├── .drone.yml ├── .gitattributes ├── .github └── workflows │ ├── compilation.yml │ └── configuration.yml ├── .gitignore ├── .gitmodules ├── .readthedocs.yaml ├── AUTHORS ├── CITATION.cff ├── GITHUB.md ├── INSTALL.rst ├── LICENSE ├── Makefile ├── README.md ├── RELEASE_NOTES.org ├── REPLACE ├── VERSION ├── bin ├── .gitignore ├── python ├── qp_basis ├── qp_convert_output_to_ezfio ├── qp_e_conv_fci ├── qp_export_as_tgz ├── qp_gaussian ├── qp_mpirun ├── qp_name ├── qp_plugins ├── qp_reset ├── qp_set_frozen_core ├── qp_set_frozen_large_core ├── qp_srun ├── qp_stop ├── qp_test ├── qp_update └── qpsh ├── codemeta.json ├── config ├── .gitignore ├── bull.cfg ├── cray_gfortran.cfg ├── cray_intel.cfg ├── flang_avx.cfg ├── gfortran.cfg ├── gfortran10.cfg ├── gfortran_armpl.cfg ├── gfortran_avx.cfg ├── gfortran_debug.cfg ├── gfortran_debug_mkl.cfg ├── gfortran_macos.cfg ├── gfortran_mkl.cfg ├── gfortran_mpi.cfg ├── gfortran_mpi_mkl.cfg ├── gfortran_openblas.cfg ├── ifort_2019_avx.cfg ├── ifort_2019_avx_mpi.cfg ├── ifort_2019_avx_notz.cfg ├── ifort_2019_debug.cfg ├── ifort_2019_mpi_rome.cfg ├── ifort_2019_rome.cfg ├── ifort_2019_sse4.cfg ├── ifort_2019_sse4_mpi.cfg ├── ifort_2019_xHost.cfg ├── ifort_2021_avx.cfg ├── ifort_2021_avx_mpi.cfg ├── ifort_2021_avx_notz.cfg ├── ifort_2021_debug.cfg ├── ifort_2021_mpi_rome.cfg ├── ifort_2021_rome.cfg ├── ifort_2021_sse4.cfg ├── ifort_2021_sse4_mpi.cfg ├── ifort_2021_xHost.cfg └── travis.cfg ├── configure ├── data ├── .gitignore ├── README.rst ├── basis │ ├── 00_README.rst │ ├── 2zapa-nr │ ├── 2zapa-nr-cv │ ├── 3-21g │ ├── 3zapa-nr │ ├── 3zapa-nr-cv │ ├── 4-31g │ ├── 4zapa-nr │ ├── 4zapa-nr-cv │ ├── 5zapa-nr │ ├── 5zapa-nr-cv │ ├── 6-31++g │ ├── 6-31++g_star │ ├── 6-31++g_star_star │ ├── 6-31+g │ ├── 6-31+g_star │ ├── 6-311++g_2d_2p │ ├── 6-311++g_3df_3pd │ ├── 6-311++g_star_star │ ├── 6-311+g_star │ ├── 6-311G_star │ ├── 6-311G_star_star │ ├── 6-311g │ ├── 6-311g_2df_2pd │ ├── 6-31g │ ├── 6-31g_3df_3pd │ ├── 6-31g_star │ ├── 6-31g_star_star │ ├── 6zapa-nr │ ├── 7zapa-nr │ ├── ano-pvdz_ecp_bfd │ ├── ano-pvqz_ecp_bfd │ ├── ano-pvtz_ecp_bfd │ ├── ano-rcc │ ├── ano2_ames │ ├── ano_ames │ ├── apr-cc-pv_q+d_z │ ├── aug-ano-pvdz_roos │ ├── aug-ano-pvtz_roos │ ├── aug-cc-pcv5z │ ├── aug-cc-pcv5z_ecp_ccecp │ ├── aug-cc-pcvdz │ ├── aug-cc-pcvdz_ecp_ccecp │ ├── aug-cc-pcvqz │ ├── aug-cc-pcvqz_ecp_ccecp │ ├── aug-cc-pcvtz │ ├── aug-cc-pcvtz_ecp_ccecp │ ├── aug-cc-pv5z │ ├── aug-cc-pv5z_ecp_bfd │ ├── aug-cc-pv5z_ecp_ccecp │ ├── aug-cc-pv6z │ ├── aug-cc-pvdz │ ├── aug-cc-pvdz_ecp_bfd │ ├── aug-cc-pvdz_ecp_ccecp │ ├── aug-cc-pvqz │ ├── aug-cc-pvqz_ecp_bfd │ ├── aug-cc-pvqz_ecp_ccecp │ ├── aug-cc-pvtz │ ├── aug-cc-pvtz_ecp_bfd │ ├── aug-cc-pvtz_ecp_ccecp │ ├── aug-cc-pwcv5z │ ├── aug-cc-pwcvdz │ ├── aug-cc-pwcvqz │ ├── aug-cc-pwcvtz │ ├── cc-pcv5z │ ├── cc-pcv5z_ecp_ccecp │ ├── cc-pcvdz │ ├── cc-pcvdz_ecp_ccecp │ ├── cc-pcvqz │ ├── cc-pcvqz_ecp_ccecp │ ├── cc-pcvtz │ ├── cc-pcvtz_ecp_ccecp │ ├── cc-pv5z │ ├── cc-pv5z_ecp_bfd │ ├── cc-pv5z_ecp_ccecp │ ├── cc-pv6z │ ├── cc-pv8z │ ├── cc-pv9z │ ├── cc-pvdz │ ├── cc-pvdz_ecp_bfd │ ├── cc-pvdz_ecp_ccecp │ ├── cc-pvqz │ ├── cc-pvqz_ecp_bfd │ ├── cc-pvqz_ecp_ccecp │ ├── cc-pvtz │ ├── cc-pvtz_ecp_bfd │ ├── cc-pvtz_ecp_ccecp │ ├── cc-pwcv5z │ ├── cc-pwcvdz │ ├── cc-pwcvqz │ ├── cc-pwcvtz │ ├── chipman-dzp │ ├── chipman-dzp+diffuse │ ├── d-aug-cc-pv5z │ ├── d-aug-cc-pv6z │ ├── d-aug-cc-pvdz │ ├── d-aug-cc-pvqz │ ├── d-aug-cc-pvtz │ ├── def2-qzvp │ ├── def2-qzvpd │ ├── def2-qzvpp │ ├── def2-qzvppd │ ├── def2-sv_p │ ├── def2-svp │ ├── def2-svpd │ ├── def2-tzvp │ ├── def2-tzvpd │ ├── def2-tzvpp │ ├── def2-tzvppd │ ├── install.py │ ├── jul-cc-pv_d+d_z │ ├── jul-cc-pv_q+d_z │ ├── jul-cc-pv_t+d_z │ ├── jun-cc-pv_d+d_z │ ├── jun-cc-pv_q+d_z │ ├── jun-cc-pv_t+d_z │ ├── lanl08 │ ├── lanl08+ │ ├── lanl08d │ ├── lanl08f │ ├── m6-31g │ ├── may-cc-pv_q+d_z │ ├── may-cc-pv_t+d_z │ ├── midi_bang │ ├── midi_huzinaga │ ├── mini │ ├── none │ ├── pv6z │ ├── pv7z │ ├── pvdz_ahlrichs │ ├── sto-2g │ ├── sto-3g │ ├── sto-3g_star │ ├── sto-4g │ ├── sto-5g │ └── sto-6g ├── ezfio_defaults │ └── .gitignore ├── module_gitignore ├── pseudo │ ├── bfd │ ├── ccecp │ ├── def2 │ ├── tm │ ├── tn_df │ ├── tn_df_sc │ └── tn_hf ├── qp.png ├── qp2.png └── qp2_hd.png ├── docs ├── .gitignore ├── INSTALL.md ├── Makefile ├── _config.yml ├── ref ├── requirements.txt └── source │ ├── Makefile │ ├── _static │ ├── cn3_energy.png │ ├── dependencies_func.fig │ ├── dependencies_func.pdf │ ├── links.rst │ ├── qp.png │ ├── qp2.png │ ├── speedup_davidson.png │ └── speedup_pt2.png │ ├── appendix │ ├── LICENSE │ ├── benchmarks.rst │ ├── contributors.rst │ ├── license.rst │ └── references.rst │ ├── auto_generate.py │ ├── conf.py │ ├── index.rst │ ├── intro │ ├── install.rst │ ├── intro.rst │ └── selected_ci.rst │ ├── modules │ ├── .gitignore │ ├── ao_basis.rst │ ├── ao_one_e_ints.rst │ ├── ao_two_e_erf_ints.rst │ ├── ao_two_e_ints.rst │ ├── aux_quantities.rst │ ├── becke_numerical_grid.rst │ ├── bitmask.rst │ ├── cipsi.rst │ ├── cis.rst │ ├── cisd.rst │ ├── davidson.rst │ ├── davidson_dressed.rst │ ├── davidson_undressed.rst │ ├── density_for_dft.rst │ ├── determinants.rst │ ├── dft_keywords.rst │ ├── dft_one_e.rst │ ├── dft_utils_in_r.rst │ ├── dft_utils_one_e.rst │ ├── dressing.rst │ ├── electrons.rst │ ├── ezfio_files.rst │ ├── fci.rst │ ├── generators_cas.rst │ ├── generators_full.rst │ ├── hartree_fock.rst │ ├── iterations.rst │ ├── kohn_sham.rst │ ├── kohn_sham_rs.rst │ ├── mo_basis.rst │ ├── mo_guess.rst │ ├── mo_one_e_ints.rst │ ├── mo_two_e_erf_ints.rst │ ├── mo_two_e_ints.rst │ ├── mpi.rst │ ├── nuclei.rst │ ├── perturbation.rst │ ├── pseudo.rst │ ├── psiref_cas.rst │ ├── psiref_utils.rst │ ├── scf_utils.rst │ ├── selectors_cassd.rst │ ├── selectors_full.rst │ ├── selectors_utils.rst │ ├── single_ref_method.rst │ ├── tools.rst │ ├── utils.rst │ └── zmq.rst │ ├── perf │ ├── davidson.dat │ ├── davidson.plt │ ├── energy.dat │ ├── energy.plt │ ├── pt2.dat │ └── pt2.plt │ ├── programmers_guide │ ├── conventions.rst │ ├── ezfio.rst │ ├── index.rst │ ├── index_providers.rst │ ├── new_ks.rst │ ├── plugins.rst │ ├── plugins_tuto_I.rst │ ├── plugins_tuto_intro.rst │ ├── programming.rst │ ├── qp_name.rst │ └── qp_test.rst │ ├── programs │ ├── .gitignore │ ├── cis.rst │ ├── cisd.rst │ ├── diagonalize_h.rst │ ├── fci.rst │ ├── fcidump.rst │ ├── four_idx_transform.rst │ ├── ks_scf.rst │ ├── molden.rst │ ├── print_ci_vectors.rst │ ├── print_e_conv.rst │ ├── print_wf.rst │ ├── pt2.rst │ ├── rotate_mos.rst │ ├── rs_ks_scf.rst │ ├── save_natorb.rst │ ├── save_one_e_dm.rst │ ├── save_ortho_mos.rst │ ├── scf.rst │ ├── sort_by_fock_energies.rst │ ├── swap_mos.rst │ ├── test.rst │ └── write_integrals_erf.rst │ ├── references.bib │ └── users_guide │ ├── configure.rst │ ├── excited_states.rst │ ├── index.rst │ ├── interfaces.rst │ ├── natural_orbitals.rst │ ├── plugins.rst │ ├── printing.rst │ ├── qp_convert_output_to_ezfio.rst │ ├── qp_create_ezfio.rst │ ├── qp_edit.rst │ ├── qp_export_as_tgz.rst │ ├── qp_plugins.rst │ ├── qp_reset.rst │ ├── qp_run.rst │ ├── qp_set_frozen_core.rst │ ├── qp_set_mo_class.rst │ ├── qp_stop.rst │ ├── qp_tunnel.rst │ ├── qp_update.rst │ ├── qpsh.rst │ └── quickstart.rst ├── drone ├── Docker │ ├── README.md │ └── Ubuntu │ │ └── Dockerfile ├── compilation.sh ├── configuration.sh ├── drone_docker.yml ├── drone_ssh.yml └── testing.sh ├── etc ├── .gitignore ├── README.rst ├── autocomplete.rc ├── cflags.rc ├── configure.rc ├── ezfio.rc ├── irpf90.rc ├── libraries.rc ├── local.rc ├── ocaml.rc ├── openmp.rc ├── paths.rc └── qp.rc ├── external ├── .gitignore └── Python │ └── .gitignore ├── include └── .gitignore ├── lib └── .gitignore ├── man ├── .gitignore ├── cis.1 ├── cisd.1 ├── configure.1 ├── diagonalize_h.1 ├── excited_states.1 ├── fci.1 ├── fcidump.1 ├── four_idx_transform.1 ├── interfaces.1 ├── ks_scf.1 ├── molden.1 ├── natural_orbitals.1 ├── plugins.1 ├── print_ci_vectors.1 ├── print_e_conv.1 ├── print_wf.1 ├── printing.1 ├── pt2.1 ├── qp_convert_output_to_ezfio.1 ├── qp_create_ezfio.1 ├── qp_edit.1 ├── qp_export_as_tgz.1 ├── qp_plugins.1 ├── qp_reset.1 ├── qp_run.1 ├── qp_set_frozen_core.1 ├── qp_set_mo_class.1 ├── qp_stop.1 ├── qp_tunnel.1 ├── qp_update.1 ├── qpsh.1 ├── rotate_mos.1 ├── rs_ks_scf.1 ├── save_natorb.1 ├── save_one_e_dm.1 ├── save_ortho_mos.1 ├── scf.1 ├── sort_by_fock_energies.1 ├── swap_mos.1 ├── test.1 └── write_integrals_erf.1 ├── ocaml ├── .merlin ├── Address.ml ├── Angmom.ml ├── Angmom.mli ├── Atom.ml ├── Atom.mli ├── Basis.ml ├── Basis.mli ├── Bit.ml ├── Bit.mli ├── Bitlist.ml ├── Bitlist.mli ├── Charge.ml ├── Charge.mli ├── Command_line.ml ├── Command_line.mli ├── Determinant.ml ├── Determinant.mli ├── Element.ml ├── Element.mli ├── Excitation.ml ├── Excitation.mli ├── Gamess.ml ├── GaussianPrimitive.ml ├── Generic_input_of_rst.ml ├── Gto.ml ├── Gto.mli ├── Id.ml ├── Id.mli ├── Input.ml ├── Input_ao_basis.ml ├── Input_ao_extra_basis.ml ├── Input_bitmasks.ml ├── Input_determinants_by_hand.ml ├── Input_electrons.ml ├── Input_mo_basis.ml ├── Input_nuclei_by_hand.ml ├── Io_ext.ml ├── Long_basis.ml ├── Long_basis.mli ├── MO_class.ml ├── MO_class.mli ├── MO_label.ml ├── MO_label.mli ├── Makefile ├── Message.ml ├── Message_lexer.mll ├── Molecule.ml ├── Molecule.mli ├── Multiplicity.ml ├── Multiplicity.mli ├── Point3d.ml ├── Point3d.mli ├── Primitive.mli ├── Progress_bar.ml ├── Pseudo.ml ├── Qpackage.ml ├── Qputils.ml ├── Queuing_system.ml ├── Queuing_system.mli ├── README.rst ├── README_qp_edit.rst ├── Range.ml ├── Range.mli ├── String_ext.ml ├── TaskServer.ml ├── TaskServer.mli ├── To_md5.ml ├── Units.ml ├── Units.mli ├── Zmatrix.ml ├── _tags ├── c_bindings.c ├── create_git_sha1.sh ├── element_create_db.ml ├── myocamlbuild.ml ├── qp_create_ezfio.ml ├── qp_print_basis.ml ├── qp_run.ml ├── qp_set_mo_class.ml ├── qp_tunnel.ml ├── qptypes_generator.ml └── tests │ ├── test_atom.ml │ ├── test_basis.ml │ ├── test_bitlist.ml │ ├── test_determinants.ml │ ├── test_elements.ml │ ├── test_excitation.ml │ ├── test_gto.ml │ ├── test_message.ml │ ├── test_mo_label.ml │ ├── test_molecule.ml │ ├── test_point3d.ml │ ├── test_progress_bar.ml │ ├── test_pseudo.ml │ ├── test_pub.py │ ├── test_queuing_system.ml │ ├── test_symmetry.ml │ ├── test_task_server.ml │ └── test_task_server.py ├── plugins ├── .gitignore ├── README.rst └── local │ ├── .gitignore │ ├── ao_many_one_e_ints │ ├── NEED │ ├── README.rst │ ├── ao_erf_gauss.irp.f │ ├── ao_erf_gauss_grad.irp.f │ ├── ao_gaus_gauss.irp.f │ ├── grad2_jmu_manu.irp.f │ ├── grad2_jmu_modif.irp.f │ ├── grad_lapl_jmu_manu.irp.f │ ├── grad_lapl_jmu_modif.irp.f │ ├── grad_related_ints.irp.f │ ├── lin_fc_rsdft.irp.f │ ├── list_grid.irp.f │ ├── listj1b_sorted.irp.f │ ├── prim_int_erf_gauss.irp.f │ ├── prim_int_gauss_gauss.irp.f │ ├── stg_gauss_int.irp.f │ ├── taylor_exp.irp.f │ └── xyz_grad_xyz_ao_pol.irp.f │ ├── ao_tc_eff_map │ ├── NEED │ ├── README.rst │ ├── compute_ints_eff_pot.irp.f │ ├── integrals_eff_pot_in_map_slave.irp.f │ ├── map_integrals_eff_pot.irp.f │ ├── one_e_1bgauss_grad2.irp.f │ ├── one_e_1bgauss_lap.irp.f │ ├── one_e_1bgauss_nonherm.irp.f │ ├── providers_ao_eff_pot.irp.f │ ├── two_e_1bgauss_j1.irp.f │ ├── two_e_1bgauss_j2.irp.f │ ├── two_e_ints_gauss.irp.f │ └── useful_sub.irp.f │ ├── basis_correction │ ├── 51.basis_c.bats │ ├── NEED │ ├── README.rst │ ├── TODO │ ├── basis_correction.irp.f │ ├── eff_xi_based_func.irp.f │ ├── pbe_on_top.irp.f │ ├── print_n2_related_stuff.irp.f │ ├── print_routine.irp.f │ ├── print_su_pbe_ot.irp.f │ ├── test_chol_bas.irp.f │ └── weak_corr_func.irp.f │ ├── bi_ort_ints │ ├── NEED │ ├── README.rst │ ├── bi_ort_ints.irp.f │ ├── biorthog_mo_for_h.irp.f │ ├── no_dressing.irp.f │ ├── no_dressing_energy.irp.f │ ├── no_dressing_naive.irp.f │ ├── one_e_bi_ort.irp.f │ ├── semi_num_ints_mo.irp.f │ ├── semi_num_ints_mo_old.irp.f │ ├── three_body_ijm.irp.f │ ├── three_body_ijmk.irp.f │ ├── three_body_ijmk_n4.irp.f │ ├── three_body_ijmk_old.irp.f │ ├── three_body_ijmkl.irp.f │ ├── three_body_ijmkl_old.irp.f │ ├── three_body_ints_bi_ort.irp.f │ └── total_twoe_pot.irp.f │ ├── bi_ortho_mos │ ├── EZFIO.cfg │ ├── NEED │ ├── bi_density.irp.f │ ├── bi_ort_mos_in_r.irp.f │ ├── bi_ort_mos_in_r_old.irp.f │ ├── grad_bi_ort_mos_in_r.irp.f │ ├── mos_rl.irp.f │ └── overlap.irp.f │ ├── casscf_tc_bi │ ├── NEED │ ├── det_manip.irp.f │ ├── grad_dm.irp.f │ ├── grad_old.irp.f │ ├── gradient.irp.f │ └── test_tc_casscf.irp.f │ ├── cipsi_tc_bi_ortho │ ├── EZFIO.cfg │ ├── NEED │ ├── cipsi.irp.f │ ├── energy.irp.f │ ├── fock_diag.irp.f │ ├── get_d.irp.f │ ├── get_d0_good.irp.f │ ├── get_d0_transp.irp.f │ ├── get_d1_good.irp.f │ ├── get_d1_transp.irp.f │ ├── get_d2_good.irp.f │ ├── get_d2_transp.irp.f │ ├── pouet │ ├── pt2.irp.f │ ├── pt2_stoch_routines.irp.f │ ├── run_selection_slave.irp.f │ ├── selection.irp.f │ ├── stochastic_cipsi.irp.f │ └── write_cipsi_json.irp.f │ ├── extra_basis_int │ ├── NEED │ ├── README.rst │ ├── ao_overlap.irp.f │ ├── coul_1s.irp.f │ ├── extra_basis_int.irp.f │ ├── pot_ao_ints.irp.f │ ├── ref_extra_basis.irp.f │ ├── test_e_pol_grid.irp.f │ ├── test_extra_basis.irp.f │ ├── two_e_int.irp.f │ └── v_mixed_extra.irp.f │ ├── fci_tc_bi │ ├── 13.fci_tc_bi_ortho.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── class.irp.f │ ├── copy_wf.irp.f │ ├── diagonalize_ci.irp.f │ ├── fci_tc_bi_ortho.irp.f │ ├── pt2_tc.irp.f │ ├── save_energy.irp.f │ ├── script_tc_bh_h2o_gd_exc.sh │ ├── script_tc_jmu_h2o_gd_exc.sh │ ├── scripts_fci_tc │ │ ├── CH2.xyz │ │ ├── FH.xyz │ │ ├── extract_tables.sh │ │ ├── h2o.sh │ │ ├── h2o.xyz │ │ └── script.sh │ ├── selectors.irp.f │ └── zmq.irp.f │ ├── gpu_intel │ ├── LIB │ ├── NEED │ ├── README.rst │ └── gpu.sycl │ ├── gpu_nvidia │ ├── LIB │ ├── NEED │ ├── README.rst │ └── gpu.c │ ├── gpu_x86 │ ├── NEED │ ├── README.rst │ └── gpu.c │ ├── jastrow │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── bh_param.irp.f │ ├── env_param.irp.f │ ├── fit_j.irp.f │ ├── fit_potential.irp.f │ ├── fit_slat_gauss.irp.f │ ├── jast_1e_param.irp.f │ └── listj1b.irp.f │ ├── mo_localization │ ├── 84.mo_localization.