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pyscf
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A
examples\pbc\12-gamma_point_post_hf.py
 2 -
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pyscf\pbc\scf\hf.py
156 20 1
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pyscf\df\outcore.py
27 13 -
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pyscf\pbc\scf\khf.py
180 21 1
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examples\1-advanced\030-transition_dipole.py
1 2 -
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pyscf\pbc\scf\kuhf.py
130 17 1
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pyscf\df\test\test_addons.py
3 1 -
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pyscf\pbc\scf\rohf.py
29 8 -
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examples\pbc\21-k_points_all_electron_scf.py
 5 -
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pyscf\df\test\test_df_grad.py
3 1 -
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.codecov.yml
 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 -
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pyscf\pbc\lib\chkfile.py
3 4 -