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pyscf
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A
examples\dft\00-simple_dft.py
 3 -
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examples\mcscf\13-restart.py
 1 -
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pyscf\agf2\chempot.py
11 2 -
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examples\mcscf\14-project_init_guess.py
 3 -
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pyscf\agf2\dfragf2.py
32 3 -
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pyscf\agf2\dfuagf2.py
23 3 -
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examples\dft\02-gks.py
 2 -
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examples\mcscf\15-state_average.py
 2 -
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pyscf\agf2\mpi_helper.py
30 2 -
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pyscf\agf2\ragf2.py
138 4 -
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examples\mcscf\15-state_specific.py
 1 -
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pyscf\agf2\ragf2_slow.py
18 3 -
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pyscf\agf2\test\test_c_agf2.py
6 1 -
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.github\workflows\release_tag.yml
 2 -
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docker\Dockerfile
 1 -
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examples\agf2\00-simple_agf2.py
 1 -
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examples\dft\11-grid_scheme.py
 1 -
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examples\mcscf\15-transition_dm.py
 1 -
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pyscf\agf2\test\test_dfragf2_h2o.py
7 1 -
A
pyscf\agf2\test\test_dfuagf2_beh.py
7 1 -