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pyscf
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Complexity
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Issues
A
pyscf\grad\ucisd.py
2 5 -
A
examples\gto\20-ao_integrals_sph_to_spinor.py
 3 -
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pyscf\grad\uks.py
28 11 -
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examples\scf\24-tune_diis.py
 3 -
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pyscf\gto\__init__.py
 1 -
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examples\2-benchmark\c60.py
 2 -
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pyscf\gto\basis\dyall_dz.py
 2 -
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examples\scf\31-cr_atom_rohf_tune_init_guess.py
 1 -
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pyscf\gto\basis\dyall_tz.py
 2 -
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examples\gto\20-soc_ecp.py
 5 -
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pyscf\gto\basis\iglo3.py
 1 -
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examples\scf\32-break_spin_symm.py
 1 -
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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 -