Procedures

ProcedureLocationProcedure TypeDescription
ab_initio_find_tau_from_refdet_conntau_main_implsSubroutine
ab_initio_find_tau_from_refdet_conntau_main_implsSubroutine
abinit_finalizeexcitation_generatorsSubroutine
abinit_gen_all_excitsexcitation_generatorsSubroutine
abinit_gen_excexcitation_generatorsSubroutine
abinit_get_pgenexcitation_generatorsFunction
abs_int4_signutil_modFunction
abs_int8_signutil_modFunction
abs_l1util_modInterface
abs_l1_cdputil_modFunction
abs_l1_csputil_modFunction
abs_l1_dputil_modFunction
abs_l1_sputil_modFunction
abs_real_signutil_modFunction
abs_signutil_modInterface
actHamiltonianguga_excitationsSubroutine
add_core_enLMat_freezeSubroutine

Absorb entries with repeated frozen orbitals into the corresponding lower-order terms.

add_core_states_currentdet_hashsemi_stoch_procsSubroutine
add_core_states_currentdetssemi_stoch_procsSubroutine
add_en2_pert_for_init_calcAnnihilationModSubroutine
add_en2_pert_for_trunc_calcAnnihilationModSubroutine
Add_ExplicitRDM_Contribrdm_explicitSubroutine
add_guga_listsguga_bitRepOpsSubroutine
add_guga_lists_rdmguga_rdmSubroutine
add_hash_table_entryhashSubroutine
add_hist_energieshistSubroutine
add_hist_excit_tofromhistSubroutine
Add_Hist_ExplicitRDM_Contribrdm_explicitSubroutine
add_hist_spawnhistSubroutine
add_ilut_listsbit_repsSubroutine
add_in_contribskp_fciqmc_proj_estSubroutine
add_in_contribs_to_energyftlm_neciSubroutine
add_indexindex_rhashSubroutine

Add an input value to the stored values, assuming we already know the offsets @param[in] index value to be stored @param[out] pos on return, the position where this value was stored

add_k_veclattice_modFunction
add_k_vec_symbollattice_modFunction
add_new_partshdf5_popsfileSubroutine
add_permutations_to_pgentc_three_body_excitgenSubroutine
add_pops_norm_contribhdf5_popsfileSubroutine
add_rdm_1_to_rdm_2rdm_data_utilsSubroutine
Add_RDM_From_IJ_Pairrdm_fillingSubroutine
Add_RDM_From_IJ_Pair_GUGAguga_rdmSubroutine
add_rdm_from_ij_pair_guga_exactguga_rdmSubroutine
Add_RDM_HFConnections_GUGAguga_rdmSubroutine
Add_RDM_HFConnections_HPHFrdm_fillingSubroutine
Add_RDM_HFConnections_Normrdm_fillingSubroutine
add_semistoch_spawnsverlet_auxSubroutine
add_semistochastic_statereal_time_auxSubroutine
add_single_trial_ht_entrytrial_ht_procsSubroutine
add_SpinProj_t_SpinProj_torb_idx_modFunction
add_state_to_spacesemi_stoch_genSubroutine
add_to_en_pert_trdm_data_utilsSubroutine
add_to_rdm_spawn_trdm_data_utilsSubroutine
add_Token_tfortran_stringsFunction
add_Token_tfortran_stringsFunction
add_trial_energy_contribsearchingSubroutine
add_trial_ht_entriestrial_ht_procsSubroutine
add_val_hel_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_hel_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int32_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int32_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int64_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int64_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_int_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_real_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_real_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_token_1Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_val_token_2Dgrowing_buffersSubroutine

@brief Append a value to the buffer, expanding the capacity if necessary.

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add_valueshared_rhashSubroutine

Add an input value to the stored values, assuming we already know the offsets @param[in] hval value to be stored @param[in] index index belonging to this value @param[out] pos on return, the position where this value was stored

ADDELECSYMsym_modSubroutine
AddExcitFromWeightSymExcit2Subroutine
AddExcitWeightSymExcit2Subroutine
AddNewHashDetload_balanceSubroutine
addNormContributionload_balanceSubroutine
addProjEContribkMatProjESubroutine
addToIntArrayutil_modSubroutine
addVeclanczos_generalSubroutine
adi_criteriumadi_initiatorsFunction
adjoint_sltcnd_0sltcnd_modFunction

