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pyscf
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A
pyscf\dft\test\test_dks.py
3 2 -
A
examples\ao2mo\21-spin_orbit_coupling.py
 1 -
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pyscf\dft\test\test_h2o.py
44 8 -
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examples\pbc\30-ao_value_on_grid.py
 1 -
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pyscf\dft\test\test_libxc.py
14 12 -
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examples\grad\01-scf_grad.py
 2 -
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pyscf\dft\test\test_r_numint.py
4 3 -
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examples\pbc\30-overlap_periodic_cell.py
 1 -
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pyscf\dft\uks.py
38 18 1
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examples\1-advanced\031-density.py
 1 -
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pyscf\dft\xcfun.py
88 13 1
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examples\pbc\31-pbc_0D_as_mol.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 -