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── break_spatial_sym.irp.f │ ├── debug_gradient_loc.irp.f │ ├── debug_hessian_loc.irp.f │ ├── kick_the_mos.irp.f │ ├── localization.irp.f │ ├── localization_sub.irp.f │ └── org │ │ ├── TANGLE_org_mode.sh │ │ ├── break_spatial_sym.org │ │ ├── debug_gradient_loc.org │ │ ├── debug_hessian_loc.org │ │ ├── kick_the_mos.org │ │ └── localization.org │ ├── non_h_ints_mu │ ├── NEED │ ├── README.rst │ ├── deb_aos.irp.f │ ├── deb_deriv_mu.irp.f │ ├── deb_j_bump.irp.f │ ├── deb_j_gauss.irp.f │ ├── deb_j_mu_of_r.irp.f │ ├── deb_j_psi.irp.f │ ├── deb_mos.irp.f │ ├── debug_fit.irp.f │ ├── debug_integ_jmu_modif.irp.f │ ├── grad_squared.irp.f │ ├── grad_squared_manu.irp.f │ ├── grad_tc_int.irp.f │ ├── j12_nucl_utils.irp.f │ ├── j_bump.irp.f │ ├── jast_1e.irp.f │ ├── jast_1e_utils.irp.f │ ├── jast_2e_utils.irp.f │ ├── jast_deriv.irp.f │ ├── jast_deriv_mu_of_r.irp.f │ ├── jast_deriv_utils.irp.f │ ├── jast_deriv_utils_vect.irp.f │ ├── jastrow_psi.irp.f │ ├── mu_of_r.irp.f │ ├── mu_of_r_mean_field.irp.f │ ├── new_grad_tc_manu.irp.f │ ├── numerical_integ.irp.f │ ├── plot_j_gauss.irp.f │ ├── plot_mo.irp.f │ ├── plot_mu_of_r.irp.f │ ├── pot_j_gauss.irp.f │ ├── print_j1ecoef_info.irp.f │ ├── print_jastrow_psi.irp.f │ ├── qmckl.irp.f │ ├── tc_integ.irp.f │ ├── tc_integ_num.irp.f │ ├── test_mu_of_r_tc.irp.f │ ├── test_non_h_ints.irp.f │ └── total_tc_int.irp.f │ ├── non_hermit_dav │ ├── NEED │ ├── biorthog.irp.f │ ├── gram_schmit.irp.f │ ├── htilde_mat.irp.f │ ├── lapack_diag_non_hermit.irp.f │ ├── project.irp.f │ └── utils.irp.f │ ├── normal_order_old │ ├── NEED │ ├── README.rst │ ├── normal_ordered.irp.f │ ├── normal_ordered_contractions.irp.f │ ├── normal_ordered_old.irp.f │ └── normal_ordered_v0.irp.f │ ├── old_delta_tc_qmc │ ├── NEED │ ├── README.rst │ ├── compute_deltamu_right.irp.f │ ├── dressing_vectors_lr.irp.f │ └── old_delta_tc_qmc.irp.f │ ├── ortho_three_e_ints │ ├── NEED │ ├── io_6_index_tensor.irp.f │ └── mu_j_ints_usual_mos.irp.f │ ├── qmckl │ ├── LIB │ ├── NEED │ ├── README.md │ └── qmckl.F90 │ ├── slater_tc │ ├── NEED │ ├── h_mat_triple.irp.f │ ├── h_tc_s2_u0.irp.f │ ├── slater_tc_opt.irp.f │ ├── slater_tc_opt_diag.irp.f │ ├── slater_tc_opt_double.irp.f │ ├── slater_tc_opt_single.irp.f │ └── tc_hmat.irp.f │ ├── slater_tc_no_opt │ ├── .gitignore │ ├── NEED │ ├── README.rst │ ├── h_biortho.irp.f │ ├── h_tc_bi_ortho_psi.irp.f │ ├── slater_tc_3e_slow.irp.f │ ├── slater_tc_no_opt.irp.f │ ├── slater_tc_slow.irp.f │ └── test_tc_bi_ortho.irp.f │ ├── spher_harm │ ├── .gitignore │ ├── NEED │ ├── README.rst │ ├── assoc_gaus_pol.irp.f │ ├── routines_test.irp.f │ ├── spher_harm.irp.f │ └── spher_harm_func.irp.f │ ├── tc_bi_ortho │ ├── 31.tc_bi_ortho.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── TODO │ ├── dav_h_tc_s2.irp.f │ ├── diagonalize_tc_h.irp.f │ ├── e_corr_bi_ortho.irp.f │ ├── h_tc_u0.irp.f │ ├── psi_det_tc_sorted.irp.f │ ├── psi_left_qmc.irp.f │ ├── psi_r_l_prov.irp.f │ ├── spin_mulliken.irp.f │ ├── symmetrized_3_e_int.irp.f │ ├── tc_h_eigvectors.irp.f │ ├── tc_natorb.irp.f │ ├── tc_prop.irp.f │ ├── tc_utils.irp.f │ ├── test_spin_dens.irp.f │ └── two_rdm_naive.irp.f │ ├── tc_int │ ├── EZFIO.cfg │ ├── LIB │ ├── NEED │ ├── README.rst │ ├── compute_int_2e_ao_cpu.irp.f │ ├── compute_int_2e_ao_gpu.irp.f │ ├── compute_no_cpu.irp.f │ ├── compute_no_gpu.irp.f │ ├── compute_tc_int.irp.f │ ├── compute_tc_int_gpu.irp.f │ ├── cutc_module.F90 │ ├── deb_int_2e_ao_gpu.irp.f │ ├── deb_no_gpu.irp.f │ ├── install │ ├── jast_grad_full.irp.f │ ├── no_0e.irp.f │ ├── no_1e.irp.f │ ├── no_2e.irp.f │ ├── uninstall │ ├── write_tc_int.irp.f │ ├── write_tc_int_cuda.irp.f │ └── write_tc_int_gpu.irp.f │ ├── tc_keywords │ ├── EZFIO.cfg │ └── NEED │ ├── tc_progs │ ├── NEED │ ├── print_he_tc_energy.irp.f │ ├── print_tc_dump.irp.f │ ├── print_tc_energy.irp.f │ ├── print_tc_spin_dens.irp.f │ ├── print_tc_var.irp.f │ ├── print_tc_wf.irp.f │ ├── save_bitcpsileft_for_qmcchem.irp.f │ ├── save_tc_bi_ortho_nat.irp.f │ ├── select_dets_bi_ortho.irp.f │ ├── tc_bi_ortho_prop.irp.f │ ├── tc_som.irp.f │ └── test_tc_two_rdm.irp.f │ ├── tc_scf │ ├── 11.tc_scf.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── diago_bi_ort_tcfock.irp.f │ ├── diis_tcscf.irp.f │ ├── fock_tc.irp.f │ ├── fock_tc_mo_tot.irp.f │ ├── fock_three_bi_ortho.irp.f │ ├── minimize_tc_angles.irp.f │ ├── molden_lr_mos.irp.f │ ├── rh_tcscf_diis.irp.f │ ├── routines_rotates.irp.f │ ├── tc_scf.irp.f │ ├── tc_scf_dm.irp.f │ ├── tc_scf_energy.irp.f │ └── write_ao_2e_tc_integ.irp.f │ └── tuto_plugins │ ├── H2.xyz │ ├── n2.xyz │ └── tuto_I │ ├── print_one_e_h.irp.f │ ├── print_traces_on_e.irp.f │ ├── print_two_e_h.irp.f │ ├── test_cholesky.irp.f │ ├── traces_one_e.irp.f │ └── tuto_I.rst ├── quantum_package.rc ├── scripts ├── .gitignore ├── Hn.py ├── TANGLE_org_mode.sh ├── cipsi_save.sh ├── compilation │ ├── .gitignore │ ├── cache_compile.py │ ├── qp_create_ninja │ └── read_compilation_cfg.py ├── ezfio_interface │ ├── ei_handler.py │ ├── ezfio_generate_ocaml.py │ ├── ezfio_generate_provider.py │ └── qp_edit_template ├── functionals │ └── do_not_touch_func │ │ ├── NEED │ │ ├── README.rst │ │ ├── e_xc_new_func.irp.f │ │ └── pot_xc_new_func.irp.f ├── generate_h_apply.py ├── get_fci_conv.sh ├── get_fci_tc_conv.sh ├── hello.py ├── module │ ├── create_executables_list.sh │ └── module_handler.py ├── opam_installer_no_usr_bin.sh ├── perturbation.py ├── qp_exc_energy.py ├── qp_extract_cipsi_data.py ├── qp_geom_opt.py ├── qp_import_champ_jastrow.py ├── qp_import_trexio.py ├── remove_trailing_spaces ├── save_current_mos.sh ├── script_fci_tc.sh ├── utility │ ├── get_groups │ ├── qp_bitmasks.py │ ├── qp_clean_source_files.sh │ ├── qp_decorator.py │ ├── qp_json.py │ └── qp_path.py └── verif_omp │ ├── check_omp.f90 │ ├── check_required_setup.sh │ ├── study_omp.sh │ └── update_comp.sh ├── share └── .gitignore ├── src ├── .gitignore ├── README.rst ├── ao_basis │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── aos.irp.f │ ├── aos_in_r.irp.f │ ├── aos_transp.irp.f │ ├── cgtos.irp.f │ ├── dimensions_integrals.irp.f │ └── spherical_to_cartesian.irp.f ├── ao_basis_product │ ├── NEED │ ├── README.rst │ └── basis_prod.irp.f ├── ao_extra_basis │ ├── EZFIO.cfg │ ├── LiH.xyz │ ├── NEED │ ├── README.rst │ ├── aos.irp.f │ ├── aos_transp.irp.f │ ├── density_extra.irp.f │ ├── dimensions_integrals.irp.f │ ├── extra_basis.irp.f │ ├── fit_1s_basis.irp.f │ ├── h2o.xyz │ ├── install │ ├── prov_fit_1s.irp.f │ ├── qp_add_extra_fit_system │ ├── qp_copy_extra_basis │ ├── qp_copy_extra_basis_to_usual_basis │ ├── qp_fit_1s_basis │ ├── transform_basis.irp.f │ ├── tuto │ │ ├── He_A.xyz │ │ ├── example_copy.sh │ │ └── h2o.xyz │ ├── uninstall │ └── write_extra_grid.irp.f ├── ao_one_e_ints │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── ao_one_e_ints.irp.f │ ├── ao_ortho_canonical.irp.f │ ├── ao_overlap.irp.f │ ├── ao_spherical.irp.f │ ├── aos_cgtos.irp.f │ ├── kin_ao_ints.irp.f │ ├── one_e_coul_integrals_cgtos.irp.f │ ├── one_e_kin_integrals_cgtos.irp.f │ ├── pot_ao_erf_ints.irp.f │ ├── pot_ao_ints.irp.f │ ├── pot_ao_pseudo_ints.irp.f │ ├── pot_pt_charges.irp.f │ ├── pseudopot.f90 │ ├── screening.irp.f │ └── spread_dipole_ao.irp.f ├── ao_two_e_ints │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── cholesky.irp.f │ ├── direct.irp.f │ ├── gauss_legendre.irp.f │ ├── map_integrals.irp.f │ ├── map_integrals_erf.irp.f │ ├── providers_ao_erf.irp.f │ ├── routines_save_integrals_erf.irp.f │ ├── screening.irp.f │ ├── two_e_coul_integrals_cgtos.irp.f │ ├── two_e_integrals.irp.f │ └── two_e_integrals_erf.irp.f ├── aux_quantities │ ├── EZFIO.cfg │ ├── NEED │ └── README.rst ├── basis │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ └── basis.irp.f ├── becke_numerical_grid │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── angular.f │ ├── angular_extra_grid.irp.f │ ├── angular_grid_pts.irp.f │ ├── atomic_number.irp.f │ ├── example.irp.f │ ├── extra_grid.irp.f │ ├── extra_grid_vector.irp.f │ ├── grid_becke.irp.f │ ├── grid_becke_per_atom.irp.f │ ├── grid_becke_vector.irp.f │ ├── integration_radial.irp.f │ ├── list_angular_grid │ └── step_function_becke.irp.f ├── bitmask │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── bitmask_cas_routines.irp.f │ ├── bitmasks.ezfio_config │ ├── bitmasks.irp.f │ ├── bitmasks_module.f90 │ ├── bitmasks_ormas.irp.f │ ├── bitmasks_routines.irp.f │ ├── core_inact_act_virt.irp.f │ ├── example.irp.f │ ├── find_hole.irp.f │ ├── modify_bitmasks.irp.f │ ├── mpi.irp.f │ └── track_orb.irp.f ├── cas_based_on_top │ ├── NEED │ ├── README.rst │ ├── c_i_a_v_mos.irp.f │ ├── cas_based_density.irp.f │ ├── cas_based_on_top.irp.f │ ├── cas_dens_prov.irp.f │ ├── cas_dens_rout.irp.f │ ├── cas_one_e_rdm.irp.f │ ├── eff_spin_dens.irp.f │ ├── example.irp.f │ ├── on_top_cas_prov.irp.f │ ├── on_top_cas_rout.irp.f │ ├── on_top_grad.irp.f │ └── two_body_dens_rout.irp.f ├── casscf_cipsi │ ├── 50.casscf.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── bavard.irp.f │ ├── bielec.irp.f │ ├── bielec_natorb.irp.f │ ├── casscf.irp.f │ ├── chol_bielec.irp.f │ ├── chol_garb.irp.f │ ├── class.irp.f │ ├── dav_sx_mat.irp.f │ ├── densities.irp.f │ ├── densities_peter.irp.f │ ├── det_manip.irp.f │ ├── driver_optorb.irp.f │ ├── example_casscf_multistate.sh │ ├── get_energy.irp.f │ ├── grad_old.irp.f │ ├── gradient.irp.f │ ├── hessian.irp.f │ ├── hessian_old.irp.f │ ├── mcscf_fock.irp.f │ ├── natorb.irp.f │ ├── neworbs.irp.f │ ├── reorder_orb.irp.f │ ├── save_energy.irp.f │ ├── superci_dm.irp.f │ ├── swap_orb.irp.f │ ├── test_chol.irp.f │ └── tot_en.irp.f ├── ccsd │ ├── 80.ccsd_spin.bats │ ├── 81.ccsd_space.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── ccsd.irp.f │ ├── ccsd_space_orb.irp.f │ ├── ccsd_space_orb_sub.irp.f │ ├── ccsd_space_orb_sub_chol.irp.f │ ├── ccsd_spin_orb.irp.f │ ├── ccsd_spin_orb_sub.irp.f │ ├── ccsd_t_space_orb.irp.f │ ├── ccsd_t_space_orb_abc.irp.f │ ├── ccsd_t_space_orb_stoch.irp.f │ ├── ccsd_t_spin_orb.irp.f │ ├── org │ │ ├── ccsd_space_orb.org │ │ ├── ccsd_spin_orb.org │ │ ├── ccsd_t_space_orb.org │ │ └── ccsd_t_spin_orb.org │ └── save_energy.irp.f ├── cipsi │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── cipsi.irp.f │ ├── energy.irp.f │ ├── pt2_stoch_routines.irp.f │ ├── run_selection_slave.irp.f │ ├── selection.irp.f │ ├── selection_old.irp.f │ ├── selection_singles.irp.f │ ├── stochastic_cipsi.irp.f │ └── write_cipsi_json.irp.f ├── cipsi_utils │ ├── NEED │ ├── README.rst │ ├── pt2_stoch_routines.irp.f │ ├── pt2_type.irp.f │ ├── run_pt2_slave.irp.f │ ├── run_selection_slave.irp.f │ ├── selection_buffer.irp.f │ ├── selection_types.f90 │ ├── selection_weight.irp.f │ ├── slave_cipsi.irp.f │ └── zmq_selection.irp.f ├── cis │ ├── 20.cis.