Returns the adjoint for the diagonal element

adjoint_sltcnd_1sltcnd_modFunction

returns the adjoint sltcnd of the given rank: 1

adjoint_sltcnd_2sltcnd_modFunction

returns the adjoint sltcnd of the given rank: 2

adjoint_sltcnd_3sltcnd_modFunction

returns the adjoint sltcnd of the given rank: 3

adjust_decay_channelsreal_time_procsSubroutine
adjust_load_balanceload_balanceSubroutine
adjust_nRefsadi_referencesSubroutine
adjust_stepsAlphareal_time_procsSubroutine
aGetProb_1DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] iEntry index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

aGetProb_2DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] iEntry index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

aGetProb_3DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] k Index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

aimlattice_modInterface
aim_deconstructorlattice_modSubroutine
aim_lattice_constructorlattice_modFunction
all_runs_are_initiatorbit_repsFunction
all_zeroCDF_sampling_modFunction

Return if all probabilities are zero, or the set of probabilities is empty.

allocshared_rhashSubroutine

Allocate the internal (shared) memory @param[in] n_elem number of distinct values to store @param[in] htsize range of the hash function

allocindex_rhashSubroutine

Allocate the internal (shared) memory @param[in] n_elem number of distinct values to store @param[in] htsize range of the hash function

alloc_denseLMat_classSubroutine

Allocate the 6-index integrals for the dense storage @param[in] size size of the integral container to be allocated

alloc_sparseLMat_classSubroutine

Allocate memory for the sparse storage of the 6-index integrals @param[in] size number of non-zero integrals

