Add support for EEQ-BC partial charges in DFT-D4#311
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marvinfriede merged 8 commits intodftd4:mainfrom Nov 10, 2025
Merged
Add support for EEQ-BC partial charges in DFT-D4#311marvinfriede merged 8 commits intodftd4:mainfrom
marvinfriede merged 8 commits intodftd4:mainfrom
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Pull Request Overview
This PR adds EEQ-BC (Bond-Capacity Electronegativity Equilibration) support to DFT-D4 as an alternative charge model for partial charge calculation. The primary purpose is to incorporate a new multicharge model for more accurate charge determination in dispersion calculations.
Key changes:
- Integrates multicharge dependency for charge calculation instead of the previous local implementation
- Renames charge selection parameter from
reftoqmodto clarify it refers to charge models - Adds EEQ-BC charge model option alongside existing EEQ and GFN2 models
Reviewed Changes
Copilot reviewed 20 out of 22 changed files in this pull request and generated 4 comments.
Show a summary per file
| File | Description |
|---|---|
| test/unit/test_model.f90 | Updates test suite to use multicharge library and adds EEQ-BC test cases |
| test/unit/test_dftd4.f90 | Adds integration tests for EEQ-BC charge model with D4 and D4S dispersion |
| subprojects/multicharge.wrap | Updates multicharge dependency to HEAD revision |
| src/dftd4/reference.f90 | Adds EEQ-BC reference charge and polarizability calculation functions |
| src/dftd4/model/type.f90 | Renames d4_ref to d4_qmod and adds EEQBC option to charge model enum |
| src/dftd4/model/d4s.f90 | Updates D4S model to support multicharge integration and EEQ-BC |
| src/dftd4/model/d4.f90 | Updates D4 model to support multicharge integration and EEQ-BC |
| src/dftd4/model.f90 | Updates model wrapper to pass qmod parameter |
| src/dftd4/disp.f90 | Replaces local charge calculation with multicharge library calls |
| src/dftd4.f90 | Exports d4_qmod enum for public API |
| app/driver.f90 | Adds command-line support for selecting charge models |
| app/cli.f90 | Implements --qmodel command-line argument |
| app/04-energy-d4-eeqbc.json | Reference test output for EEQ-BC energy calculation |
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #311 +/- ##
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+ Coverage 41.13% 63.92% +22.79%
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Files 33 20 -13
Lines 2966 1325 -1641
Branches 1347 203 -1144
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- Hits 1220 847 -373
+ Misses 1005 335 -670
+ Partials 741 143 -598 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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marvinfriede
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Sep 18, 2025
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marvinfriede
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Nov 10, 2025
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This PR incorporates the EEQ-BC model to calculate the partial charges in DFT-D4.
reftoqmodto avoid any confusion with the reference systems or polarizabilities.All tests should work after #310