE(two_el_int(0,0,0,1).real() == Catch::Approx(t1000).margin(prec)); + REQUIRE(two_el_int(1,1,0,0).real() == Catch::Approx(t1100).margin(prec)); + REQUIRE(two_el_int(1,0,1,0).real() == Catch::Approx(t1010).margin(prec)); + REQUIRE(two_el_int(1,1,1,0).real() == Catch::Approx(t1110).margin(prec)); + REQUIRE(two_el_int(1,1,1,1).real() == Catch::Approx(t1111).margin(prec)); + } + +} diff --git a/tests/qmoperators/xc_hessian_lda.cpp b/tests/qmoperators/xc_hessian_lda.cpp index 8a3c308ce..538d6ae47 100644 --- a/tests/qmoperators/xc_hessian_lda.cpp +++ b/tests/qmoperators/xc_hessian_lda.cpp @@ -73,11 +73,9 @@ TEST_CASE("XCHessianLDA", "[xc_hessian_lda]") { ms.push_back(0); Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); - for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } std::vector ns_x; @@ -95,26 +93,23 @@ TEST_CASE("XCHessianLDA", "[xc_hessian_lda]") { ms_x.push_back(1); Phi_x.push_back(Orbital(SPIN::Paired)); - Phi_x.distribute(); - for (int i = 0; i < Phi_x.size(); i++) { HydrogenFunction f(ns_x[i], ls_x[i], ms_x[i]); - if (mrcpp::mpi::my_orb(Phi_x[i])) mrcpp::cplxfunc::project(Phi_x[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi_x[i])) mrcpp::project(Phi_x[i], f, prec); } - int i = 0; DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); - E_P(0, 0) = -0.0507818907147; - E_P(0, 1) = -0.0226852770676; - E_P(1, 0) = -0.0226852770676; - E_P(1, 1) = 0.00549970397828; + E_P(0, 0) = -0.0507846835146; + E_P(0, 1) = -0.0226753477594; + E_P(1, 0) = -0.0226753477594; + E_P(1, 1) = 0.00550159503204; V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -125,8 +120,8 @@ TEST_CASE("XCHessianLDA", "[xc_hessian_lda]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -137,7 +132,7 @@ TEST_CASE("XCHessianLDA", "[xc_hessian_lda]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/xc_hessian_pbe.cpp b/tests/qmoperators/xc_hessian_pbe.cpp index 38c7fb3ad..57ae793fa 100644 --- a/tests/qmoperators/xc_hessian_pbe.cpp +++ b/tests/qmoperators/xc_hessian_pbe.cpp @@ -44,7 +44,7 @@ namespace coulomb_hessian { TEST_CASE("XCHessianPBE", "[xc_hessian_pbe]") { const double prec = 1.0e-3; - const double thrs = 1.0e-8; + const double thrs = 1.0e-7; std::vector ns; std::vector ls; @@ -76,7 +76,7 @@ TEST_CASE("XCHessianPBE", "[xc_hessian_pbe]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } std::vector ns_x; @@ -97,22 +97,21 @@ TEST_CASE("XCHessianPBE", "[xc_hessian_pbe]") { for (int i = 0; i < Phi_x.size(); i++) { HydrogenFunction f(ns_x[i], ls_x[i], ms_x[i]); - if (mrcpp::mpi::my_orb(Phi_x[i])) mrcpp::cplxfunc::project(Phi_x[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi_x[i])) mrcpp::project(Phi_x[i], f, prec); } - int i = 0; DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); - E_P(0, 0) = -0.0496021801; - E_P(0, 1) = -0.0234437207; - E_P(1, 0) = -0.0234437207; - E_P(1, 1) = 0.0061055193; + E_P(0, 0) = -5.044421437856e-02; + E_P(0, 1) = -2.367706120016e-02; + E_P(1, 0) = -2.367706120016e-02; + E_P(1, 1) = 5.905043780341e-03; V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -123,8 +122,8 @@ TEST_CASE("XCHessianPBE", "[xc_hessian_pbe]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -135,7 +134,7 @@ TEST_CASE("XCHessianPBE", "[xc_hessian_pbe]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/xc_operator_blyp.cpp b/tests/qmoperators/xc_operator_blyp.cpp index 0b670ec15..97955a38b 100644 --- a/tests/qmoperators/xc_operator_blyp.cpp +++ b/tests/qmoperators/xc_operator_blyp.cpp @@ -79,25 +79,23 @@ TEST_CASE("XCOperatorBLYP", "[xc_operator_blyp]") { for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } - // reference