alloc_wfcore_space_utilSubroutine
allocate_adi_cachesadi_referencesSubroutine
allocate_and_initgasci_pchb_doubles_select_particlesSubroutine
allocate_and_initgasci_pchb_doubles_mainSubroutine
allocate_and_initgasci_singles_mainSubroutine
allocate_iter_datareplica_dataSubroutine
allocate_neighborslattice_modSubroutine
allocate_siteslattice_modSubroutine
allocate_sparse_ham_rowsparse_arraysSubroutine
analyze_dataerrorsSubroutine
analyze_full_wavefunction_symanalyse_wf_symmetrySubroutine
analyze_wavefunction_symmetryanalyse_wf_symmetrySubroutine
annihilate_rdm_listrdm_data_utilsSubroutine
AnnihilateDiagPartsreal_time_procsSubroutine
AnnihilateSpawnedPartsAnnihilationModSubroutine
any_run_is_initiatorbit_repsFunction
append_extutil_modSubroutine
apply_2D_point_groupanalyse_wf_symmetryFunction
apply_basis_vectorlattice_modFunction
apply_excit_opscc_amplitudesFunction
apply_hamiltonianverlet_auxSubroutine
apply_inversionanalyse_wf_symmetryFunction
apply_inversion_wfanalyse_wf_symmetryFunction
apply_legacy_output_orderingrdm_finalisingSubroutine
apply_lower_boundpcpp_excitgenSubroutine
apply_mirroranalyse_wf_symmetryFunction
apply_mirror_wfanalyse_wf_symmetryFunction
apply_pbclattice_modFunction
apply_pbc_tiltedlattice_modSubroutine
apply_perturbationperturbationsSubroutine
apply_perturbation_arrayperturbationsSubroutine
apply_rotationanalyse_wf_symmetryFunction
apply_rotation_wfanalyse_wf_symmetryFunction
apply_symmetries_for_outputrdm_finalisingSubroutine
apply_transformationanalyse_wf_symmetrySubroutine
ApproxMemReqRotateOrbsModSubroutine
AreSameSpatialOrbSystemFunction
arr_2d_dimsutil_mod_cpts_intInterface
arr_2d_dimsutil_mod_cpts_int64Interface
arr_2d_dimsutil_mod_cpts_realInterface
arr_2d_dimsutil_mod_cpts_doubInterface
arr_2d_dimsutil_mod_cpts_logicalInterface
arr_2d_dimsutil_mod_cpts_cplxInterface
arr_2d_dimsutil_mod_cpts_cplx_doubInterface
arr_2d_dimsutil_mod_cpts_symInterface
arr_2d_dimsutil_mod_cpts_sympairprodInterface
arr_2d_dims_cplxutil_mod_cpts_cplxFunction
arr_2d_dims_cplx_doubutil_mod_cpts_cplx_doubFunction
arr_2d_dims_doubutil_mod_cpts_doubFunction
arr_2d_dims_intutil_mod_cpts_intFunction
arr_2d_dims_int64util_mod_cpts_int64Function
arr_2d_dims_logicalutil_mod_cpts_logicalFunction
arr_2d_dims_realutil_mod_cpts_realFunction
arr_2d_dims_symutil_mod_cpts_symFunction
arr_2d_dims_sympairprodutil_mod_cpts_sympairprodFunction
arr_2d_ptrutil_mod_cpts_intInterface
arr_2d_ptrutil_mod_cpts_int64Interface
arr_2d_ptrutil_mod_cpts_realInterface
arr_2d_ptrutil_mod_cpts_doubInterface
arr_2d_ptrutil_mod_cpts_logicalInterface
arr_2d_ptrutil_mod_cpts_cplxInterface
arr_2d_ptrutil_mod_cpts_cplx_doubInterface
arr_2d_ptrutil_mod_cpts_symInterface
arr_2d_ptrutil_mod_cpts_sympairprodInterface
arr_2d_ptr_cplxutil_mod_cpts_cplxFunction
arr_2d_ptr_cplx_doubutil_mod_cpts_cplx_doubFunction
arr_2d_ptr_doubutil_mod_cpts_doubFunction
arr_2d_ptr_intutil_mod_cpts_intFunction
arr_2d_ptr_int64util_mod_cpts_int64Function
arr_2d_ptr_logicalutil_mod_cpts_logicalFunction
arr_2d_ptr_realutil_mod_cpts_realFunction
arr_2d_ptr_symutil_mod_cpts_symFunction
arr_2d_ptr_sympairprodutil_mod_cpts_sympairprodFunction
arr_gtutil_mod_comparisons_intInterface
arr_gtutil_mod_comparisons_int64Interface
arr_gtutil_mod_comparisons_realInterface
arr_gtutil_mod_comparisons_doubInterface
arr_gtutil_mod_comparisons_symInterface
arr_gtutil_mod_comparisons_sppInterface
arr_gt_doubutil_mod_comparisons_doubFunction
arr_gt_intutil_mod_comparisons_intFunction
arr_gt_int64util_mod_comparisons_int64Function
arr_gt_realutil_mod_comparisons_realFunction
arr_gt_spputil_mod_comparisons_sppFunction
arr_gt_symutil_mod_comparisons_symFunction
arr_ltutil_mod_comparisons_intInterface
arr_ltutil_mod_comparisons_int64Interface
arr_ltutil_mod_comparisons_realInterface
arr_ltutil_mod_comparisons_doubInterface
arr_ltutil_mod_comparisons_symInterface
arr_ltutil_mod_comparisons_sppInterface
arr_lt_doubutil_mod_comparisons_doubFunction
arr_lt_intutil_mod_comparisons_intFunction
arr_lt_int64util_mod_comparisons_int64Function
arr_lt_realutil_mod_comparisons_realFunction
arr_lt_spputil_mod_comparisons_sppFunction
arr_lt_symutil_mod_comparisons_symFunction
aSample_1DaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

aSample_2DaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

aSample_3DaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

ASCENDING_ORDERlineup_modSubroutine
assert_validitypchb_excitgenSubroutine
assert_validitygasci_pchb_mainSubroutine
assign_dets_to_procs_buffhdf5_popsfileSubroutine
assign_elements_on_procstrial_wf_genSubroutine
assign_excitInfo_values_doubleguga_excitationsFunction
assign_excitInfo_values_exactguga_bitRepOpsFunction
assign_excitInfo_values_singleguga_excitationsFunction
assign_excitInfo_values_single_exguga_bitRepOpsFunction
assign_excits_to_proc_gugaguga_rdmSubroutine
assign_output_ilutimpurity_modelsSubroutine
assign_reference_detsfcimc_initialisationSubroutine
assign_trial_statestrial_wf_genSubroutine
assign_value_to_tautau_mainSubroutine

Assign new_tau to tau

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assign_value_to_tautau_mainSubroutine

