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pyscf
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pyscf\grad\casci.py
32 13 -
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examples\gto\04-input_basis.py
 3 -
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examples\dft\32-broken_symmetry_dft.py
 1 -
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examples\mcscf\31-cr2_scan\cr2-scan.py
2 1 -
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pyscf\cc\ccsd_rdm.py
31 14 -
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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\cc\ccsd_rdm_slow.py
4 3 -
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examples\mcscf\32-beh2_scan\BeH2-scan.py
2 1 -
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pyscf\cc\ccsd_t.py
20 9 -
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pyscf\cc\ccsd_t_lambda_slow.py
5 5 -
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.github\workflows\run_ci.sh
 2 -
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docker\conda-env\build-conda.sh
 1 -
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examples\agf2\04-restart.py
 1 -
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examples\dft\32-xcfun_as_default.py
 3 -