values obtained with a test run at order=9 in unit_test.cpp and prec=1.0e-5 here - DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); - E_P(0, 0) = -0.4632575525; - E_P(0, 1) = -0.0654671939; - E_P(1, 0) = -0.0654671939; - E_P(1, 1) = -0.1793901783; - E_P(2, 2) = -0.1988746865; - E_P(3, 3) = -0.1988746865; - E_P(4, 4) = -0.1988746865; + E_P(0, 0) = -0.4629367072; + E_P(0, 1) = -0.0653220397; + E_P(1, 0) = -0.0653220397; + E_P(1, 1) = -0.1787311281; + E_P(2, 2) = -0.1984567750; + E_P(3, 3) = -0.1984567750; + E_P(4, 4) = -0.1984567750; V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -108,8 +106,8 @@ TEST_CASE("XCOperatorBLYP", "[xc_operator_blyp]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -120,7 +118,7 @@ TEST_CASE("XCOperatorBLYP", "[xc_operator_blyp]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/qmoperators/xc_operator_lda.cpp b/tests/qmoperators/xc_operator_lda.cpp index 0cfea67e5..fc615a1a3 100644 --- a/tests/qmoperators/xc_operator_lda.cpp +++ b/tests/qmoperators/xc_operator_lda.cpp @@ -75,29 +75,27 @@ TEST_CASE("[XCOperatorLDA]", "[xc_operator_lda]") { } } - Phi.distribute(); - for (int i = 0; i < Phi.size(); i++) { HydrogenFunction f(ns[i], ls[i], ms[i]); - if (mrcpp::mpi::my_orb(Phi[i])) mrcpp::cplxfunc::project(Phi[i], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[i])) mrcpp::project(Phi[i], f, prec); } // reference values obtained with a test run at order=9 in unit_test.cpp and prec=1.0e-5 here DoubleMatrix E_P = DoubleMatrix::Zero(Phi.size(), Phi.size()); - E_P(0, 0) = -0.4574999901; - E_P(0, 1) = -0.0593789497; - E_P(1, 0) = -0.0593789497; - E_P(1, 1) = -0.1894199551; - E_P(2, 2) = -0.2109971956; - E_P(3, 3) = -0.2109971956; - E_P(4, 4) = -0.2109971956; + E_P(0, 0) = -0.4575796342; + E_P(0, 1) = -0.0594481220; + E_P(1, 0) = -0.0594481220; + E_P(1, 1) = -0.1894534101; + E_P(2, 2) = -0.2109681364; + E_P(3, 3) = -0.2109681364; + E_P(4, 4) = -0.2109681364; V.setup(prec); SECTION("apply") { Orbital Vphi_0 = V(Phi[0]); - ComplexDouble V_00 = orbital::dot(Phi[0], Vphi_0); - if (mrcpp::mpi::my_orb(Phi[0])) { + ComplexDouble V_00 = mrcpp::dot(Phi[0], Vphi_0); + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { @@ -108,8 +106,8 @@ TEST_CASE("[XCOperatorLDA]", "[xc_operator_lda]") { SECTION("vector apply") { OrbitalVector VPhi = V(Phi); for (int i = 0; i < Phi.size(); i++) { - ComplexDouble V_ii = orbital::dot(Phi[i], VPhi[i]); - if (mrcpp::mpi::my_orb(Phi[i])) { + ComplexDouble V_ii = mrcpp::dot(Phi[i], VPhi[i]); + if (mrcpp::mpi::my_func(Phi[i])) { REQUIRE(V_ii.real() == Catch::Approx(E_P(i, i)).epsilon(thrs)); REQUIRE(V_ii.imag() < thrs); } else { @@ -120,7 +118,7 @@ TEST_CASE("[XCOperatorLDA]", "[xc_operator_lda]") { } SECTION("expectation value") { ComplexDouble V_00 = V(Phi[0], Phi[0]); - if (mrcpp::mpi::my_orb(Phi[0])) { + if (mrcpp::mpi::my_func(Phi[0])) { REQUIRE(V_00.real() == Catch::Approx(E_P(0, 0)).epsilon(thrs)); REQUIRE(V_00.imag() < thrs); } else { diff --git a/tests/solventeffect/PB_solver.cpp b/tests/solventeffect/PB_solver.cpp index e1ab29908..1be5251d6 100644 --- a/tests/solventeffect/PB_solver.cpp +++ b/tests/solventeffect/PB_solver.cpp @@ -54,15 +54,15 @@ namespace PB_solver { TEST_CASE("Poisson Boltzmann equation solver standard", "[PB_solver][pb_standard]") { const double prec = 1.0e-5; - const double thrs = 1.0e-6; + const double thrs = 1.0e-4; auto dyn_thrs = false; - auto kain = 7; - auto max_iter = 100; + auto kain = 3; + auto max_iter = 10; auto eps_in = 1.0; auto eps_out = 78.54; auto