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Staggered mesh method for PBC exact exchange (#98)
* 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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