Add MSDFT method #77
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Add MSDFT method #77
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sunqm
commented
Nov 4, 2024
The "sm-t" use the difference energy difference between mix state and Ms=1 triplet state as the coupling between two symmetry-adapted mix state. This can be more accurate than the approximate HF coupling. |
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@baopengbp the code can reproduce the result of the script you sent me. To optimize the performance, I have changed most of your original implementation. Please check if the new implementation make sense to you. |
fishjojo
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Dec 18, 2024
stephen-quiton
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Jan 1, 2025
* Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests
sunqm
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Jan 20, 2025
* begin khf_stagger implementation * Save progress * More progress * Create tests, delete __init__.py s * Progress on tests. Something might be up with split-scf * Fix split scf * Renaming symbols * refactoring * Begin example file, add KRKS compatibility * Progress on KRKS, fixing bug with regular version * Fixed regular * Cleanup, finalize example * Add documentation * Formatting * pep-625 compliance * Compatibility issue when building aarch64 wheel * Update pypi upload configurations * Add MSDFT method (#77) * Add MSDFT method * Using generalized Slater-Condon rules for HF integrals in NOCI * Add comments * typo * Lint * Fix bug in nuclear energy treatments * Error in sm_t * Update tests * Update tests * Adjust threshold in tests * Adjust tests * Numerical noises in mcpdft tests * Remove 2d code * Formatting * Fix split-scf bug. Switch to FFTDF in tests (verified with QChem). * Small cleanup * Fix typos * Fix flake8, typos, unneeded print statements * turn build_probe_cell, modified_madelung, converged_modified into static methods of KHF_stagger * Refactoring staggered mesh exchange calculation * Refactor kernel function. Non-scf and split-scf now just asserts mf.converged instead of calling mf.kernel * fix flake8 * Rename functions and fix documentation for clairity * Remove xcfun --------- Co-authored-by: Qiming Sun <[email protected]>
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@baopengbp This implementation basically follows your original version. I'm not clear what are the "sm-t" eigenvalues, so I didn't implement them in this version. Please have a look whether this implementation makes sense.