Full and approximate polaritonic ADC energies up to second order#153

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BauerMarco wants to merge 69 commits intoadc-connect:masterfrom

BauerMarco:master

Commits on Jul 1, 2021

qed adc1
BauerMarco
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Commits on Jul 7, 2021

qed-adc2 equations without adjustments to vector- and matrix class
BauerMarco
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Commits on Jul 9, 2021

added the lower order terms to all second order blocks
BauerMarco
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Commits on Jul 13, 2021

full qed-adc2 converges for few states of all tested molecules and basis sets, but performance is garbage
BauerMarco
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Commits on Jul 17, 2021

adc1 expanded to also include doubly excited photonic contributions
BauerMarco
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Commits on Aug 12, 2021

still trying to fix the symmetry problem, which is probably not only due to the doubles symmetry of the independent blocks
BauerMarco
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Commits on Aug 19, 2021

still trying to fix the symmetry problem
BauerMarco
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Commits on Aug 24, 2021

symmetry seems to work fine with restricted triples or singles
BauerMarco
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Commits on Sep 16, 2021

Lanczos works for qed, applied massive improvement to guesses. Also Davidson intermediate results can now be given to Lanczos after e.g. max_iter is reached, for arbitrary convergence, since Davids…
BauerMarco
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Commits on Oct 8, 2021

check
BauerMarco
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Commits on Oct 13, 2021

check
BauerMarco
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Commits on Oct 19, 2021

check
BauerMarco
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Commits on Oct 26, 2021

enabled qed-adc1 from qed-hf reference (for single + double photon dispersion)
BauerMarco
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Commits on Nov 29, 2021

started correcting for wrong factors (cancellations should be done by now)...probably some factors are still wrong
BauerMarco
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Commits on Nov 30, 2021

some factors are still wrong
BauerMarco
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Commits on Dec 16, 2021

Commits on Dec 17, 2021

cashed some stuff in matrix.py
BauerMarco
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Commits on Jan 17, 2022

corrected QED-ADC(2) from QED-HF reference (should be correct now and ready for testing)
BauerMarco
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Commits on Feb 3, 2022

removed .gs from the implementation (since it is always zero) and implemented the full_diagonalization option, where a full QED guess, (3 * adc_matrix + 2) guesses, is build. Care that at the momen…
BauerMarco
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Commits on Feb 15, 2022

added the possibility to only take first order photonic coupling into account, while electronic terms (including vacuum coupling to the quantized field) are taken into account through second order.
BauerMarco
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Commits on Feb 18, 2022

Commits on Feb 21, 2022

uncommented missing H_1 terms in photonic coupling blocks
BauerMarco
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Commits on Feb 25, 2022

corrected mistake within the qed pphh_ph (and vice versa) blocks
BauerMarco
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Commits on Mar 2, 2022

corrected sign error in ph_pphh photonic coupling blocks
BauerMarco
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Commits on Mar 3, 2022

full_diagonalize option included for qed-adc(1)
BauerMarco
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Commits on Mar 8, 2022

added omega with corresponding factor to diagonal doubles space
BauerMarco
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Commits on Mar 9, 2022

added 1. order coupling blocks to first order coupling
BauerMarco
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Commits on Mar 11, 2022

corrected the scaling factor for omega in the doubles block
BauerMarco
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Commits on Mar 16, 2022

documentary stuff
BauerMarco
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Commits on Mar 18, 2022

Commits on Mar 21, 2022

QED-ADC(2) test works now
BauerMarco
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Commits on May 6, 2022

less printout in davidson
BauerMarco
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Commits on May 16, 2022

import for orbital energies and restricted checks in psi4 now works via Fa and Fb element (instead of epsilon_a and epsilon_b), which enables an easy transformation into an other basis, as required…
BauerMarco
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Commits on May 17, 2022

orbital energies in psi4 backend need to be adjusted, depending on input. Usually epsilon is sufficient, but for psi4numpy qed_rhf implementation Fa.diagonal is required!
BauerMarco
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Commits on May 20, 2022

adjusted psi4 backend for hilbert qed-(u/r)hf and psi4numpy cqed-rhf import
BauerMarco
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Commits on May 22, 2022

merge check from qed_adc into master
Marco Bauer
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Commits on May 24, 2022

merged changes from master into submatrix class
Marco Bauer
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Commits on Jun 2, 2022

AdcMatrix.py now has only one matrix class, which is capable of handling the QED and standard method. Otherwise some cleanup has been done.
Marco Bauer
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Commits on Jun 8, 2022

included approximation scheme, which seems to provide a tiny error, originating from slightly different excitation vectors. Lots of cleanup done as well.
Marco Bauer
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Commits on Jul 4, 2022

Commits on Jul 5, 2022

reintroduced approx method
BauerMarco
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Commits on Jul 13, 2022

no printout from LazyMp anymore
BauerMarco
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Commits on Jul 28, 2022

started with qed test
BauerMarco
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Commits on Aug 1, 2022

qed parameters can now also be set via the run_adc function. Tests for the QED method have been added as well.
BauerMarco
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Commits on Aug 2, 2022

less printout and made the max subspace for qed a fully manual option, instead of always doubling it.
BauerMarco
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Commits on Aug 10, 2022

making the linter happy
BauerMarco
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Commits on Aug 22, 2022

removed numerical inconsistency of approx method, by reintroducing the adjusted dispatch routine in tdm
BauerMarco
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Commits on Sep 9, 2022

adapted the test cases, so they also don't fail, if all tests are run. Furthermore, qed parameters are now passed directly into the ReferenceState, easing up conditions.
BauerMarco
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Commits on Oct 4, 2022

apparently mp1 contribution got added twice in qed-mp2 energy from non-polaritonic hf reference. Also missing indentation, leading to unbounded errors in backends init has been inserted.
BauerMarco
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Commits on Oct 13, 2022

Commits on Oct 27, 2022

Commits on Oct 28, 2022

Commits on Feb 21, 2023

corrected qed_t1 denominator
BauerMarco
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Commits on Dec 14, 2023

arbitrary spatial orientations for polaritonic frequency and coupling are now supported
BauerMarco
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Commits on Feb 28, 2024

make quasi-diabatic matrices accessible from resulting ExcitedStates object.
Marco Bauer
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