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pyscf
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A
pyscf\pbc\dft\test\test_krks.py
8 5 -
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examples\misc\02-chkfile.py
 1 -
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pyscf\pbc\dft\test\test_ks_noimport.py
2 1 -
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pyscf\cc\test\test_uccsd_t.py
3 2 -
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pyscf\pbc\dft\test\test_kukspu.py
1 1 -
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examples\agf2\09-mpi_dfragf2.py
 1 -
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pyscf\pbc\dft\test\test_numint.py
17 4 -
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pyscf\cc\uccsd_lambda.py
20 5 -
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pyscf\pbc\dft\test\test_sampling.py
4 1 -
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examples\mp\00-simple_mp2.py
 1 -
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pyscf\pbc\grad\krks.py
23 4 -
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pyscf\pbc\grad\krhf.py
72 6 -
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.codecov.yml
 2 -
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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 -