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pyscf
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Issues
A
pyscf\df\hessian\uks.py
16 4 -
A
pyscf\pbc\scf\cphf.py
20 3 -
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examples\pbc\12-gamma_point_post_hf.py
 2 -
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pyscf\df\outcore.py
27 13 -
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pyscf\ci\test\test_gcisd.py
13 1 -
A
pyscf\pbc\gto\pseudo\parse_cp2k.py
27 2 -
A
pyscf\pbc\gto\pseudo\pp_int.py
44 3 -
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examples\pbc\21-k_points_all_electron_scf.py
 5 -
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examples\ao2mo\00-mo_integrals.py
 2 -
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examples\fci\31-apply_2nd_quantized_op.py
 1 -
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examples\mrpt\41-for_state_average.py
 1 -
A
pyscf\ci\test\test_ucisd.py
7 2 -
A
pyscf\pbc\gto\pseudo\split_GTH_POTENTIALS.py
14 2 -
A
pyscf\pbc\gto\pseudo\test\test_pp.py
23 2 -
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pyscf\pbc\gto\test\test_cell.py
23 6 -
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pyscf\pbc\gto\test\test_pbcintor.py
 1 -
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examples\nmr\crco6-nr-msc.py
 1 -
A
pyscf\data\__init__.py
 1 -
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pyscf\pbc\gto\test\test_rcut.py
3 1 -
A
pyscf\pbc\gw\__init__.py
 1 -