Assign new_tau to tau

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assignment(=)SystemDataInterface
assignment(=)SymDataInterface
assignPSinglesimpurity_modelsSubroutine
associate_runcore_space_utilSubroutine
att_create_trunc_spawn_encfcimc_pointed_fnsFunction
AttachedFileReader_tinput_parser_modInterface
attempt_create_normalfcimc_pointed_fnsFunction
attempt_create_realtimereal_time_procsFunction
attempt_create_trunc_spawnfcimc_pointed_fnsFunction
attempt_detect_equil_timeerrorsSubroutine
attempt_die_normalfcimc_pointed_fnsFunction
attempt_die_precondfcimc_pointed_fnsFunction
attempt_die_realtimereal_time_procsFunction
automatic_reblocking_analysiserrorsSubroutine
autoShiftFactorFunctionfcimc_pointed_fnsFunction
average_and_comm_pert_overlapskp_fciqmc_procsSubroutine
average_determ_vectorsemi_stoch_procsSubroutine
average_kp_matriceskp_fciqmc_procsSubroutine
average_kp_matrices_wrapperkp_fciqmc_procsSubroutine
average_vectorerrorsFunction
avFFuncrdm_generalFunction
backup_initial_stateverlet_auxSubroutine
batch_run_excit_gen_testerunit_test_helpersSubroutine
bHubIndexFunctionbreathing_HubFunction
bin_search_trialsearchingSubroutine
binary_search_customutil_modFunction
binary_search_first_geutil_mod_numerical_int32Interface
binary_search_first_geutil_mod_numerical_int64Interface
binary_search_first_geutil_mod_numerical_realInterface
binary_search_first_geutil_mod_numerical_doubInterface
binary_search_first_ge_doubutil_mod_numerical_doubFunction
binary_search_first_ge_int32util_mod_numerical_int32Function
binary_search_first_ge_int64util_mod_numerical_int64Function
binary_search_first_ge_realutil_mod_numerical_realFunction
binary_search_ilututil_modFunction
binary_search_intutil_modInterface
binary_search_int_int32util_modFunction
binary_search_int_int64util_modFunction
binary_search_realutil_modFunction
BINARYSEARCHUMatCacheSubroutine
BinarySearchBinSearch_intInterface
BinarySearchBinSearch_int64Interface
BinarySearchBinSearch_doubleInterface
BinarySearchBinSearch_int_arrInterface
BinarySearchBinSearch_int64_arrInterface
BinarySearch_doubleBinSearch_doubleSubroutine
BinarySearch_intBinSearch_intSubroutine
BinarySearch_int64BinSearch_int64Subroutine
BinarySearch_int64_arrBinSearch_int64_arrSubroutine
BinarySearch_int_arrBinSearch_int_arrSubroutine
BINARYSEARCHSYMsym_modSubroutine
BinSearchListHPHFHPHFRandExcitModSubroutine
BinSearchPartssearchingSubroutine
BinSearchParts2searchingSubroutine
BinSearchParts_rdmsearchingSubroutine
bit_parent_zerobit_repsFunction
blas_matmulmatrix_utilFunction
blas_matmulmatrix_utilFunction
bool_to_strfortran_stringsFunction
bool_to_strfortran_stringsFunction
BrokenSymNOrdm_nat_orbsSubroutine
buffer_trial_ht_entriestrial_ht_procsFunction
build_full_hamiltonian_from_sparsehamiltonian_linalgSubroutine
build_initial_delta_psiverlet_auxSubroutine
cache_signsdt_amplitudesSubroutine
CacheFCIDUMPUMatCacheSubroutine
CACHEUMATELUMatCacheSubroutine
calc_1e_normsrdm_finalisingSubroutine
calc_1rdms_from_2rdmsrdm_finalisingSubroutine
calc_1rdms_from_spinfree_2rdmsrdm_finalisingSubroutine
calc_2rdm_estimates_wrapperrdm_estimatorsSubroutine
calc_all_excitationsexcit_gens_int_weightedSubroutine
calc_all_excits_guga_rdm_doublesguga_rdmSubroutine
calc_all_excits_guga_rdm_singlesguga_rdmSubroutine
calc_amp_kp_hamilkp_fciqmc_proj_estFunction
calc_approx_hamil_sparse_hphfsparse_arraysSubroutine
calc_cc_quad_normcc_amplitudesSubroutine
calc_combined_rdm_labelrdm_data_utilsSubroutine
calc_contribs_spawnkp_fciqmc_proj_estSubroutine
calc_covarianceerrorsFunction
calc_csf_iguga_bitRepOpsSubroutine
calc_determ_hamil_optfast_determ_hamilSubroutine
calc_determ_hamil_opt_hphffast_determ_hamilSubroutine
calc_determ_hamil_sparsesparse_arraysSubroutine
calc_determ_hamil_sparse_hphfsparse_arraysSubroutine
calc_determin_hamil_fullsemi_stoch_procsSubroutine
calc_double_occ_from_rdmdouble_occ_modSubroutine
calc_eigenvaluesmatrix_utilInterface
