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examples\ao2mo\11-ump2.py
1 1 -
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pyscf\pbc\scf\uhf.py
44 9 -
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pyscf\dft\dks.py
23 18 1
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pyscf\pbc\tdscf\__init__.py
25 5 -
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examples\pbc\23-smearing.py
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pyscf\pbc\tdscf\kproxy_supercell.py
62 2 1
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pyscf\dft\gen_libxc_param.py
 2 -
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pyscf\pbc\tdscf\krhf_slow.py
25 2 -
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examples\geomopt\12-mcscf_excited_states.py
 2 -
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pyscf\pbc\tdscf\rks.py
4 5 -
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pyscf\pbc\tdscf\rhf_slow.py
 1 -
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.codecov.yml
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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
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examples\fci\33-rotate_wfn.py
 2 -
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examples\pbc\05-input_pp.py
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pyscf\df\__init__.py
1 3 -
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pyscf\pbc\lib\chkfile.py
3 4 -