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pyscf
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A
pyscf\mcscf\test\test_casci.py
15 4 -
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examples\mcscf\19-frozen_orbital.py
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pyscf\mcscf\test\test_mc1step.py
21 8 -
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pyscf\ao2mo\incore.py
23 7 -
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pyscf\mcscf\test\test_n2.py
22 2 -
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examples\dft\24-custom_xc_functional.py
 5 -
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pyscf\mcscf\test\test_newton_casscf.py
6 4 -
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pyscf\ao2mo\r_outcore.py
43 7 1
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pyscf\mcscf\test\test_umc1step.py
6 2 -
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examples\mcscf\21-active_space_symmetry.py
 2 -
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pyscf\mp\dfmp2_native.py
77 1 -
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pyscf\mp\dfmp2.py
23 15 -
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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 -