calc_eigenvaluesmatrix_utilInterface
calc_eigenvalues_cmplxmatrix_utilFunction
calc_eigenvalues_cmplxmatrix_utilFunction
calc_eigenvalues_realmatrix_utilFunction
calc_eigenvalues_realmatrix_utilFunction
calc_en_pert_energyrdm_estimatorsSubroutine
calc_ests_and_set_init_flagsreplica_estimatesSubroutine
calc_ests_simple_initiatorreplica_estimatesSubroutine
calc_explicit_1_rdm_gugaguga_rdmSubroutine
calc_explicit_2_rdm_gugaguga_rdmSubroutine
calc_final_hamil_elemftlm_neciSubroutine
calc_fullstart_alike_exguga_matrixElementsSubroutine
calc_fullstart_fullstop_alike_exguga_matrixElementsSubroutine
calc_fullstart_fullstop_mixed_exguga_matrixElementsSubroutine
calc_fullstart_mixed_exguga_matrixElementsSubroutine
calc_fullstop_alike_exguga_matrixElementsSubroutine
calc_fullstop_mixed_exguga_matrixElementsSubroutine
calc_guga_mat_wrapperguga_excitationsFunction
calc_guga_matrix_elementguga_matrixElementsSubroutine
calc_hamil_contribs_diagkp_fciqmc_proj_estSubroutine
calc_hamil_contribs_semistochkp_fciqmc_proj_estSubroutine
calc_hamil_exactkp_fciqmc_procsSubroutine
calc_hermitian_errorsrdm_estimatorsSubroutine
calc_integral_contribution_singleguga_matrixElementsSubroutine
calc_madelungSystemFunction
calc_mixed_contr_integralguga_matrixElementsSubroutine
calc_mixed_contr_pgenguga_matrixElementsSubroutine
calc_mixed_contr_symguga_matrixElementsSubroutine
calc_mixed_end_contr_approxguga_excitationsSubroutine
calc_mixed_end_contr_integralguga_matrixElementsSubroutine
calc_mixed_end_contr_pgenguga_matrixElementsSubroutine
calc_mixed_end_contr_symguga_matrixElementsSubroutine
calc_mixed_start_contr_approxguga_excitationsSubroutine
calc_mixed_start_contr_integralguga_matrixElementsSubroutine
calc_mixed_start_contr_pgenguga_matrixElementsSubroutine
calc_mixed_start_contr_symguga_matrixElementsSubroutine
calc_mixed_x2x_uegguga_excitationsSubroutine
calc_n_doublelattice_models_utilsFunction
calc_n_parallel_excitationscc_amplitudesFunction
calc_n_quadscc_amplitudesSubroutine
calc_n_triplescc_amplitudesSubroutine
calc_normreal_time_procsFunction
calc_normal_double_exguga_matrixElementsSubroutine
calc_nsites_aimlattice_modFunction
calc_nsites_aim_starlattice_modFunction
calc_nsites_chainlattice_modFunction
calc_nsites_cubelattice_modFunction
calc_nsites_hexagonallattice_modFunction
calc_nsites_kagomelattice_modFunction
calc_nsites_olelattice_modFunction
calc_nsites_rectlattice_modFunction
calc_nsites_starlattice_modFunction
calc_nsites_sujunlattice_modFunction
calc_nsites_tiltedlattice_modFunction
calc_number_of_excitationscc_amplitudesFunction
calc_off_diag_guga_ref_directguga_excitationsFunction
calc_orb_pgen_guga_pchb_doubleguga_pchb_classFunction
calc_orb_pgen_uniform_singlesguga_pchb_classFunction
calc_orbital_pgen_contr_end_pchbguga_pchb_classSubroutine
calc_orbital_pgen_contr_end_pchbguga_pchb_excitgenSubroutine
calc_orbital_pgen_contr_heisenbergtJ_modelSubroutine
calc_orbital_pgen_contr_molguga_excitationsSubroutine
calc_orbital_pgen_contr_pchbguga_pchb_classSubroutine
calc_orbital_pgen_contr_pchbguga_pchb_excitgenSubroutine
calc_orbital_pgen_contr_start_pchbguga_pchb_classSubroutine
calc_orbital_pgen_contr_start_pchbguga_pchb_excitgenSubroutine
calc_orbital_pgen_contr_uegguga_excitationsSubroutine
calc_orbital_pgen_contrib_end_defguga_excitationsSubroutine
calc_orbital_pgen_contrib_start_defguga_excitationsSubroutine
calc_overlapanalyse_wf_symmetryFunction
calc_overlap_matrixkp_fciqmc_procsSubroutine
calc_perturbation_overlapkp_fciqmc_procsSubroutine
calc_pgen_4ind_reverseexcit_gens_int_weightedFunction
calc_pgen_4ind_weightedexcit_gens_int_weightedFunction
calc_pgen_4ind_weighted2excit_gen_5Function
calc_pgen_back_spawnback_spawn_excit_genFunction
calc_pgen_back_spawn_hubbardback_spawn_excit_genFunction
calc_pgen_back_spawn_uegback_spawn_excit_genFunction
calc_pgen_back_spawn_ueg_newback_spawn_excit_genFunction
calc_pgen_doubles_pcpppcpp_excitgenFunction

