├── .github └── workflows │ ├── ci.yml │ ├── cmake_make.sh │ └── test.sh ├── .gitignore ├── LICENSE ├── LICENSE.GPL-v2 ├── README.md ├── __init__.py ├── debug ├── fci │ ├── 1414.py │ └── lih_casscf25_sto3g.py ├── lasscf │ ├── async_input.py │ ├── butadiene.xyz │ ├── c2h6n4.xyz │ ├── c2h6n4_struct.py │ ├── debug_lasscf_async.py │ ├── debug_lasscf_async_crunch.py │ ├── debug_lasscf_o1.py │ ├── debug_lassi_soc.py │ ├── debug_sa_lasscf_o1.py │ ├── debug_tz_df_o0.py │ └── debug_tz_df_o1.py ├── lassi │ ├── debug_22.py │ ├── debug_4frag.py │ ├── debug_c2h4n4.py │ ├── debug_c2h4n4_lassis_slow.py │ ├── debug_lassis_targets_slow.py │ ├── debug_lassis_timing.py │ ├── debug_opt57_slow.py │ └── debug_soc.py ├── mcpdft │ ├── Beatom_pyscf.py │ ├── Mnatom_pyscf.py │ ├── Natom_pyscf.py │ ├── debug_N2.py │ ├── debug_grad_mcpdft.py │ ├── debug_mcpdft_api.py │ ├── debug_otfnal.py │ ├── debug_sa_casci.py │ ├── debug_scf.log.ref │ ├── debug_scf.log.test │ ├── debug_scf.py │ ├── debug_scf_om.inp │ ├── lih_ftlda22_sto3g.py │ ├── lih_ftpbe22_sto3g.py │ ├── lih_tpbe22_sto3g.py │ └── proc_v_err.py └── nacs │ ├── debug_cmspdft.py │ └── debug_sacasscf.py ├── examples ├── contracted_ano_basis │ ├── general_ano_rcc_basis.py │ └── using_ano_rcc_vdzp.py ├── csf │ └── csf_fci.py ├── dkh │ ├── Benchmarks │ │ ├── Orca_ │ │ │ ├── Cd.log │ │ │ ├── Hg.log │ │ │ └── Zn.log │ │ ├── Psi4_ │ │ │ ├── DKH2 │ │ │ │ ├── Cd.log │ │ │ │ ├── Hg.log │ │ │ │ └── Zn.log │ │ │ └── DKH3 │ │ │ │ ├── Cd.log │ │ │ │ ├── Hg.log │ │ │ │ └── Zn.log │ │ ├── PySCF_ │ │ │ ├── DKH2 │ │ │ │ ├── Cd.log │ │ │ │ ├── Hg.log │ │ │ │ └── Zn.log │ │ │ ├── DKH3 │ │ │ │ ├── Cd.log │ │ │ │ ├── Hg.log │ │ │ │ └── Zn.log │ │ │ └── DKH4 │ │ │ │ ├── Cd.log │ │ │ │ ├── Hg.log │ │ │ │ └── Zn.log │ │ └── README │ └── run_dkh.py ├── dmetandpdmet │ ├── 01_dmet_cas.py │ ├── 02_dmet_pdft.py │ ├── 03_dmet_nevpt2.py │ ├── 04_pdmet_cas.py │ ├── 05_pdmet_pdft.py │ ├── 06_pdmet_nevpt2.py │ ├── 07_pdmet_as_orbital_plot.py │ ├── 08_pdmet_with_df.py │ ├── 09_mspdft_dmet.py │ └── 10_dmet_soc.py ├── gpu │ ├── example_profile.py │ ├── new_analyzer.py │ ├── polymer_async │ │ ├── 1_6-31g_inp.py │ │ ├── 1_6-31g_inp_gpu.py │ │ └── 1_6-31g_inp_gpu_simple.py │ ├── polymer_sync │ │ ├── 1_6-31g_inp.py │ │ ├── 1_6-31g_inp_gpu.py │ │ └── 1_6-31g_inp_gpu_simple.py │ └── submission_script_for_polaris.sh ├── guessorb │ └── get_initial_orbital.py ├── laspdft │ ├── H2molecules.py │ ├── c2h4n4.xyz │ ├── c2h4n4_dpd_laspdft.py │ ├── c2h4n4_laspdft.py │ ├── c2h4n4_sa_laspdft.py │ ├── c2h4n4_si_laspdft.py │ ├── c2h4n4_struct.py │ └── lassi_lpdft.py ├── lasscf │ ├── c2h4n4.xyz │ ├── c2h4n4_rdm.py │ ├── c2h4n4_spin.py │ ├── c2h4n4_struct.py │ ├── c2h6n4.xyz │ ├── c2h6n4_scan.py │ └── c2h6n4_struct.py ├── lasscf_async │ ├── c2h4n4_equil_lasscf1010_631g.py │ ├── c2h4n4_str_lasscf1010_631g.py │ ├── c2h6n4_lasscf88_631g.py │ ├── c2h6n4_lasscf88_sto3g.py │ ├── c4h6_lasscf44_sto3g.py │ ├── h4_631g.py │ └── using_older_kernel.py ├── lasscf_gradients │ └── h2-631g.py ├── lasscf_old │ ├── c2h4n4 │ │ ├── c2h4n4.xyz │ │ ├── c2h4n4_struct.py │ │ ├── lasscf10_calc.py │ │ └── lasscf8_calc.py │ ├── c2h6n4 │ │ ├── c2h6n4.xyz │ │ ├── c2h6n4_struct.py │ │ ├── casdmet_calc.py │ │ └── lasscf_calc.py │ ├── fench6 │ │ ├── FeNCH_HS.xyz │ │ ├── FeNCH_LS.xyz │ │ └── lasscf_calc.py │ └── me2n2 │ │ ├── casdmet1e_calc.py │ │ ├── casdmet_calc.py │ │ ├── lasscf_calc.py │ │ ├── me2n2_geom.gjf │ │ ├── me2n2_struct.py │ │ └── sccasdmet_calc.py ├── lassi │ ├── c2h4n4.xyz │ ├── c2h4n4_631g_w_symmetry.py │ ├── c2h4n4_lassi_631g.py │ ├── c2h4n4_lassirq_631g.py │ ├── c2h4n4_lassis_631g.py │ ├── c2h4n4_struct.py │ ├── cr2o3n6h21.xyz │ └── cr2o3n6h21_lassis66_smallbasis.py ├── lasucc │ ├── c4h6.xyz │ ├── c4h6_afm_stretched_631g_frzci.py │ ├── c4h6_equil_631g.py │ ├── c4h6_equil_631g_frzci.py │ ├── c4h6_fm_stretched_631g_frzci.py │ ├── c4h6_stretched_631g.py │ ├── c4h6_stretched_631g_frzci.py │ ├── c4h6_struct.py │ ├── h4_afm_sto3g_frzci.py │ ├── h4_fm_sto3g_frzci.py │ ├── h4_sto3g.py │ └── h4_sto3g_frzci.py ├── lasuscc │ └── h4_sto3g.py ├── mcdcft │ ├── 01_h2_potential_curve.py │ └── 02_h2_potential_curve_restart.py ├── mcpdft │ ├── Catom_spinstates_pvtz.py │ ├── H2_PES_decomp_tPBE.py │ ├── H2_PES_hybrid_tPBE.py │ ├── h2co_sa2_tpbe66_631g_grad0.py │ ├── h2co_sa2_tpbe66_631g_grad1.py │ ├── h2co_sa2_tpbe66_631g_opt0.py │ ├── h2co_sa2_tpbe66_631g_opt1.py │ ├── h2co_tpbe66_631g_grad.py │ ├── h2co_tpbe66_631g_opt.py │ └── h2co_tpbe66_def2svp_edipole.py ├── mcscf_mcpdft_dferi_geomopts │ ├── h2co_casscf66_631g_grad.py │ ├── h2co_casscf66_631g_opt.py │ ├── h2co_ftpbe66_631g_grad.py │ ├── h2co_sa2_casscf66_631g_grad.py │ ├── h2co_sa2_casscf66_631g_opt.py │ ├── h2co_sa2_casscf66_631g_symm_grad.py │ ├── h2co_sa2_casscf66_631g_symm_opt.py │ ├── h2co_sa2_tpbe66_631g_grad.py │ ├── h2co_sa2_tpbe66_631g_opt.py │ ├── h2co_sa2_tpbe66_631g_symm_grad.py │ ├── h2co_sa2_tpbe66_631g_symm_opt.py │ ├── h2co_tpbe66_631g_grad.py │ └── h2co_tpbe66_631g_opt.py ├── molcas2pyscf │ ├── h2o.py │ ├── h2o.rasscf.h5 │ └── h2o.xyz ├── mspdft │ ├── LiH_cms2ftlda22_sto3g.py │ └── LiH_cms2ftlda22_sto3g_df.py ├── nacs │ ├── LiH_cms2ftlda22_sto3g.py │ └── LiH_sa2casscf22_sto3g.py ├── pbc │ ├── lasci_gamma_point.py │ └── pdft_gamma_point.py └── sacasscf_gradients │ ├── h2co_sa2_casscf66_631g_grad0.py │ ├── h2co_sa2_casscf66_631g_grad1.py │ ├── h2co_sa2_casscf66_631g_opt0.py │ └── h2co_sa2_casscf66_631g_opt1.py ├── exercises └── h2co_linkstr.py ├── exploratory ├── citools │ ├── __init__.py │ ├── addons.py │ ├── dms.py │ ├── fockspace.py │ ├── grad.py │ ├── lasci_ominus1.py │ └── spin.py └── unitary_cc │ ├── __init__.py │ ├── lasuccsd.py │ ├── uccsd.py │ ├── uccsd_sym0.py │ ├── uccsd_sym1.py │ ├── usccsd_sym0.py │ └── usccsd_sym1.py ├── gpu ├── README.md ├── gpu4mrh │ ├── README.md │ ├── __init__.py │ ├── df │ │ ├── __init__.py │ │ ├── df_jk.py │ │ └── patch_pyscf.py │ ├── fci │ │ ├── direct_spin1.py │ │ ├── patch_pyscf.py │ │ ├── rdm.py │ │ └── rdm_loops.py │ ├── gto │ │ ├── __init__.py │ │ ├── mole.py │ │ └── patch_pyscf.py │ ├── lib │ │ ├── __init__.py │ │ └── utils.py │ ├── mcpdft │ │ ├── otpd.py │ │ └── patch_pyscf.py │ ├── mcscf │ │ ├── df.py │ │ └── patch_pyscf.py │ └── patch_pyscf.py ├── gpu4pyscf │ └── patch_pyscf.py ├── machine │ ├── Aurora_ALCF.md │ ├── MI250_JLSE.md │ ├── Midway2_RCC.md │ ├── Midway3_RCC.md │ ├── Polaris_ALCF.md │ ├── README.md │ └── Sophia_ALCF.md ├── mini-apps │ ├── affinity │ │ ├── Makefile │ │ └── main.cpp │ ├── ao2mo │ │ └── runner2.py │ ├── eri_h2eff │ │ └── runner.py │ ├── eri_impham │ │ ├── inp.py │ │ └── runner2.py │ ├── fci │ │ ├── loop_tdm │ │ │ ├── full_performance.py │ │ │ ├── hhdm_test.py │ │ │ ├── ppdm_test.py │ │ │ ├── sfudm1_performance.py │ │ │ ├── sfudm1_test.py │ │ │ ├── tdm12s_performance.py │ │ │ ├── tdm12s_test.py │ │ │ ├── tdm13h_performance.py │ │ │ ├── tdm13h_test.py │ │ │ └── tppdm_performance.py │ │ └── single_tdm │ │ │ ├── direct_spin_test.py │ │ │ ├── full_performance.py │ │ │ ├── rdm13h_performance.py │ │ │ ├── rdm13h_test.py │ │ │ ├── rdm1_spin1_test.py │ │ │ ├── rdm1h_performance.py │ │ │ ├── rdm1h_test.py │ │ │ ├── rdm2_performance.py │ │ │ ├── rdm2_spin1_test.py │ │ │ ├── sfudm1_performance.py │ │ │ ├── sfudm1_test.py │ │ │ ├── tppdm_performance.py │ │ │ └── tppdm_test.py │ ├── hipify │ │ ├── dev_array.h │ │ ├── device.h │ │ ├── device_cuda.cpp │ │ ├── device_cuda.cpp.hip │ │ ├── mathlib.h │ │ ├── mathlib_cublas.cpp │ │ ├── mathlib_cublas.cpp.hip │ │ ├── mathlib_cublas.h │ │ ├── pm.h │ │ ├── pm_cuda.cpp │ │ ├── pm_cuda.cpp.hip │ │ ├── pm_cuda.h │ │ ├── pm_cuda.h.hip │ │ └── run_hipify.sh │ ├── math │ │ ├── .gitignore │ │ ├── benchmark_gemm │ │ │ ├── Makefile │ │ │ ├── main.cpp │ │ │ └── main.py │ │ ├── make_cpu.sh │ │ ├── make_gpu.sh │ │ ├── submit_polaris.sh │ │ └── vecadd │ │ │ ├── Makefile │ │ │ ├── main.cpp │ │ │ └── pm │ │ │ └── offload.cpp │ ├── matvecs │ │ ├── new_test.py │ │ ├── performance.py │ │ └── test.py │ ├── orbital_response │ │ ├── baseline.py │ │ └── main.py │ ├── p2p │ │ ├── gpu_direct │ │ │ ├── Makefile │ │ │ └── main.cpp │ │ └── mpi │ │ │ └── main.cpp │ ├── pdft │ │ ├── inp.py │ │ ├── large.py │ │ ├── new_analyzer.py │ │ ├── pdft.csv │ │ └── runner.py │ ├── syclomatic │ │ ├── device │ │ │ ├── device.h │ │ │ ├── device_cuda.cpp │ │ │ ├── dpct_output-orig │ │ │ │ ├── MainSourceFiles.yaml │ │ │ │ ├── device.h │ │ │ │ └── device_cuda.cpp.dp.cpp │ │ │ ├── dpct_output │ │ │ │ ├── MainSourceFiles.yaml │ │ │ │ ├── device.h │ │ │ │ └── device_cuda.cpp.dp.cpp │ │ │ └── run.dpct.sh │ │ ├── pm │ │ │ ├── dpct_output │ │ │ │ ├── MainSourceFiles.yaml │ │ │ │ ├── pm.h │ │ │ │ ├── pm_cuda.cpp.dp.cpp │ │ │ │ ├── pm_cuda.h │ │ │ │ └── pm_cuda.h.yaml │ │ │ ├── pm.h │ │ │ ├── pm_cuda.cpp │ │ │ ├── pm_cuda.h │ │ │ └── run.dpct.sh │ │ └── transpose │ │ │ ├── dpct_output │ │ │ └── offload_cuda.cpp.dp.cpp │ │ │ ├── offload_cuda.cpp │ │ │ └── run.dpct.sh │ └── transpose │ │ ├── .gitignore │ │ ├── Makefile │ │ ├── main.cpp │ │ └── offload │ │ ├── offload_cuda.cpp │ │ ├── offload_sycl.cpp │ │ └── offload_sycl.cpp-orig └── src │ ├── Makefile │ ├── arch │ ├── aurora │ ├── jlse-amd-mi250 │ ├── mac │ ├── midway2 │ ├── midway3 │ ├── polaris │ ├── polaris-cpu-gnu │ ├── polaris-cpu-nvhpc │ ├── polaris-llvm-openmp │ ├── polaris-nvhpc-openmp │ ├── polaris-oneapi-cuda │ ├── polaris-oneapi-sycl │ ├── polaris-oneapi-sycl-mkl │ └── sophia │ ├── device.cpp │ ├── device.h │ ├── libgpu.cpp │ ├── libgpu.h │ ├── mathlib │ ├── mathlib.h │ ├── mathlib_cublas.cpp │ ├── mathlib_cublas.h │ ├── mathlib_hipblas.cpp │ ├── mathlib_hipblas.h │ ├── mathlib_host.cpp │ ├── mathlib_host.h │ ├── mathlib_mkl.cpp │ └── mathlib_mkl.h │ └── pm │ ├── dev_array.h │ ├── device_cuda.cpp │ ├── device_hip.cpp │ ├── device_host.cpp │ ├── device_openmp.cpp │ ├── device_sycl.cpp │ ├── pm.h │ ├── pm_cuda.cpp │ ├── pm_cuda.h │ ├── pm_hip.cpp │ ├── pm_hip.h │ ├── pm_host.cpp │ ├── pm_host.h │ ├── pm_openmp.cpp │ ├── pm_openmp.h │ ├── pm_sycl.cpp │ └── pm_sycl.h ├── lib ├── CMakeLists.txt ├── dkh.f90 ├── fblas.h ├── fsucc.c ├── helper.py ├── lassi │ ├── CMakeLists.txt │ ├── rdm.c │ └── slatercondon.c ├── patch_pyscf_sys_info.py ├── rhf_response.cc └── sparsedf.c ├── my_dmet ├── __init__.py ├── chemps2.py ├── debug.py ├── fragments.py ├── iao_helper.py ├── localintegrals.py ├── localintegrals_hubbard.py ├── main_object.py ├── orbital_hessian.py ├── pyscf_casscf.py ├── pyscf_cc.py ├── pyscf_fci.py ├── pyscf_mp2.py ├── pyscf_rhf.py ├── pyscf_uhf.py ├── qcdmet_paths.py ├── qcdmethelper.py ├── rhf.py ├── ringhelper.py └── testing.py ├── my_drudge └── PartActvHoleDrudge.py ├── my_pyscf ├── __init__.py ├── df │ ├── grad │ │ ├── OLD_casdm2_util.py │ │ ├── OLD_dfcasscf.py │ │ ├── OLD_dfsacasscf.py │ │ ├── OLD_rhf.py │ │ ├── dfmcpdft.py │ │ ├── dfmspdft.py │ │ ├── test_dfcasscf.py │ │ ├── test_dfmcpdft.py │ │ ├── test_dfsacasscf.py │ │ └── test_dfsamcpdft.py │ └── sparse_df.py ├── dft │ └── openmolcas_grids.py ├── dkh │ ├── Benchmarks │ │ └── README │ ├── __init__.py │ └── _dkh.py ├── dmet │ ├── __init__.py │ ├── _dmet.py │ ├── basistransformation.py │ ├── fragmentation.py │ └── localization.py ├── fci │ ├── __init__.py │ ├── csdstring.py │ ├── csf.py │ ├── csf_symm.py │ ├── csfstring.py │ ├── direct_halfelectron.py │ ├── direct_nosym_ghf.py │ ├── direct_nosym_uhf.py │ ├── dummy.py │ ├── pair_op.py │ ├── rdm.py │ ├── rdm_smult.py │ └── spin_op.py ├── gpu │ └── libgpu.py ├── grad │ ├── __init__.py │ ├── casscf.py │ ├── cmspdft.py │ ├── lagrange.py.old │ ├── lasscf.py │ ├── mcpdft.py │ ├── mspdft.py │ ├── mspdft_nacs.py │ ├── numeric.py │ ├── sacasscf.py.old │ └── sacasscf_nacs.py.old ├── gto │ ├── __init__.py │ ├── ano_contractions.py │ └── basis.tbl ├── guessorb │ ├── guessorb.py │ └── orbitalenergy.json ├── lassi │ ├── __init__.py │ ├── basis.py │ ├── chkfile.py │ ├── citools.py │ ├── dms.py │ ├── grad_orb_ci_si.py │ ├── lassi.py │ ├── lassirq.py │ ├── lassis │ │ ├── __init__.py │ │ ├── coords.py │ │ ├── excitations.py │ │ ├── grad_orb_ci_si.py │ │ ├── hessian_orb_ci_si.py │ │ ├── lassis.py │ │ ├── min_2frag_tps.py │ │ └── vrvsolver.py │ ├── op_o0.py │ ├── op_o1 │ │ ├── __init__.py │ │ ├── frag.py │ │ ├── hams2ovlp.py │ │ ├── hci │ │ │ ├── __init__.py │ │ │ ├── chc.py │ │ │ └── schcs.py │ │ ├── hsi.py │ │ ├── opterm.py │ │ ├── rdm.py │ │ ├── stdm.py │ │ └── utilities.py │ ├── s2.py │ ├── sitools.py │ └── spaces.py ├── lib │ └── logger.py ├── mcdcft │ ├── __init__.py │ ├── convfnal.py │ └── mcdcft.py ├── mcpdft │ ├── __init__.py │ ├── _dms.py │ ├── _libxc.py │ ├── _lpdft.py │ ├── ci_scf.py │ ├── cmspdft.py │ ├── laspdft.py │ ├── mcpdft.py │ ├── mspdft.py │ ├── orb_scf.py │ ├── otfnal.py │ ├── otfnalperiodic.py │ ├── otpd.py │ ├── pdft_feff.py │ ├── pdft_veff.py │ ├── tfnal_derivs.py │ └── var_mcpdft.py ├── mcscf │ ├── __init__.py │ ├── addons.py │ ├── c2h4n4.xyz │ ├── casci_scf.py │ ├── chkfile.py │ ├── las_ao2mo.py │ ├── lasci.py │ ├── lasci_sync.py │ ├── lasscf_async │ │ ├── __init__.py │ │ ├── combine.py │ │ ├── crunch.py │ │ ├── keyframe.py │ │ ├── lasscf_async.py │ │ ├── old_aa_sync_kernel.py │ │ └── split.py │ ├── lasscf_guess.py │ ├── lasscf_o0.py │ ├── lasscf_rdm.py │ ├── lasscf_sync_o0.py │ ├── lasscf_sync_o1.py │ ├── mc1step_constrained.py │ ├── mc1step_csf.py │ ├── productstate.py │ └── soc_int.py ├── mcudft │ ├── __init__.py │ ├── mcudft.py │ └── unpxcfnal.py ├── pdmet │ ├── __init__.py │ ├── _pdmet.py │ ├── addons.py │ ├── basistransformation.py │ ├── fragmentation.py │ └── localization.py ├── prop │ ├── dip_moment │ │ ├── mcpdft.py │ │ └── mspdft.py │ └── trans_dip_moment │ │ └── mspdft.py ├── scf │ └── hf_as.py ├── tools │ ├── __init__.py │ ├── cg.py │ ├── jmol.py │ ├── molcas2pyscf.py │ └── molden.py └── vibration │ ├── __init__.py │ └── coords.py ├── my_sympy ├── __init__.py └── spin │ ├── __init__.py │ ├── lassi_tdms_spins │ ├── __init__.py │ ├── _get_highm_civecs_fmt.py │ ├── _manual_code.py │ ├── documentation.py │ ├── expressions.py │ ├── glob.py │ ├── main.py │ └── operators.py │ └── spin_1h.py ├── pyproject.toml ├── pyscf-forge_version.txt ├── pyscf_version.txt ├── requirements.txt ├── setup.py ├── tests ├── dkh │ └── test_dkh.py ├── dmetandpdmet │ ├── test_dmet_cas.py │ ├── test_dmet_framework.py │ ├── test_dmet_nevpt2.py │ ├── test_dmet_pdft.py │ ├── test_pdmet_cas.py │ ├── test_pdmet_framework.py │ ├── test_pdmet_nevpt2.py │ └── test_pdmet_pdft.py ├── fci │ ├── test_csf.py │ ├── test_direct_nosym_ghf.py │ ├── test_direct_nosym_uhf.py │ ├── test_h1ezip.py │ ├── test_halfelectron.py │ ├── test_pair_op.py │ ├── test_rdm.py │ ├── test_rdm_smult.py │ ├── test_sanmix_casscf.py │ └── test_spin_op.py ├── gpu │ ├── all_test.sh │ ├── geometry_generator.py │ ├── test_ao2mo.py │ ├── test_gpu.py │ ├── test_impham_4c2eeri.py │ ├── test_impham_cderi.py │ ├── test_si.py │ └── test_tdm.py ├── guessorb │ └── test_guessorb.py ├── lasscf │ ├── c2h4n4.xyz │ ├── c2h4n4_struct.py │ ├── c2h6n4.xyz │ ├── c2h6n4_struct.py │ ├── me2n2_geom.gjf │ ├── me2n2_struct.py │ ├── test_c2h4n4_slow.py │ ├── test_c2h4n4_symm_slow.py │ ├── test_chkfile.py │ ├── test_lasci.py │ ├── test_lasci_ci0.dat │ ├── test_lasci_ci1.dat │ ├── test_lasci_mo.dat │ ├── test_lasci_mod.py │ ├── test_lasscf_3rdm.py │ ├── test_lasscf_async.py │ ├── test_lasscf_async_crunch.py │ ├── test_lasscf_rdm.py │ ├── test_lasscf_rdm123s.py │ ├── test_lasscf_sync.py │ ├── test_me2n2.py │ ├── test_me2n2_sa.py │ ├── test_old_c2h4n4_slow.py │ ├── test_old_c2h4n4_symm_slow.py │ ├── test_old_lasscf.py │ ├── test_old_me2n2.py │ ├── test_sa_lasscf.py │ └── test_utilities.py ├── lasscf_nucgrad │ └── test_grad_lasscf.py ├── lassi │ ├── addons.py │ ├── test_1frag.py │ ├── test_22.py │ ├── test_22_soc.py │ ├── test_33frag.py │ ├── test_4frag.py │ ├── test_basis.py │ ├── test_c2h4n4.py │ ├── test_c2h4n4_ci.dat │ ├── test_c2h4n4_lassis_slow.py │ ├── test_c2h4n4_mo.dat │ ├── test_c2h4n4_symm.py │ ├── test_c2h4n4_symm_ci.dat │ ├── test_c2h4n4_symm_mo.dat │ ├── test_c2h6n4_lassis_slow.py │ ├── test_chkfile2.py │ ├── test_citools.py │ ├── test_excitations.py │ ├── test_lassis_targets_slow.py │ ├── test_min_2frag_tps.py │ ├── test_opt57_slow.py │ └── test_soc.py ├── lasucc │ ├── test_fockspace.py │ ├── test_h2.py │ ├── test_h4.py │ ├── test_ucc_sym0.py │ ├── test_ucc_sym1.py │ └── test_uop.py ├── lasuscc │ └── test_lasuscc_grad.py ├── mcdcft │ └── test_energy_h2_dupe.py ├── mcpdft │ ├── h2co_sa2_tpbe66_631g_grad_num.npy │ ├── h2co_tpbe66_631g_edipole_num.npy │ ├── h2co_tpbe66_631g_grad_num.npy │ ├── test_cmspdft_dupe.py │ ├── test_cmspdft_pdm_dupe.py │ ├── test_cmspdft_tdm_dupe.py │ ├── test_diatomic_energies_dupe.py │ ├── test_diatomic_gradients_dupe.py │ ├── test_edalaspdft.py │ ├── test_grad_cmspdft_dupe.py │ ├── test_grad_h2co_dupe.py │ ├── test_grad_h2co_slow.py │ ├── test_grad_mcpdft_dupe.py │ ├── test_grad_mspdft_dupe.py │ ├── test_laspdft.py │ ├── test_lassipdft.py │ ├── test_mcpdft_dupe.py │ ├── test_mcpdft_pdm_dupe.py │ ├── test_mspdft_dupe.py │ ├── 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