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Pull request overview
This PR fixes the C-API behavior for the atm/MBD toggle (s9 parameter) and adds a regression test to ensure the bug does not reappear.
Changes:
- Update
load_rational_damping_apito explicitly sets9to1.0_wpwhenatmis true and0.0_wpwhenatmis false. - Add
test_mbd_togglein the C API example test to compare energies with MBD on vs. off and verify they differ. - Wire the new test into
mainso it is executed with the other API tests.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 2 comments.
| File | Description |
|---|---|
src/dftd4/api.f90 |
Fixes load_rational_damping_api so s9 is set correctly for both atm=.true. and atm=.false.. |
test/api/example.c |
Adds test_mbd_toggle that exercises the atm boolean in dftd4_load_rational_damping and ensures MBD-on/off energies are not (near-)identical; registers the new test in main. |
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