Returns the probability of generating a double excitation using the pcpp excitation generator @param[in] ilutI starting determinant of the excitation in the ilut format @param[in] ex excitation as a 2-D integer array of size 2x2 @return pgen probability of picking ex as an excitation from ilutI with pcpp mode (does not account for 1.0-pSingles)

calc_pgen_Excite_1_tgasci_disconnectedFunction
calc_pgen_Excite_2_tgasci_disconnectedFunction
calc_pgen_guga_pchbguga_pchb_classFunction
calc_pgen_guga_pchbguga_pchb_excitgenFunction
calc_pgen_heisenberg_modeltJ_modelFunction
calc_pgen_k_space_hubbardk_space_hubbardFunction
calc_pgen_k_space_hubbard_park_space_hubbardFunction
calc_pgen_k_space_hubbard_transcorrk_space_hubbardFunction
calc_pgen_k_space_hubbard_triplesk_space_hubbardFunction
calc_pgen_k_space_hubbard_uniform_transcorrk_space_hubbardFunction
calc_pgen_mixed_k_space_hub_transcorrk_space_hubbardFunction
calc_pgen_mol_guga_singleguga_excitationsFunction
calc_pgen_mol_guga_single_gugaguga_excitationsFunction
calc_pgen_mol_guga_single_orbsguga_excitationsFunction
calc_pgen_pcpppcpp_excitgenFunction
calc_pgen_rs_hubbardreal_space_hubbardFunction
calc_pgen_rs_hubbard_spin_dependent_transcorrreal_space_hubbardFunction
calc_pgen_rs_hubbard_transcorrreal_space_hubbardFunction
calc_pgen_rs_hubbard_transcorr_uniformreal_space_hubbardFunction
calc_pgen_singles_pcpppcpp_excitgenFunction

Returns the probability of generating a single excitation using the pcpp excitation generator @param[in] ilutI starting determinant of the excitation in the ilut format @param[in] ex excitation as a 1-D integer array of size 2 @return pgen probability of picking ex as an excitation from ilutI with pcpp mode (does not account for pSingles)

calc_pgen_symrandexcit2GenRandSymExcitNUModSubroutine
calc_pgen_tJ_modeltJ_modelFunction
calc_pgen_tripletc_three_body_excitgenFunction
calc_pgen_triple_target_nosymtc_three_body_excitgenSubroutine

