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A
examples\geomopt\01-geomeTRIC.py
 2 -
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pyscf\pbc\mp\test\test_kpoint.py
12 6 -
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pyscf\df\grad\rhf.py
31 5 1
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pyscf\pbc\mp\test\test_mask_uhf.py
32 2 -
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examples\pbc\09-init_from_ase.py
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pyscf\pbc\mpicc\__init__.py
1 2 -
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examples\pbc\09-talk_to_ase.py
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pyscf\pbc\mpicc\kintermediates_rhf.py
216 3 -
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examples\1-advanced\030-transition_dipole.py
1 2 -
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pyscf\pbc\scf\_response_functions.py
28 2 1
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pyscf\pbc\scf\__init__.py
14 3 -
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.codecov.yml
 2 -
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.github\workflows\ci_macos\deps_apt.sh
 2 -
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conda\build.sh
 3 -
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examples\1-advanced\018-dmrg_casscf_for_feporph.py
3 1 -
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examples\ao2mo\01-outcore.py
 1 -
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examples\fci\33-rotate_wfn.py
 2 -
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examples\pbc\05-input_pp.py
 1 -
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pyscf\df\__init__.py
1 3 -
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pyscf\pbc\lib\chkfile.py
3 4 -