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── cis.irp.f │ └── h_apply.irp.f ├── cisd │ ├── 30.cisd.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── cisd.irp.f │ ├── cisd_routine.irp.f │ ├── h_apply.irp.f │ ├── lccsd.irp.f │ └── lccsd_prov.irp.f ├── csf │ ├── NEED │ ├── configurations.irp.f │ ├── connected_to_ref.irp.f │ └── csf.irp.f ├── dav_general_mat │ ├── NEED │ ├── README.rst │ ├── dav_diag_dressed_ext_rout.irp.f │ ├── dav_diag_dressed_ext_rout_nonsym_B1space.irp.f │ ├── dav_double_dress_ext_rout.irp.f │ ├── dav_dressed_ext_rout.irp.f │ ├── dav_ext_rout.irp.f │ ├── dav_ext_rout_nonsym_B1space.irp.f │ ├── dav_general.irp.f │ └── test_dav.irp.f ├── davidson │ ├── NEED │ ├── README.rst │ ├── davidson_parallel.irp.f │ ├── davidson_parallel_csf.irp.f │ ├── davidson_parallel_nos2.irp.f │ ├── diagonalization_hcsf_dressed.irp.f │ ├── diagonalization_hs2_dressed.irp.f │ ├── diagonalization_nonsym_h_dressed.irp.f │ ├── diagonalize_ci.irp.f │ ├── overlap_states.irp.f │ ├── u0_h_u0.irp.f │ ├── u0_hs2_u0.irp.f │ └── u0_wee_u0.irp.f ├── davidson_dressed │ ├── NEED │ ├── README.rst │ ├── diagonalize_ci.irp.f │ └── nonsym_diagonalize_ci.irp.f ├── davidson_keywords │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── input.irp.f │ └── usef.irp.f ├── davidson_undressed │ ├── NEED │ ├── README.rst │ └── null_dressing_vector.irp.f ├── density_for_dft │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ └── density_for_dft.irp.f ├── determinants │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── connected_to_ref.irp.f │ ├── create_excitations.irp.f │ ├── density_matrix.irp.f │ ├── determinants.irp.f │ ├── determinants_bitmasks.irp.f │ ├── dipole_moments.irp.f │ ├── energy.irp.f │ ├── example.irp.f │ ├── filter_connected.irp.f │ ├── fock_diag.irp.f │ ├── generate_cas_space.irp.f │ ├── h_apply.irp.f │ ├── h_apply.template.f │ ├── h_apply_nozmq.template.f │ ├── prune_wf.irp.f │ ├── psi_cas.irp.f │ ├── psi_energy_mono_elec.irp.f │ ├── ref_bitmask.irp.f │ ├── s2.irp.f │ ├── single_excitation_two_e.irp.f │ ├── single_excitations.irp.f │ ├── slater_rules.irp.f │ ├── slater_rules_general.irp.f │ ├── slater_rules_wee_mono.irp.f │ ├── sort_dets_ab.irp.f │ ├── spindeterminants.ezfio_config │ ├── spindeterminants.irp.f │ ├── tr_density_matrix.irp.f │ ├── two_e_density_matrix.irp.pouet │ ├── utils.irp.f │ └── zmq.irp.f ├── dft_keywords │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ └── keywords.irp.f ├── dft_one_e │ ├── NEED │ ├── README.rst │ ├── e_xc_general.irp.f │ ├── effective_pot.irp.f │ ├── mu_erf_dft.irp.f │ ├── one_e_energy_dft.irp.f │ ├── pot_general.irp.f │ └── sr_coulomb.irp.f ├── dft_utils_func │ ├── NEED │ ├── README.rst │ ├── ecmd_lda.irp.f │ ├── ecmd_pbe_general.irp.f │ ├── ecmd_pbe_on_top.irp.f │ ├── ecmd_pbe_ueg.irp.f │ ├── garbage_func.irp.f │ ├── mu_of_r_dft.irp.f │ ├── on_top_from_ueg.irp.f │ ├── rho_ab_to_rho_tot.irp.f │ ├── routines_exc_sr_lda.irp.f │ ├── routines_exc_sr_pbe.irp.f │ └── utils.irp.f ├── dft_utils_in_r │ ├── NEED │ ├── README.rst │ ├── ao_in_r.irp.f │ ├── ao_prod_mlti_pl.irp.f │ ├── dipole_becke.irp.f │ ├── dm_in_r.irp.f │ ├── dm_in_r_routines.irp.f │ ├── ints_grad.irp.f │ ├── kin_dens.irp.f │ └── mo_in_r.irp.f ├── dressing │ ├── EZFIO.cfg │ ├── EZFIO.cfg.example │ ├── NEED │ ├── README.rst │ ├── alpha_factory.irp.f │ ├── dress_general.irp.f │ ├── dress_slave.irp.f │ ├── dress_stoch_routines.irp.f │ ├── dress_zmq_routines.irp.f │ ├── dressing.irp.f │ ├── dressing_vector.irp.f │ ├── energy.irp.f │ ├── extra_functions.irp.f.example │ ├── run_dress_slave.irp.f │ └── selection_weight.irp.f ├── dummy │ ├── NEED │ ├── README.rst │ └── dummy.main.irp.f ├── electrons │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ └── electrons.irp.f ├── extra_nuclei │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── extra_nuclei.irp.f │ └── nuclei.irp.f ├── ezfio_files │ ├── 00.create.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── convert_bats_old │ ├── environment.irp.f │ ├── ezfio.irp.f │ ├── get_unit_and_open.irp.f │ ├── lock.irp.f │ ├── output.irp.f │ ├── q_package.ezfio_config │ └── qp_stop.irp.f ├── fci │ ├── 40.fci.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── class.irp.f │ ├── fci.irp.f │ ├── pt2.irp.f │ └── save_energy.irp.f ├── functionals │ ├── NEED │ ├── lda.irp.f │ ├── none.irp.f │ ├── pbe.irp.f │ ├── sr_lda.irp.f │ └── sr_pbe.irp.f ├── generators_cas │ ├── NEED │ ├── README.rst │ ├── extract_cas.irp.f │ └── generators.irp.f ├── generators_full │ ├── NEED │ ├── README.rst │ └── generators.irp.f ├── generators_full_tc │ ├── NEED │ ├── README.rst │ └── generators.irp.f ├── gpu │ ├── NEED │ ├── README.rst │ ├── gpu.h │ ├── gpu.irp.f │ └── gpu_module.F90 ├── hamiltonian │ ├── EZFIO.cfg │ ├── NEED │ └── README.rst ├── hartree_fock │ ├── 10.hf.