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pyscf
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A
pyscf\hessian\__init__.py
 4 -
A
.github\workflows\publish.yml
 7 -
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pyscf\hessian\rks.py
71 8 5
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examples\scf\71-patch_scf_kernel.py
5 1 1
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pyscf\hessian\test\test_rks.py
4 1 2
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.github\workflows\ci_linux\python_deps.sh
 3 -
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pyscf\hessian\test\test_uhf.py
2 2 2
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examples\sgx\01-pscreen_large_mol.py
 1 -
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pyscf\hessian\thermo.py
42 5 1
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examples\cc\42-as_casci_fcisolver.py
6 4 1
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pyscf\lib\dft\libxc_itrf.c
118 10 1
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pyscf\lib\dft\grid_basis.h
0 1 -
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pyscf\lib\ao2mo\r_ao2mo.h
0 1 -
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pyscf\lib\ao2mo\nr_incore.h
0 1 -
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pyscf\lib\agf2\ragf2.c
28 1 -
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pyscf\icmpspt\tests\f2.py
 1 -
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conda\build.sh
 3 -
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examples\fci\33-rotate_wfn.py
 2 1
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examples\pbc\05-input_pp.py
 1 1
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pyscf\df\__init__.py
1 3 -