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A
pyscf\hessian\__init__.py
 4 -
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examples\gw\00-simple_gw.py
 1 -
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pyscf\hessian\rks.py
71 8 -
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examples\scf\71-patch_scf_kernel.py
5 1 -
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pyscf\hessian\test\test_rks.py
4 1 -
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examples\cc\41-ccsd_custom_hamiltonian_noscf.py
1 1 -
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pyscf\hessian\test\test_uhf.py
2 2 -
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examples\sgx\01-pscreen_large_mol.py
 1 -
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pyscf\hessian\thermo.py
42 5 -
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examples\gw\02-gw_exact.py
 1 -
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pyscf\lib\__init__.py
 2 -
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pyscf\icmpspt\tests\f2.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
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examples\pbc\05-input_pp.py
 1 -
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pyscf\df\__init__.py
1 3 -