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── fock_matrix_hf.irp.f │ ├── hf_energy.irp.f │ └── scf.irp.f ├── iterations │ ├── NEED │ ├── README.rst │ ├── iterations.irp.f │ ├── print_extrapolation.irp.f │ ├── print_summary.irp.f │ └── summary_tc.irp.f ├── json │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── json.irp.f │ └── json_formats.irp.f ├── kohn_sham │ ├── NEED │ ├── README.rst │ ├── fock_matrix_ks.irp.f │ ├── ks_enery.irp.f │ ├── ks_scf.irp.f │ ├── pot_functionals.irp.f │ └── print_mos.irp.f ├── kohn_sham_rs │ ├── 61.rsks.bats │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── fock_matrix_rs_ks.irp.f │ ├── pot_functionals.irp.f │ ├── rs_ks_energy.irp.f │ └── rs_ks_scf.irp.f ├── mo_basis │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── mo_class.irp.f │ ├── mos.irp.f │ ├── mos_aux.irp.f │ ├── mos_in_r.irp.f │ └── utils.irp.f ├── mo_guess │ ├── NEED │ ├── README.rst │ ├── h_core_guess_routine.irp.f │ ├── mo_ortho_lowdin.irp.f │ ├── pot_mo_ortho_canonical_ints.irp.f │ └── pot_mo_ortho_lowdin_ints.irp.f ├── mo_one_e_ints │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── ao_to_mo.irp.f │ ├── kin_mo_ints.irp.f │ ├── mo_one_e_ints.irp.f │ ├── mo_overlap.irp.f │ ├── orthonormalize.irp.f │ ├── pot_mo_ints.irp.f │ ├── pot_mo_pseudo_ints.irp.f │ └── spread_dipole_mo.irp.f ├── mo_optimization │ ├── 83.mo_optimization.bats │ ├── NEED │ ├── README.md │ ├── cipsi_orb_opt.irp.f │ ├── class.irp.f │ ├── debug_gradient_list_opt.irp.f │ ├── debug_gradient_opt.irp.f │ ├── debug_hessian_list_opt.irp.f │ ├── debug_hessian_opt.irp.f │ ├── orb_opt.irp.f │ └── save_energy.irp.f ├── mo_optimization_utils │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── constants.h │ ├── diagonal_hessian_list_opt.irp.f │ ├── diagonal_hessian_opt.irp.f │ ├── diagonalization_hessian.irp.f │ ├── first_diagonal_hessian_list_opt.irp.f │ ├── first_diagonal_hessian_opt.irp.f │ ├── first_gradient_list_opt.irp.f │ ├── first_gradient_opt.irp.f │ ├── first_hessian_list_opt.irp.f │ ├── first_hessian_opt.irp.f │ ├── gradient_list_opt.irp.f │ ├── gradient_opt.irp.f │ ├── hessian_list_opt.irp.f │ ├── hessian_opt.irp.f │ ├── org │ │ ├── TODO.org │ │ ├── debug_gradient_list_opt.org │ │ ├── debug_gradient_opt.org │ │ ├── debug_hessian_list_opt.org │ │ ├── debug_hessian_opt.org │ │ ├── diagonal_hessian_list_opt.org │ │ ├── diagonal_hessian_opt.org │ │ ├── diagonalization_hessian.org │ │ ├── first_diagonal_hessian_list_opt.org │ │ ├── first_diagonal_hessian_opt.org │ │ ├── first_gradient_list_opt.org │ │ ├── first_gradient_opt.org │ │ ├── first_hessian_list_opt.org │ │ ├── first_hessian_opt.org │ │ ├── gradient_list_opt.org │ │ ├── gradient_opt.org │ │ ├── hessian_list_opt.org │ │ ├── hessian_opt.org │ │ ├── my_providers.org │ │ ├── optimization.org │ │ ├── orb_opt_trust_v2.org │ │ ├── state_average_energy.org │ │ ├── state_weight_normalization.org │ │ ├── update_parameters.org │ │ └── update_st_av_ci_energy.org │ ├── routine_opt_mos.irp.f │ ├── run_orb_opt_trust_v2.irp.f │ ├── state_average_energy.irp.f │ ├── state_weight_normalization.irp.f │ ├── update_parameters.irp.f │ └── update_st_av_ci_energy.irp.f ├── mo_two_e_ints │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── cholesky.irp.f │ ├── core_quantities.irp.f │ ├── core_quantities_erf.irp.f │ ├── integrals_3_index.irp.f │ ├── ints_erf_3_index.irp.f │ ├── map_integrals.irp.f │ ├── map_integrals_erf.irp.f │ ├── mo_bi_integrals.irp.f │ ├── mo_bi_integrals_erf.irp.f │ └── routines_save_integrals_erf.irp.f ├── mol_properties │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── ci_energy_no_diag.irp.f │ ├── mo_deriv_1.irp.f │ ├── mo_dipole_properties.irp.f │ ├── multi_s_deriv_1.irp.f │ ├── multi_s_dipole_moment.irp.f │ ├── print_e_components.irp.f │ ├── print_mol_properties.irp.f │ ├── print_properties.irp.f │ └── properties.irp.f ├── mp2 │ ├── H_apply.irp.f │ ├── NEED │ ├── README.rst │ └── mp2.irp.f ├── mpi │ ├── NEED │ ├── README.rst │ └── mpi.irp.f ├── mrci │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── class.irp.f │ ├── mrci.irp.f │ └── save_energy.irp.f ├── mu_of_r │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── basis_def.irp.f │ ├── example.irp.f │ ├── f_hf_cholesky.irp.f │ ├── f_hf_utils.irp.f │ ├── f_psi_i_a_v_utils.irp.f │ ├── f_psi_old.irp.f │ ├── f_psi_utils.irp.f │ ├── f_val_general.irp.f │ ├── mu_of_r_conditions.irp.f │ └── test_proj_op.irp.f ├── nuclei │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── atomic_radii.irp.f │ ├── inertia.irp.f │ ├── nuclei.irp.f │ ├── point_charges.irp.f │ └── write_pt_charges.py ├── perturbation │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── energy.irp.f │ ├── exc_max.irp.f │ ├── pert_single.irp.f │ ├── perturbation.irp.f │ ├── perturbation.template.f │ ├── pt2_equations.irp.f │ ├── selection.irp.f │ └── var_pt2_ratio_provider.irp.f ├── pseudo │ ├── EZFIO.cfg │ ├── NEED │ └── README.rst ├── psiref_cas │ ├── NEED │ ├── README.rst │ └── psi_ref.irp.f ├── psiref_utils │ ├── NEED │ ├── README.rst │ ├── extract_ref.irp.f │ ├── psi_ref_excitations_operators.irp.f │ └── psi_ref_utils.irp.f ├── scf_utils │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── damping_scf.irp.f │ ├── diagonalize_fock.irp.f │ ├── diis.irp.f │ ├── fock_matrix.irp.f │ ├── huckel.irp.f │ ├── reorder_mo_max_overlap.irp.f │ ├── roothaan_hall_scf.irp.f │ └── scf_density_matrix_ao.irp.f ├── selectors_cassd │ ├── NEED │ ├── README.rst │ └── selectors.irp.f ├── selectors_full │ ├── NEED │ ├── README.rst │ └── selectors.irp.f ├── selectors_utils │ ├── NEED │ ├── README.rst │ ├── e_corr_selectors.irp.f │ ├── selectors.irp.f │ └── zmq.irp.f ├── single_ref_method │ ├── NEED │ ├── README.rst │ └── generators.irp.f ├── tools │ ├── NEED │ ├── README.rst │ ├── attachement_orb.irp.f │ ├── cas_complete.irp.f │ ├── check_orthonormality.irp.f │ ├── diagonalize_h.irp.f │ ├── fcidump.irp.f │ ├── fcidump_pyscf.irp.f │ ├── four_idx_transform.irp.f │ ├── molden.irp.f │ ├── print_ci_vectors.irp.f │ ├── print_detweights.irp.f │ ├── print_dipole.irp.f │ ├── print_energy.irp.f │ ├── print_hamiltonian.irp.f │ ├── print_sorted_wf_coef.irp.f │ ├── print_var_energy.irp.f │ ├── print_wf.irp.f │ ├── rotate_mos.irp.f │ ├── save_natorb.irp.f │ ├── save_natorb_no_ov_rot.irp.f │ ├── save_natorb_no_ref.irp.f │ ├── save_one_e_dm.irp.f │ ├── save_ortho_mos.irp.f │ ├── sort_by_fock_energies.irp.f │ ├── sort_wf.irp.f │ ├── swap_mos.irp.f │ ├── truncate_wf.irp.f │ └── write_integrals_erf.irp.f ├── trexio │ ├── EZFIO.cfg │ ├── LIB │ ├── NEED │ ├── README.rst │ ├── export_trexio.irp.f │ ├── export_trexio_routines.irp.f │ ├── import_trexio_determinants.irp.f │ ├── import_trexio_integrals.irp.f │ ├── trexio_file.irp.f │ └── trexio_module.F90 ├── two_body_rdm │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── act_2_rdm.irp.f │ ├── act_2_transition_rdm.irp.f │ ├── example.irp.f │ ├── full_orb_2_rdm.irp.f │ ├── io_two_rdm.irp.f │ ├── state_av_act_2rdm.irp.f │ ├── state_av_full_orb_2_rdm.irp.f │ ├── test_2_rdm.irp.f │ └── two_e_dm_mo.irp.f ├── two_rdm_routines │ ├── NEED │ ├── davidson_like_2rdm.irp.f │ ├── davidson_like_state_av_2rdm.irp.f │ ├── davidson_like_trans_2rdm.irp.f │ ├── update_rdm.irp.f │ ├── update_state_av_rdm.irp.f │ └── update_trans_rdm.irp.f ├── utils │ ├── EZFIO.cfg │ ├── NEED │ ├── README.rst │ ├── angular_integration.irp.f │ ├── block_diag_degen.irp.f │ ├── block_diag_degen_core.irp.f │ ├── bug.irp.f │ ├── c_funcs.c │ ├── c_functions.f90 │ ├── cgtos_one_e.irp.f │ ├── cgtos_utils.irp.f │ ├── constants.include.F │ ├── cpx_boys.irp.f │ ├── cpx_erf.irp.f │ ├── extrapolation.irp.f │ ├── fast_mkl.c │ ├── format_w_error.irp.f │ ├── fortran_mmap.c │ ├── integration.irp.f │ ├── intel.f90 │ ├── linear_algebra.irp.f │ ├── loc.f │ ├── map_functions.irp.f │ ├── map_module.f90 │ ├── memory.irp.f │ ├── mmap.f90 │ ├── one_e_integration.irp.f │ ├── prim_in_r.irp.f │ ├── qsort.c │ ├── qsort.org │ ├── qsort_module.f90 │ ├── set_multiple_levels_omp.irp.f │ ├── shank.irp.f │ ├── sort.irp.f │ ├── transpose.irp.f │ ├── units.irp.f │ └── util.irp.f ├── utils_cc │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── diis.irp.f │ ├── energy.irp.f │ ├── guess_t.irp.f │ ├── mo_integrals_cc.irp.f │ ├── occupancy.irp.f │ ├── org │ │ ├── diis.org │ │ ├── energy.org │ │ ├── guess_t.org │ │ ├── mo_integrals_cc.org │ │ ├── occupancy.org │ │ ├── phase.org │ │ ├── print_wf_qp_edit.org │ │ └── update_t.org │ ├── phase.irp.f │ ├── print_wf_qp_edit.irp.f │ └── update_t.irp.f ├── utils_periodic │ ├── NEED │ ├── import_integrals_ao_periodic.irp.f │ └── import_mo_coef_periodic.irp.f ├── utils_trust_region │ ├── EZFIO.cfg │ ├── NEED │ ├── README.md │ ├── algo_trust.irp.f │ ├── apply_mo_rotation.irp.f │ ├── mat_to_vec_index.irp.f │ ├── org │ │ ├── algo_trust.org │ │ ├── apply_mo_rotation.org │ │ ├── mat_to_vec_index.org │ │ ├── rotation_matrix.org │ │ ├── rotation_matrix_iterative.org │ │ ├── sub_to_full_rotation_matrix.org │ │ ├── trust_region_expected_e.org │ │ ├── trust_region_optimal_lambda.org │ │ ├── trust_region_rho.org │ │ ├── trust_region_step.org │ │ ├── vec_to_mat_index.org │ │ └── vec_to_mat_v2.org │ ├── pi.h │ ├── rotation_matrix.irp.f │ ├── rotation_matrix_iterative.irp.f │ ├── sub_to_full_rotation_matrix.irp.f │ ├── trust_region_expected_e.irp.f │ ├── trust_region_optimal_lambda.irp.f │ ├── trust_region_rho.irp.f │ ├── trust_region_step.irp.f │ ├── vec_to_mat_index.irp.f │ └── vec_to_mat_v2.irp.f └── 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