├── .codecov.yml ├── .gitignore ├── .travis.yml ├── CMakeLists.txt ├── LICENSE ├── README.md ├── __init__.py.in ├── backtransform_tpdm.cc ├── backtransform_tpdm.h ├── basis.cc ├── blas.h ├── blas_mangle.h ├── cg_solver.cc ├── cg_solver.h ├── checkpoint.cc ├── cmake ├── custom_color_messages.cmake ├── psi4OptionsTools.cmake └── v2rdm_casscfConfig.cmake.in ├── d2.cc ├── d3.cc ├── d4.cc ├── diis.cc ├── doc.rst ├── exponentiate_step.cc ├── extended_koopmans.cc ├── extras.py ├── fcidump.cc ├── focas_data.F90 ├── focas_diis.F90 ├── focas_driver.F90 ├── focas_energy.F90 ├── focas_exponential.F90 ├── focas_genfock.F90 ├── focas_gradient.F90 ├── focas_gradient.F90.BLAS3 ├── focas_gradient_hessian.F90 ├── focas_hessian.F90 ├── focas_interface.F90 ├── focas_redundant.F90 ├── focas_semicanonical.F90 ├── focas_transform_driver.F90 ├── focas_transform_oeints.F90 ├── focas_transform_teints.F90 ├── fortran.h ├── g2.cc ├── gpu_transform_3index_teint.cc ├── gpu_transform_3index_teint.h ├── input.dat ├── integraltransform_sort_so_tpdm.cc ├── integraltransform_tpdm_unrestricted.cc ├── natural_orbitals.cc ├── oei.cc ├── orbital_lagrangian.cc ├── plugin.cc ├── pymodule.py ├── python_api.cc ├── q2.cc ├── sortintegrals.cc ├── spin.cc ├── t1.cc ├── t2.cc ├── tei.cc ├── tests ├── Makefile ├── conftest.py ├── old-tests │ ├── inp │ │ ├── n2.cd.inp │ │ ├── n2.cd.threaded.inp │ │ ├── n2.df.631g.inp │ │ ├── n2.df.631g.threaded.inp │ │ ├── n2.df.threaded.inp │ │ ├── n2.pk.631g.threaded.inp │ │ ├── n2.pk.inp │ │ └── n2.pk.threaded.inp │ ├── ref │ │ ├── n2.cd.inp.out.mol.jacobi.ref │ │ ├── n2.cd.inp.out.ref │ │ ├── n2.cd.threaded.inp.out.mol.jacobi.ref │ │ ├── n2.cd.threaded.inp.out.ref │ │ ├── n2.df.631g.inp.out.mol.jacobi.ref │ │ ├── n2.df.631g.inp.out.ref │ │ ├── n2.df.631g.threaded.inp.out.mol.jacobi.ref │ │ ├── n2.df.631g.threaded.inp.out.ref │ │ ├── n2.df.threaded.inp.out.mol.jacobi.ref │ │ ├── n2.df.threaded.inp.out.ref │ │ ├── n2.pk.631g.threaded.inp.out.mol.jacobi.ref │ │ ├── n2.pk.631g.threaded.inp.out.ref │ │ ├── n2.pk.inp.out.mol.jacobi.ref │ │ ├── n2.pk.inp.out.ref │ │ ├── n2.pk.threaded.inp.out.mol.jacobi.ref │ │ └── n2.pk.threaded.inp.out.ref │ ├── run-tests │ └── v2rdm3 │ │ ├── input.dat │ │ └── output.ref ├── sfx2c_test │ └── input.dat ├── test_psiapi.py ├── test_psithon.py ├── v2rdm1 │ ├── input.dat │ └── output.ref ├── v2rdm2 │ ├── input.dat │ └── output.ref ├── v2rdm3 │ ├── input.dat │ └── output.ref ├── v2rdm4 │ ├── input.dat │ └── output.ref ├── v2rdm5 │ ├── input.dat │ └── output.ref ├── v2rdm6 │ ├── input.dat │ └── output.ref ├── v2rdm7 │ ├── input.dat │ └── output.ref ├── v2rdm8 │ ├── input.dat │ └── output.ref └── v2rdm_casscf_pdft │ └── input.dat ├── threeindexintegrals.cc ├── transform_ints.cc ├── transform_ints.h ├── update_primal.cc ├── update_transformation_matrix.cc ├── v2rdm_helper.cc ├── v2rdm_helper.h ├── v2rdm_solver.cc ├── v2rdm_solver.h ├── write_3pdm.cc ├── write_opdm.cc ├── write_tpdm.cc └── write_tpdm_iwl.cc /.codecov.yml: 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