Fix DFT-D4 calculations for charged systems#7532
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Pull request overview
This PR fixes DFT-D4 dispersion calculations for charged systems by explicitly computing and passing the system’s net charge into the DFTD4 structure creation, and extends unit tests to cover charged-system behavior.
Changes:
- Compute
total_charge_from pseudopotential valence charges andnelec, and pass it todftd4_new_structureinstead ofnullptr. - Add/adjust D4 unit test fixture initialization (Si valence
zv, electron count). - Add a charged-system regression test for D4 energy.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
| source/source_hamilt/module_vdw/vdwd4.h | Adds stored total charge field for DFT-D4 structure creation. |
| source/source_hamilt/module_vdw/vdwd4.cpp | Computes total charge and passes it to DFTD4 structure construction. |
| source/source_hamilt/module_vdw/test/vdw_test.cpp | Initializes Si valence/electron count and adds charged-system D4 energy test. |
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Fixes DFT-D4 calculations for charged systems.
Previously, ABACUS passed a null charge pointer when creating the DFTD4 structure, causing DFTD4 to assume a neutral system unconditionally. The total system charge is now computed from the pseudopotential valence charges and the final electron count, and passed explicitly to DFTD4.
The D4 test fixture now initializes the Si valence charge explicitly, and a charged-system regression test has been added. Neutral-system results should remain unchanged.