Activate solvation, electric fields, constraints and some properties with tblite#1397
Merged
thfroitzheim merged 17 commits intogrimme-lab:mainfrom Apr 14, 2026
Merged
Activate solvation, electric fields, constraints and some properties with tblite#1397thfroitzheim merged 17 commits intogrimme-lab:mainfrom
thfroitzheim merged 17 commits intogrimme-lab:mainfrom
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Pull request overview
This PR expands the tblite backend integration to support solvation models, external electric fields, missing constraint-related potentials/energies in the tblite singlepoint path, and basic property output via tblite post-processing.
Changes:
- Adds tblite-side solvation input wiring (GBSA/ALPB plus non-parameterized GB/GBE and COSMO) and enables
--efieldsupport for tblite. - Extends tblite singlepoint to run post-processing (bond orders, multipoles) and to include constraint/restraint contributions in the reported total energy/summary.
- Adds unit tests covering solvation variants and electric-field behavior for tblite.
Reviewed changes
Copilot reviewed 7 out of 7 changed files in this pull request and generated 9 comments.
Show a summary per file
| File | Description |
|---|---|
| test/unit/test_tblite.f90 | Adds tblite unit tests for solvation models and electric field. |
| src/xhelp.f90 | Documents --efield, --gb, and --gbe CLI options. |
| src/vertical.f90 | Ensures tblite wavefunction state is copied/updated in vertical workflows when enabled. |
| src/type/data.f90 | Adds storage for tblite results in scc_results (guarded by WITH_TBLITE). |
| src/tblite/calculator.F90 | Implements tblite solvation input construction, efield container, tblite post-processing, and constraint energy handling. |
| src/prog/main.F90 | Wires CLI parsing to populate tblite efield/solvation inputs and enables tblite property output. |
| src/main/property.F90 | Adds tblite-specific property output using tblite’s ASCII output utilities and post-processing results. |
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Pull request overview
Copilot reviewed 11 out of 11 changed files in this pull request and generated 5 comments.
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chselz
previously approved these changes
Apr 14, 2026
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LGTM, i think if we use tblite as the sole backend for hamiltonians a lot of stuff will clear up from what now seems a bit hacky.
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Activates the now fixed solvation with tblite. To be consistent with tblite, I added the non-parametrized versions of GBSA and ALPB. The electric field should have been working all along, but I also activated it through the CLI.
For constraints the required additional potentials were simply missing. I also added a summary output, which contains the constraint energy.
Since we had no properties at all with tblite, I added the basic stuff via the tblite post-processing (additional properties will follow in further PRs).