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pyscf
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A
pyscf\grad\casci.py
32 13 -
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examples\gto\04-input_basis.py
 3 -
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pyscf\grad\ccsd.py
53 16 1
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examples\scf\00-simple_hf.py
 2 -
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pyscf\grad\ccsd_t.py
6 4 -
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examples\cc\12-reuse_integrals.py
 2 -
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pyscf\grad\dhf.py
33 9 -
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examples\scf\02-ghf.py
 1 -
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pyscf\grad\mp2.py
24 10 -
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examples\gto\06-load_mol_from_chkfile.py
 1 -
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pyscf\grad\rohf.py
1 4 -
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examples\scf\03-level_shift.py
 2 -
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.github\workflows\ci_linux\build_pyscf.sh
 7 1
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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 -