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pyscf
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A
pyscf\tdscf\proxy.py
22 2 -
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examples\gto\00-input_mole.py
 2 -
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pyscf\tdscf\rhf_slow.py
21 1 -
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pyscf\fci\test\test_spin0_symm.py
3 3 -
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pyscf\tdscf\test\test_proxy.py
31 1 -
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examples\qmmm\05-mp2.py
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pyscf\tdscf\test\test_tdrhf.py
5 1 -
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pyscf\fci\test\test_spin1_symm.py
5 5 -
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pyscf\tdscf\test\test_tduhf.py
5 1 -
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examples\cc\10-ao_direct_ccsd.py
 1 -
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pyscf\pbc\gw\test\test_kugw.py
2 1 -
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pyscf\data\radii.py
 4 -
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pyscf\pbc\lib\__init__.py
 1 -
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.codecov.yml
 2 -
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pyscf\pbc\lib\arnoldi.py
53 3 -
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.github\workflows\ci_macos\deps_apt.sh
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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
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examples\fci\33-rotate_wfn.py
 2 -