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pyscf
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A
pyscf\lib\pbc\optimizer.h
0 1 -
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pyscf\lib\gto\ft_ao.h
0 5 -
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pyscf\gto\basis\parse_ccECP.sh
 2 -
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examples\ao2mo\01-outcore.py
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examples\fci\33-rotate_wfn.py
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examples\pbc\05-input_pp.py
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examples\1-advanced\030-transition_dipole.py
1 2 -
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examples\geomopt\02-as_pyscf_method.py
1 4 -
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examples\ao2mo\11-ump2.py
1 1 -
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examples\geomopt\13-ccsd_t.py
1 2 -
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examples\geomopt\20-callback.py
1 2 -
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examples\ao2mo\22-rkb_no_pair_ints.py
1 1 -
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examples\pbc\36-ccsd_level_shift.py
1 1 -
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examples\2-benchmark\atomic_configuration\atom_ecp.py
1 1 1
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doc_legacy\source\nao\examples\calc_polarizability.py
1 1 3
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examples\scf\24-callback.py
1 1 -
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examples\gto\20-soc_ao_integrals.py
1 2 -
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pyscf\geomopt\test\test_addons.py
1 1 -
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examples\gto\21-concatenate_molecules.py
1 1 -
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pyscf\pbc\dft\test\test_kukspu.py
1 1 -