├── .codecov.yml ├── .editorconfig ├── .github ├── CONTRIBUTING.md ├── ISSUE_TEMPLATE │ ├── bug_report.md │ └── feature_request.md ├── PULL_REQUEST_TEMPLATE.md └── workflows │ ├── documentation.yml │ ├── publish.yml │ └── tests.yml ├── .gitignore ├── .lgtm.yml ├── .pre-commit-config.yaml ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── COPYING ├── Makefile ├── README.md ├── ccpy ├── __init__.py ├── _version.py ├── cc │ ├── __init__.py │ ├── accd.py │ ├── accsd.py │ ├── accsdt_p.py │ ├── cc2.py │ ├── cc3.py │ ├── cc4-old.py │ ├── cc4.py │ ├── ccd.py │ ├── ccsd.py │ ├── ccsd_chol.py │ ├── ccsdt.py │ ├── ccsdt_chol.py │ ├── ccsdt_p.py │ ├── ccsdt_p_chol.py │ ├── ccsdtq.py │ ├── eccc2.py │ └── meson.build ├── cholesky │ ├── __init__.py │ ├── cholesky.py │ ├── cholesky_builders.py │ └── meson.build ├── constants │ ├── __init__.py │ ├── constants.py │ └── meson.build ├── density │ ├── __init__.py │ ├── meson.build │ ├── natural_orbitals.py │ └── rdm1.py ├── drivers │ ├── __init__.py │ ├── adaptive.py │ ├── diis.py │ ├── driver.py │ ├── meson.build │ ├── solvers-bak.py │ └── solvers.py ├── energy │ ├── __init__.py │ ├── cc_energy.py │ ├── hf_energy.py │ ├── lrcc_energy.py │ └── meson.build ├── eom_guess │ ├── __init__.py │ ├── cis.py │ ├── cisd.py │ ├── cisd_chol.py │ ├── cisd_matrix.py │ ├── deacis.py │ ├── dipcis.py │ ├── eacis.py │ ├── eacisd.py │ ├── ipcis.py │ ├── ipcisd.py │ ├── meson.build │ ├── s2matrix.py │ └── sfcis.py ├── eomcc │ ├── __init__.py │ ├── deaeom2.py │ ├── deaeom3.py │ ├── deaeom4.py │ ├── deaeom4_intermediates.py │ ├── deaeom4_p.py │ ├── dipeom3.py │ ├── dipeom4.py │ ├── dipeom4_intermediates.py │ ├── dipeomccsdt.py │ ├── dipeomccsdta.py │ ├── eaeom2.py │ ├── eaeom3.py │ ├── eaeom3_intermediates.py │ ├── eaeom3_p.py │ ├── eaeomccsdt.py │ ├── eomcc2.py │ ├── eomcc3.py │ ├── eomcc3_intermediates.py │ ├── eomccsd.py │ ├── eomccsd_chol.py │ ├── eomccsd_intermediates.py │ ├── eomccsdt.py │ ├── eomccsdt_intermediates.py │ ├── eomccsdt_p.py │ ├── ipeom2.py │ ├── ipeom3.py │ ├── ipeom3_intermediates.py │ ├── ipeom3_p.py │ ├── ipeomccsdt.py │ ├── ipeomccsdt_p.py │ ├── ipeomccsdta.py │ ├── meson.build │ ├── sfeomcc23.py │ ├── sfeomcc23_intermediates.py │ ├── sfeomccsd.py │ └── teaeom2.py ├── extcorr │ ├── __init__.py │ ├── contractions_t3.py │ ├── contractions_t4.py │ ├── ecccp3.py │ ├── external_correction.py │ └── meson.build ├── extrapolation │ ├── __init__.py │ ├── goodson_extrapolation.py │ └── meson.build ├── hbar │ ├── __init__.py │ ├── debug │ │ ├── hbar_cc3_debug.py │ │ ├── hbar_ccsd_chol_debug.py │ │ ├── hbar_ccsd_debug.py │ │ └── hbar_ccsdt_p_debug.py │ ├── diagonal.py │ ├── hbar_cc2.py │ ├── hbar_cc3.py │ ├── hbar_cc4.py │ ├── hbar_ccs.py │ ├── hbar_ccsd.py │ ├── hbar_ccsd_chol.py │ ├── hbar_ccsd_debug.py │ ├── hbar_ccsdt.py │ ├── hbar_ccsdt1.py │ ├── hbar_ccsdt_p.py │ ├── hbar_ccsdta.py │ └── meson.build ├── interfaces │ ├── __init__.py │ ├── fcidump_tools.py │ ├── gamess_tools.py │ ├── meson.build │ ├── pyscf_tools.py │ └── qp2_tools.py ├── left │ ├── __init__.py │ ├── left_cc3.py │ ├── left_cc_intermediates.py │ ├── left_ccsd.py │ ├── left_ccsd_chol.py │ ├── left_ccsdt.py │ ├── left_ccsdt_p.py │ ├── left_ccsdt_p_slow.py │ ├── left_eaeom2.py │ ├── left_eaeom3.py │ ├── left_eaeom3_p.py │ ├── left_eaeom_intermediates.py │ ├── left_ipeom2.py │ ├── left_ipeom3.py │ ├── left_ipeom3_p.py │ ├── left_ipeom_intermediates.py │ └── meson.build ├── lib │ ├── __init__.py │ ├── core.py │ ├── fortran │ │ ├── Makefile │ │ ├── __init__.py │ │ ├── active_pspace.f90 │ │ ├── antisymmetrizers.f90 │ │ ├── backups │ │ │ ├── cc3_loops-bak.f90 │ │ │ ├── cc_active_loops-orig.f90 │ │ │ ├── ccp3_adaptive_loops.f90 │ │ │ ├── ccp_intermediates.f90 │ │ │ ├── ccp_linear_loops.f90 │ │ │ ├── ccp_linear_loops_omp.f90 │ │ │ ├── ccp_loops.f90 │ │ │ ├── ccp_matrix.f90 │ │ │ ├── ccp_opt_loops.f90 │ │ │ ├── ccp_opt_loops_v2.f90 │ │ │ ├── ccp_opt_loops_v3.f90 │ │ │ ├── ccp_quadratic_loops.f90 │ │ │ ├── ccp_quadratic_loops_direct.f90 │ │ │ ├── ccp_quadratic_loops_direct_031623-t3bpspacework.f90 │ │ │ ├── ccp_quadratic_loops_direct_h-backup.f90 │ │ │ ├── ccp_quadratic_loops_direct_h.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-031623-t3boptcompelte.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-3-15-2023-2.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-3-15-2023.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-h2b-vvvv-success.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-h2bvvvv-try-v2.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-h2bvvvv-try.f90 │ │ │ ├── ccp_quadratic_loops_direct_opt-pre-intent-change.f90 │ │ │ ├── ccp_quadratic_loops_omp.f90 │ │ │ ├── ccsdt_p_loops-before-cache-opt.f90 │ │ │ ├── clusteranalysis.f90_bak │ │ │ ├── einsum.f90 │ │ │ ├── eomcc_initial_guess.f90 │ │ │ ├── eomccsdt_p_loops.f90 │ │ │ ├── hbar_matrix_elements.f90 │ │ │ ├── slater.f90 │ │ │ └── sort_t3.f90 │ │ ├── cc3_loops.f90 │ │ ├── cc4_loops.f90 │ │ ├── cc_loops.f90 │ │ ├── cc_loops2.f90 │ │ ├── cc_loops_t4.f90 │ │ ├── ccp3_adaptive_loops.f90 │ │ ├── ccp3_full_correction.f90 │ │ ├── ccp3_full_correction_high_mem.f90 │ │ ├── ccp3_loops.f90 │ │ ├── ccp3_opt_loops.f90 │ │ ├── ccsdpt_loops.f90 │ │ ├── ccsdt_p_chol_loops.f90 │ │ ├── ccsdt_p_loops.f90 │ │ ├── cct3_loops.f90 │ │ ├── clusteranalysis.f90 │ │ ├── combinatorics.f90 │ │ ├── constants.f90 │ │ ├── crcc24_loops.f90 │ │ ├── crcc24_opt_loops.f90 │ │ ├── crcc_loops.f90 │ │ ├── creacc_loops.f90 │ │ ├── cripcc_loops.f90 │ │ ├── deaeom4_p_intermediates.f90 │ │ ├── deaeom4_p_loops.f90 │ │ ├── eaccp3_correction.f90 │ │ ├── eaccp3_loops.f90 │ │ ├── eaeom3_p_intermediates.f90 │ │ ├── eaeom3_p_loops.f90 │ │ ├── ecccp3_loops.f90 │ │ ├── eomcc_active_loops.f90 │ │ ├── eomccp3_adaptive_loops.f90 │ │ ├── eomccsdt_p_loops.f90 │ │ ├── hbar_cc3.f90 │ │ ├── hbar_ccsdt_p.f90 │ │ ├── ipccp3_loops.f90 │ │ ├── ipeom3_p_intermediates.f90 │ │ ├── ipeom3_p_loops.f90 │ │ ├── ipeomt_p_loops.f90 │ │ ├── leftccsdt_p_intermediates.f90 │ │ ├── leftccsdt_p_loops.f90 │ │ ├── lefteaeom3_p_intermediates.f90 │ │ ├── lefteaeom3_p_loops.f90 │ │ ├── leftipeom3_p_intermediates.f90 │ │ ├── leftipeom3_p_loops.f90 │ │ ├── mbgf_loops.f90 │ │ ├── mbpt_loops.f90 │ │ ├── mrcc_loops.f90 │ │ ├── object_information │ │ ├── reorder.f90 │ │ ├── updates.pyf │ │ └── vvvv_contraction.f90 │ ├── meson.build │ └── sort │ │ ├── qsort.c │ │ ├── qsort_module.f90 │ │ └── test.f90 ├── lrcc │ ├── __init__.py │ ├── lrccsd.py │ ├── lrccsd_intermediates.py │ └── meson.build ├── mbpt │ ├── __init__.py │ ├── mbgf.py │ ├── mbpt.py │ └── meson.build ├── meson.build ├── models │ ├── __init__.py │ ├── hilbert.py │ ├── integrals.py │ ├── meson.build │ ├── operators.py │ └── system.py ├── moments │ ├── __init__.py │ ├── ccp3.py │ ├── ccp3_bak.py │ ├── ccp3_chol.py │ ├── ccp4.py │ ├── cct3.py │ ├── cct3_chol.py │ ├── crcc23.py │ ├── crcc23_chol.py │ ├── crcc24-old.py │ ├── crcc24.py │ ├── crcc34.py │ ├── creacc23.py │ ├── creomcc23.py │ ├── creomcc23_chol.py │ ├── cripcc23.py │ ├── dipeomccsdta_star.py │ ├── eaccp3.py │ ├── eaeomccsdta_star.py │ ├── eccc23.py │ ├── eomccsdta_star.py │ ├── ipccp3.py │ ├── ipeomccsdta_star.py │ └── meson.build ├── mrcc │ ├── __init__.py │ ├── effective_hamiltonian.py │ ├── meson.build │ ├── mkmrccsd.py │ └── normal_order.py └── utilities │ ├── __init__.py │ ├── active_space.py │ ├── determinants.py │ ├── dumping.py │ ├── meson.build │ ├── permutations.py │ ├── printing.py │ ├── pspace.py │ ├── qspace.py │ ├── selection.py │ ├── symmetry.py │ └── utilities.py ├── devtools ├── README.md ├── ciwheels │ └── cibw_before_build_linux.sh ├── conda-envs │ └── test_env.yaml ├── f2cmap.py ├── f2py_script.sh ├── legacy-miniconda-setup │ └── before_install.sh ├── order_fortran_dependencies.py └── scripts │ └── create_conda_env.py ├── docs ├── Makefile ├── README.md ├── _static │ └── README.md ├── _templates │ └── README.md ├── cc_calculations.rst ├── ccpq_calculations.rst ├── computational_options.rst ├── conf.py ├── contact_information.rst ├── eccc_calculations.rst ├── getting_started.rst ├── index.rst ├── installation.rst ├── make.bat ├── references.rst ├── requirements.yaml └── walkthrough.rst ├── env.sh ├── environment.yml ├── meson.build ├── meson_options.txt ├── mkdocs.yml ├── pyproject.toml ├── readthedocs.yml ├── requirements-dev.txt ├── tests ├── allyl │ ├── test_eaeom3_allyl.py │ └── test_eaeomt3_allyl.py ├── c2 │ └── test_eaeomccsdt_c2.py ├── ch │ ├── test_ccsdt_ch.py │ ├── test_cct3_ch.py │ ├── test_eomccsd_ch.py │ ├── test_eomccsdt1_ch.py │ ├── test_eomccsdt_ch.py │ ├── test_eomcct3_ch.py │ └── test_eomcct3_ch_fcidump.py ├── ch2 │ ├── test_adaptive_ch2.py │ ├── test_cc2_ch2.py │ ├── test_cc3_ch2.py │ ├── test_deaeom4_ch2.py │ ├── test_deaeom4_p_ch2.py │ ├── test_dipeom4_ch2.py │ ├── test_dipeom4star_ch2.py │ ├── test_dipeomccsdt_ch2.py │ ├── test_sfeomcc23_ch2.py │ └── test_sfeomccsd_ch2.py ├── chplus │ ├── test_adaptiveSS_chplus.py │ ├── test_adaptive_chplus.py │ ├── test_cc3_chplus.py │ ├── test_creacc23_chplus.py │ ├── test_creom23_chplus.py │ ├── test_creom23_chplus_dav.py │ ├── test_creom23_chplus_sym.py │ ├── test_eaeom2_chplus.py │ ├── test_eaeom3_chplus.py │ ├── test_eaeomccsdtastar_chplus.py │ ├── test_eaeomt3_chplus.py │ ├── test_eomccsd_chplus.py │ ├── test_eomccsdt1_chplus.py │ ├── test_eomccsdt_chplus.py │ ├── test_eomccsdtastar_chplus.py │ ├── test_eomcct3_chplus.py │ ├── test_eomcct3_full_chplus.py │ ├── test_lefteaeom2_act_chplus.py │ ├── test_lefteaeom2_chplus.py │ ├── test_lefteaeom3_chplus.py │ ├── test_lefteaeom3a_chplus.py │ ├── test_lefteomccsdt_chplus.py │ └── test_lefteomccsdt_chplus_dav.py ├── cl2 │ ├── test_dipeom3_cl2.py │ ├── test_dipeom4_cl2.py │ ├── test_dipeom4star_cl2.py │ ├── test_dipeomccsdt_cl2.py │ └── test_dipeomccsdta_cl2.py ├── co │ ├── test_ipeomccsdt_co.py │ └── test_ipeomccsdt_p_co.py ├── data │ ├── ch │ │ ├── ch.FCIDUMP │ │ └── ch.log │ ├── ch2 │ │ ├── ch2-avdz-koch.FCIDUMP │ │ └── ch2-avdz-koch.log │ ├── chplus │ │ ├── chplus.FCIDUMP │ │ ├── chplus.log │ │ └── olsen.gbs │ ├── h2o │ │ ├── civecs-10k.dat │ │ ├── h2o-Re.log │ │ ├── h2o-tz-3.6.FCIDUMP │ │ ├── h2o-tz-3.6.log │ │ ├── onebody.inp │ │ ├── paldusTZ.gbs │ │ └── twobody.inp │ ├── hfhminus-triplet │ │ ├── hfhminus-triplet.FCIDUMP │ │ └── hfhminus-triplet.log │ └── n2 │ │ └── ano0.gbs ├── f2 │ ├── test_adaptive_chol_f2.py │ ├── test_adaptive_f2.py │ ├── test_cc3_f2.py │ ├── test_ccsd_chol_f2.py │ ├── test_ccsdt_f2.py │ ├── test_ccsdt_uhf_f2.py │ ├── test_cct3_p_chol_f2.py │ ├── test_cct3_p_f2.py │ ├── test_cct3full_p_f2.py │ ├── test_crcc23_chol_f2.py │ ├── test_crcc23_chol_triplet_f2.py │ ├── test_crcc23_f2.py │ ├── test_crcc23_triplet_f2.py │ ├── test_crcc23_uhf_f2.py │ ├── test_crcc24_f2.py │ ├── test_crcc34_f2.py │ ├── test_deaeom3_f2.py │ └── test_dipeom4_f2.py ├── glycine │ └── test_crcc23_glycine.py ├── h10 │ └── test_accsd_h10.py ├── h2o │ ├── test_cc3_h2o.py │ ├── test_cc4_h2o.py │ ├── test_ccsdt_h2o.py │ ├── test_ccsdtq_h2o.py │ ├── test_ccsdtq_uhf_h2o.py │ ├── test_cipsi-ccpq_h2o.py │ ├── test_crcc24_h2o.py │ ├── test_crcc34_h2o.py │ ├── test_creom23_chol_h2o.py │ ├── test_creom23_h2o.py │ ├── test_deaeom3_h2o.py │ ├── test_eccc23_h2o.py │ ├── test_eomcct3_h2o.py │ ├── test_extrapolation_h2o.py │ └── test_mpn_h2o.py ├── h4 │ ├── test_cc4_h4.py │ ├── test_ccsdt_h4.py │ └── test_ccsdtq_h4.py ├── h6 │ ├── test_acc23_h6.py │ └── test_acct3_h6.py ├── hf │ ├── test_cc3_hf.py │ └── test_lrccsd_hf.py ├── hfhminus │ ├── test_cc3_hfhminus.py │ ├── test_cct3_hfhminus.py │ ├── test_cct3full_hfhminus.py │ └── test_cct3full_hfhminus_fcidump.py ├── n2 │ ├── test_ipeomccsdt_n2.py │ └── test_ipeomccsdta_n2.py └── ohminus │ ├── test_cripcc23_ohminus.py │ ├── test_ipeom2_ohminus.py │ ├── test_ipeom3_ohminus.py │ ├── test_ipeom3a_ohminus.py │ ├── test_ipeomccsdtastar_ohminus.py │ └── test_ipeomt3a_ohminus.py └── versioneer.py /.codecov.yml: -------------------------------------------------------------------------------- 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