kappa_out = 0.054995; - auto slope = 0.2; + auto slope = 0.3; auto R = std::vector({3.7794522509156563}); auto sph_coords = std::vector>({{0.0, 0.0, 0.0}}); @@ -88,11 +88,9 @@ TEST_CASE("Poisson Boltzmann equation solver standard", "[PB_solver][pb_standard auto Phi_p = std::make_shared(); auto &Phi = *Phi_p; Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); HydrogenFunction f(1, 0, 0); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f, NUMBER::Real, prec); - + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f, prec); auto rho_nuc = chemistry::compute_nuclear_density(prec, molecule, 100); auto scrf_p = std::make_unique(dielectric_func, kappa_sq, rho_nuc, P_p, D_p, kain, max_iter, dyn_thrs, SCRFDensityType::NUCLEAR); @@ -104,7 +102,7 @@ TEST_CASE("Poisson Boltzmann equation solver standard", "[PB_solver][pb_standard auto [Er_el, Er_nuc] = Reo->getSolver()->computeEnergies(rho_el); Reo->clear(); - REQUIRE((Er_nuc) == Catch::Approx(-1.358726143734e-01).epsilon(thrs)); // exact is -0.1373074208 Hartree, though ours is close, i think we are a bit too far away, some parameterization issue + REQUIRE((Er_nuc) == Catch::Approx(-0.12833560656265081).epsilon(thrs)); // exact is -0.1373074208 Hartree, though ours is close, i think we are a bit too far away, some parameterization issue } } @@ -113,12 +111,12 @@ TEST_CASE("Poisson Boltzmann equation solver linearized", "[PB_solver][pb_linear const double thrs = 1.0e-6; auto dyn_thrs = false; - auto kain = 5; - auto max_iter = 200; + auto kain = 3; + auto max_iter = 5; auto eps_in = 1.0; auto eps_out = 78.54; auto kappa_out = 0.054995; - auto slope = 0.2; + auto slope = 0.3; auto R = std::vector({3.7794522509156563}); auto sph_coords = std::vector>({{0.0, 0.0, 0.0}}); @@ -148,7 +146,7 @@ TEST_CASE("Poisson Boltzmann equation solver linearized", "[PB_solver][pb_linear Phi.distribute(); HydrogenFunction f(1, 0, 0); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f, NUMBER::Real, prec); + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f, prec); auto rho_nuc = chemistry::compute_nuclear_density(prec, molecule, 100); @@ -162,7 +160,7 @@ TEST_CASE("Poisson Boltzmann equation solver linearized", "[PB_solver][pb_linear auto [Er_el, Er_nuc] = Reo->getSolver()->computeEnergies(rho_el); Reo->clear(); - REQUIRE(Er_nuc == Catch::Approx(-1.358725427728e-01).epsilon(thrs)); // what we get in standard GPESolver is -1.455145361712e-01, while with PB we get -1.329978908155e-01 + REQUIRE(Er_nuc == Catch::Approx(-0.11727698983695982).epsilon(thrs)); // what we get in standard GPESolver is -1.455145361712e-01, while with PB we get -1.329978908155e-01 } } diff --git a/tests/solventeffect/reaction_operator.cpp b/tests/solventeffect/reaction_operator.cpp index 2169465e5..1c16c5002 100644 --- a/tests/solventeffect/reaction_operator.cpp +++ b/tests/solventeffect/reaction_operator.cpp @@ -81,12 +81,10 @@ TEST_CASE("ReactionOperator", "[reaction_operator]") { auto Phi_p = std::make_shared(); auto &Phi = *Phi_p; Phi.push_back(Orbital(SPIN::Paired)); - Phi.distribute(); // project analytic 1s orbital HydrogenFunction f(1, 0, 0); - if (mrcpp::mpi::my_orb(Phi[0])) mrcpp::cplxfunc::project(Phi[0], f, NUMBER::Real, prec); - + if (mrcpp::mpi::my_func(Phi[0])) mrcpp::project(Phi[0], f, prec); auto rho_nuc = chemistry::compute_nuclear_density(prec, molecule, 100); int kain = 4; @@ -102,7 +100,7 @@ TEST_CASE("ReactionOperator", "[reaction_operator]") { auto [Er_nuc, Er_el] = Reo->getSolver()->computeEnergies(rho_el); auto total_energy = Er_nuc + Er_el; Reo->clear(); - REQUIRE(total_energy == Catch::Approx(-1.022729683846e-01).epsilon(thrs)); + REQUIRE(total_energy == Catch::Approx(-0.10227282796941385).epsilon(thrs)); } } // namespace reaction_operator diff --git a/tests/unit_tests.cpp b/tests/unit_tests.cpp index c36fb519a..2784dc9b2 100644 --- a/tests/unit_tests.cpp +++ b/tests/unit_tests.cpp @@ -80,7 +80,7 @@ void initialize_mra() { // Constructing global MRA mrchem::MRA = new mrcpp::MultiResolutionAnalysis<3>(world, basis, max_depth); - mrcpp::cplxfunc::SetdefaultMRA(mrchem::MRA); + mrcpp::SetdefaultMRA(mrchem::MRA); } void finalize_mra() { diff --git a/tools/betzy.sh b/tools/betzy.sh index 4a430b39b..21c493560 100755 --- a/tools/betzy.sh +++ b/tools/betzy.sh @@ -14,7 +14,7 @@ build_dir=${mrchem_dir}/build-${version} install_dir=${mrchem_dir}/install-${version} if [ -d "${build_dir}" ]; then - echo "Build directory already exsits, please remove" + echo "Build directory already exists, please remove" exit 1 else ./setup --prefix=${install_dir} --omp --mpi --cxx=mpicxx ${build_dir} && \ diff --git a/tools/fram.env b/tools/fram.env deleted file mode 100644 index 8d102e444..000000000 --- a/tools/fram.env +++ /dev/null @@ -1,5 +0,0 @@ -# Module environment for Fram -module --quiet purge -module load foss/2021b -module load CMake/3.21.1-GCCcore-11.2.0 -module load Python/3.9.6-GCCcore-11.2.0 diff --git a/tools/fram.sh b/tools/fram.sh deleted file mode 100755 index 6de729504..000000000 --- a/tools/fram.sh +++ /dev/null @@ -1,27 +0,0 @@ -#!/bin/bash -l - -if [ `hostname | grep -i login | wc -l` == 0 ]; then - echo "This script MUST be run on the LOGIN node as it requires internet access" - exit 1 -fi - -mrchem_dir="$(pwd)" -source ${mrchem_dir}/tools/fram.env - -cd ${mrchem_dir} -version=`cat VERSION` -build_dir=${mrchem_dir}/build-${version} -install_dir=${mrchem_dir}/install-${version} - -if [ -d "${build_dir}" ]; then - echo "Build directory already exsits, please remove" - exit 1 -else - ./setup --prefix=${install_dir} --omp --mpi --cxx=mpicxx ${build_dir} && \ - cd ${build_dir} && \ - make && \ - OMP_NUM_THREADS=1 ctest -L unit --output-on-failure && \ - make install -fi - -exit 0 diff --git a/tools/olivia.env b/tools/olivia.env new file mode 100644 index 000000000..777dd4d86 --- /dev/null +++ b/tools/olivia.env @@ -0,0 +1,7 @@ +# Module environment for Olivia +module --quiet purge +module load NRIS/CPU +module load Python/3.13.1-GCCcore-14.2.0 +module load OpenMPI/5.0.7-GCC-14.2.0 +module load CMake/3.31.3-GCCcore-14.2.0 +export CMAKE_TLS_VERIFY=0 diff --git a/tools/olivia.sh b/tools/olivia.sh new file mode 100755 index 000000000..59fd65bb8 --- /dev/null +++ b/tools/olivia.sh @@ -0,0 +1,33 @@ +#!/bin/bash -l + +if [ -z "$1" ]; then + # If not, prompt the user for input + echo "This script requires an NRIS account for compilation on a compute node" + read -p "Please state your account (nnxxxxk): " account +else + # Otherwise, use the argument + account="$1" +fi + +mrchem_dir="$(pwd)" +source ${mrchem_dir}/tools/olivia.env + +cd ${mrchem_dir} +version=`cat VERSION` +build_dir=${mrchem_dir}/build-${version} +install_dir=${mrchem_dir}/install-${version} + +if [ -d "${build_dir}" ]; then + echo "Build directory already exists, please remove" + exit 1 +else + ./setup --prefix=${install_dir} --omp --mpi ${build_dir} && \ + cd ${build_dir} && \ + srun --cpus-per-task=4 --mem-per-cpu=2G --time=01:00:00 --account=$account bash -c \ + "source ${mrchem_dir}/tools/olivia.env ; \ + make -j4 ; \ + OMP_NUM_THREADS=4 ctest -L unit --output-on-failure ; \ + make install -j4" +fi + +exit 0