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* traceless quadrupole moment implementation for SCF * formatting and whitespace * allow setting origin location in dip_moment * pass with_origin through analyze; update dipole test to use explicit origin * use (0,0,0) as default origin for dipole/quadrupole
* Add support for fractional coordinates in Cell * Handle undefined attributes in Cell.to_mol()
* Use scipy.fft module by default * Optimize cache utilization of fft * lint error * fix flake F841 warning * disable flake8
* add mulliken_meta for kscf * bug fix for j-build in get_jk * bug fix for k-build in get_jk * clean up mulliken_meta * update k2gamma to_supercell_ao_integrals * update pop test for k2gamma * fix flake8 * update ref pop/chg value in kscf tests * update comment * Update the docstring of mulliken_meta * Update docstring of mulliken_meta * Update kuhf.py --------- Co-authored-by: hongzhouye <> Co-authored-by: Qiming Sun <osirpt.sun@gmail.com>
fishjojo
approved these changes
Aug 29, 2024
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