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pyscf
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A
pyscf\lib\test\test_linalg_helper.py
3 2 -
A
pyscf\grad\test\test_dhf.py
3 2 2
A
examples\scf\42-remove_linear_dep.py
3 2 -
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pyscf\__init__.py
3 25 -
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doc_legacy\source\nao\examples\xyz2fdf.py
3 1 3
A
pyscf\pbc\lib\chkfile.py
3 4 2
A
examples\1-advanced\018-dmrg_casscf_for_feporph.py
3 1 1
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pyscf\df\test\test_df_hessian.py
3 1 2
A
pyscf\fci\test\test_spin0_symm.py
3 3 2
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pyscf\dft\gks_symm.py
3 4 -
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pyscf\dft\uks_symm.py
3 7 1
A
pyscf\gto\test\test_eval_gto.py
3 3 -
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examples\mcscf\33-make_init_guess\18-dmet_cas_for_feporph.py
3 1 2
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pyscf\dft\test\test_dks.py
3 2 1
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pyscf\grad\test\test_tduhf_grad.py
3 2 2
A
pyscf\pbc\dft\test\test_uks.py
3 3 1
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pyscf\geomopt\__init__.py
3 3 -
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pyscf\cc\gccsd_t_slow.py
3 5 -
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pyscf\df\test\test_df_grad.py
3 1 2
A
pyscf\cc\test\test_2e.py
3 1 3