├── LICENSE ├── README.md ├── bin ├── gextract ├── glabel ├── gmerge ├── gplot └── graci ├── citation.cff ├── docs ├── .gitignore ├── 404.html ├── Gemfile ├── Gemfile.lock ├── _config.yml ├── _posts │ └── 2023-02-20-welcome-to-jekyll.markdown ├── about.markdown └── index.markdown ├── examples ├── butadiene_dftmrci2 │ └── butadiene_dftmrci2.inp ├── butadiene_dyson │ └── butadiene_dyson.inp ├── butadiene_pruned │ └── butadiene_pruned.inp ├── butadiene_transition │ └── butadiene_transition.inp ├── pyrazine_cvs │ └── pyrazine_cvs.inp ├── pyrazine_diab │ ├── pyrazine_diab.inp │ └── q9r.xyz └── thiophene_spinorbit │ └── thiophene_soc.inp ├── graci.yml └── graci ├── core ├── ao2mo.py ├── bitciwfn.py ├── driver.py ├── functionals.py ├── geometry.py ├── hamiltonians.py ├── libs.py ├── molecule.py ├── orbitals.py ├── params.py ├── scf.py └── solvents.py ├── dep ├── bitci │ ├── CMakeLists.txt │ ├── doc │ │ ├── doxygen │ │ │ ├── configfile │ │ │ ├── logo_tmp.png │ │ │ └── mainpage.txt │ │ ├── implementation.tex │ │ ├── jcp.bst │ │ ├── references.bib │ │ └── symmetry.tex │ ├── install_bitci │ ├── pgo_gen │ │ └── butadiene.inp │ └── src │ │ ├── ci │ │ ├── conf_mrci │ │ │ ├── confbuilder.f90 │ │ │ ├── confinfo.f90 │ │ │ ├── holeconfs.f90 │ │ │ └── mrciconf.f90 │ │ ├── conf_ref │ │ │ ├── ref_prop.f90 │ │ │ ├── ref_prune.f90 │ │ │ ├── ref_refine.f90 │ │ │ └── refconf.f90 │ │ ├── density │ │ │ ├── 1rdm_mrci.f90 │ │ │ └── density.f90 │ │ ├── dets │ │ │ ├── casdets.f90 │ │ │ ├── detsort.f90 │ │ │ ├── mrcidets.f90 │ │ │ └── rasdets.f90 │ │ ├── detwf │ │ │ ├── mrci_wf.f90 │ │ │ └── truncate_dets.f90 │ │ ├── dftcis │ │ │ ├── dftcis.f90 │ │ │ ├── dftcis_conf.f90 │ │ │ ├── dftcis_guess.f90 │ │ │ ├── dftcis_hbuild.f90 │ │ │ └── dftcis_param.f90 │ │ ├── dftmrci │ │ │ ├── custom_hparam.f90 │ │ │ └── dftmrci.f90 │ │ ├── diabatic │ │ │ ├── gvvpt2_diab.f90 │ │ │ ├── heff_diabatic.f90 │ │ │ └── model_states.f90 │ │ ├── diag_det │ │ │ ├── fulldiag.f90 │ │ │ ├── guessvecs.f90 │ │ │ ├── iterdiag.f90 │ │ │ └── sigma.f90 │ │ ├── diag_mrci │ │ │ ├── mrci_diag.f90 │ │ │ └── mrci_guess.f90 │ │ ├── diag_ref │ │ │ ├── ref_diag.f90 │ │ │ ├── ref_diag_follow.f90 │ │ │ ├── ref_diag_sci.f90 │ │ │ └── ref_guess.f90 │ │ ├── eigensolvers │ │ │ ├── blockdav.f90 │ │ │ ├── full_diag.f90 │ │ │ └── gendav.f90 │ │ ├── finalise │ │ │ └── finaliseci.f90 │ │ ├── hbuild │ │ │ ├── hbuild_double.f90 │ │ │ ├── hbuild_mrci.f90 │ │ │ ├── hii.f90 │ │ │ ├── hij_disk.f90 │ │ │ ├── mrci_integrals.f90 │ │ │ └── sigma.f90 │ │ ├── init │ │ │ ├── baseconf.f90 │ │ │ ├── initci.f90 │ │ │ └── precompute_integrals.f90 │ │ ├── output_mrci │ │ │ ├── output_common.f90 │ │ │ ├── output_mrci.f90 │ │ │ └── output_pruned_mrci.f90 │ │ ├── pruning │ │ │ ├── prune.f90 │ │ │ ├── pspace.f90 │ │ │ └── qspace.f90 │ │ └── pt2 │ │ │ ├── enpt2.f90 │ │ │ ├── gvvpt2.f90 │ │ │ ├── gvvpt2_follow.f90 │ │ │ ├── gvvpt2_hamiltonian.f90 │ │ │ ├── pt2_common.f90 │ │ │ └── truncate.f90 │ │ ├── common │ │ ├── confs │ │ │ ├── conftype.f90 │ │ │ └── filter_holeconfs.f90 │ │ ├── csf2det │ │ │ ├── csf2det_mrci.f90 │ │ │ ├── det_expec.f90 │ │ │ └── det_print.f90 │ │ ├── hashtable │ │ │ └── dethash.f90 │ │ ├── include │ │ │ ├── bitglobal.f90 │ │ │ ├── bitstrings.f90 │ │ │ ├── constants.f90 │ │ │ ├── dftmrci_param.f90 │ │ │ └── setsym.f90 │ │ ├── io │ │ │ └── iomod.f90 │ │ ├── slater_condon │ │ │ └── slater_condon.f90 │ │ ├── spin_coupling │ │ │ ├── clebsch_gordan.f90 │ │ │ ├── csf.f90 │ │ │ ├── pattern_indices.f90 │ │ │ ├── pattern_indices_k0.f90 │ │ │ ├── pattern_indices_km1.f90 │ │ │ ├── pattern_indices_kp1.f90 │ │ │ ├── spin_coupling.f90 │ │ │ ├── spin_coupling_k0.f90 │ │ │ └── spin_coupling_k1.f90 │ │ └── utils │ │ │ ├── bitutils.f90 │ │ │ ├── detutils.f90 │ │ │ ├── helper.f90 │ │ │ ├── math.f90 │ │ │ ├── mrciutils.f90 │ │ │ ├── radixsort.f90 │ │ │ ├── timing.f90 │ │ │ └── utils.f90 │ │ ├── integrals │ │ ├── df.f90 │ │ ├── exact.f90 │ │ └── integrals.f90 │ │ ├── si │ │ ├── finalise │ │ │ └── finalisesi.f90 │ │ ├── init │ │ │ └── initsi.f90 │ │ ├── merge │ │ │ └── merge.f90 │ │ ├── soc │ │ │ ├── reduced_matrix.f90 │ │ │ ├── soc.f90 │ │ │ └── triplet_tdm_mrci.f90 │ │ └── transition_density │ │ │ ├── 1tdm_mrci.f90 │ │ │ ├── modified_transition_density.f90 │ │ │ └── transition_density.f90 │ │ └── wf │ │ ├── dyson_interface │ │ └── dyson_interface.f90 │ │ ├── extract │ │ └── extract.f90 │ │ ├── finalise │ │ └── finalisewf.f90 │ │ ├── init │ │ └── initwf.f90 │ │ └── overlap_interface │ │ └── overlap_interface.f90 ├── install_all └── overlap │ ├── CMakeLists.txt │ ├── install_overlap │ └── src │ ├── dets │ ├── detfuncs.f90 │ ├── detrot.f90 │ └── detsort.f90 │ ├── dyson │ ├── dyson_interface.f90 │ └── dysorb.f90 │ ├── factors │ └── factors.f90 │ ├── hashtable │ └── stringhash.f90 │ ├── hole_strings │ └── hole_strings.f90 │ ├── include │ ├── constants.f90 │ └── global.f90 │ ├── overlap │ ├── overlap_interface.f90 │ └── wfoverlap.f90 │ └── utils │ ├── timing.f90 │ └── utils.f90 ├── interaction ├── dyson.py ├── interaction.py ├── overlap.py ├── spinorbit.py └── transition.py ├── interfaces ├── bitci │ ├── bitci_init.py │ ├── bitsi_init.py │ ├── bitwf_init.py │ ├── gvvpt2.py │ ├── gvvpt2_diab.py │ ├── gvvpt2_refine.py │ ├── gvvpt2_truncate.py │ ├── mrci_1rdm.py │ ├── mrci_1tdm.py │ ├── mrci_diag.py │ ├── mrci_refine.py │ ├── mrci_soc.py │ ├── mrci_space.py │ ├── mrci_wf.py │ ├── ref_diag.py │ ├── ref_prune.py │ ├── ref_space.py │ ├── wf_dyson.py │ └── wf_overlap.py └── overlap │ ├── bdd.py │ └── overlap.py ├── io ├── chkpt.py ├── convert.py ├── gamess.py ├── moinfo.py ├── molden.py ├── output.py └── parse.py ├── methods ├── cimethod.py ├── dftmrci.py └── dftmrci2.py ├── properties └── moments.py ├── tools └── parameterize.py └── utils ├── basis.py ├── basis_sets ├── augccpcvdz.dat ├── augccpcvtz.dat └── tzvp.dat ├── constants.py ├── rydano.py └── timing.py /LICENSE: -------------------------------------------------------------------------------- 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