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pyscf
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A
pyscf\grad\test\test_casci.py
38 11 -
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examples\scf\11-linear_dep.py
 1 -
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pyscf\grad\test\test_ccsd.py
10 4 -
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examples\cc\14-ccsd_diis.py
 1 -
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pyscf\grad\test\test_dhf.py
3 2 -
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examples\scf\13-symmetry.py
 3 -
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pyscf\grad\test\test_hf.py
9 2 -
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examples\gto\11-basis_info.py
 2 -
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pyscf\grad\test\test_rhf.py
5 2 -
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examples\scf\15-initial_guess.py
 4 -
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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 -
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examples\mcscf\33-make_init_guess\18-dmet_cas_for_feporph.py
3 1 -
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pyscf\cc\ccsd_t_rdm_slow.py
11 5 -