Calculates the probability of picking three orbitals with total spin ms without symmetry @param[in] ms total spin of the picked orbitals @param[inout] pgen on call, the probability of picking the electrons, on return, the total probability

calc_pgen_triple_target_symtc_three_body_excitgenSubroutine

Calculates the probability of picking three orbitals with total spin ms with symmetry @param[in] nI determinant the excitation was made from @param[in] ex the excitation matrix (2x3 array) @param[in] ms total spin of the picked orbitals @param[inout] pgen on call, the probability of picking the electrons, on return, the total probability

calc_pgen_uegueg_excit_gensFunction
calc_projefcimc_helperSubroutine
calc_projected_hamilkp_fciqmc_proj_estSubroutine
calc_projected_spinkp_fciqmc_proj_estSubroutine
calc_rdm_energyrdm_estimatorsSubroutine
calc_rdm_energy_gugaguga_rdmSubroutine
calc_rdm_proprdm_estimatorsSubroutine
calc_rdm_spinrdm_estimatorsSubroutine
calc_rdm_tracerdm_data_utilsSubroutine
calc_rdmbiasfacrdm_generalSubroutine
calc_remaining_excit_infoguga_bitRepOpsFunction
calc_replica_overlapsorthogonaliseSubroutine
calc_rho_ii_and_sum_nrdm_finalisingSubroutine
calc_s_squaredhistFunction
calc_s_squared_multihistFunction
calc_s_squared_multi_workerhistFunction
calc_s_squared_starhistFunction
calc_separate_rdm_labelsrdm_data_utilsSubroutine
calc_single_excitation_exguga_matrixElementsSubroutine
calc_single_overlap_mixed_exguga_matrixElementsSubroutine
calc_spinorb_idx_modFunction
calc_spin_raworb_idx_modFunction
calc_trial_states_directinitial_trial_statesSubroutine
calc_trial_states_lanczosinitial_trial_statesSubroutine
calc_trial_states_qmcinitial_trial_statesSubroutine
CalcAllabGenRandSymExcitNUModSubroutine
calcAllExcitationsguga_excitationsInterface
calcAllExcitations_doubleguga_excitationsSubroutine
calcAllExcitations_excitInfo_singleguga_excitationsSubroutine
calcAllExcitations_singleguga_excitationsSubroutine
CalcApproxpDoublesfcimc_initialisationSubroutine
calcB_vector_ilutguga_bitRepOpsFunction
calcB_vector_intguga_bitRepOpsFunction
calcB_vector_nIguga_bitRepOpsFunction
CalcCellSystemSubroutine
CalcCleanupCalcSubroutine
CalcConstraintsRotateOrbsModSubroutine
CALCDEDCIJhfbasis_modSubroutine
CALCDEDCIJ2hfbasis_modSubroutine
CalcDerivConstrRotateOrbsModSubroutine
calcDiagExchangeGUGA_nIguga_matrixElementsFunction
calcDiagMatEleGuga_ilutguga_matrixElementsFunction
calcDiagMatEleGuga_nIguga_matrixElementsFunction
CALCDLWDBDetCalc.F90Function
CalcDoCalcCalcSubroutine
calcDoubleExcitation_withWeightguga_excitationsSubroutine
calcDoubleL2Rguga_excitationsSubroutine
calcDoubleL2R2L_stochasticguga_excitationsSubroutine
calcDoubleL2R_stochasticguga_excitationsSubroutine
calcDoubleLoweringguga_excitationsSubroutine
calcDoubleLoweringStochasticguga_excitationsSubroutine
calcDoubleR2Lguga_excitationsSubroutine
calcDoubleR2L2R_stochasticguga_excitationsSubroutine
calcDoubleR2L_stochasticguga_excitationsSubroutine
calcDoubleRaisingguga_excitationsSubroutine
calcDoubleRaisingStochasticguga_excitationsSubroutine
CalcFOCKMatrixRotateOrbsModSubroutine
CalcFOCKMatrix_RDMrdm_nat_orbsSubroutine
CalcFockOrbEnergysltcnd_modFunction
calcFullStartFullStopAlikeguga_excitationsSubroutine
calcFullStartFullStopMixedguga_excitationsSubroutine
calcFullStartFullStopMixedStochasticguga_excitationsSubroutine
calcFullStartL2Rguga_excitationsSubroutine
calcFullStartL2R_stochasticguga_excitationsSubroutine
calcFullStartLoweringguga_excitationsSubroutine
calcFullStartLoweringStochasticguga_excitationsSubroutine
calcFullStartR2Lguga_excitationsSubroutine
calcFullStartR2L_stochasticguga_excitationsSubroutine
calcFullStartRaisingguga_excitationsSubroutine
calcFullStartRaisingStochasticguga_excitationsSubroutine
calcFullStopL2Rguga_excitationsSubroutine
calcFullStopL2R_stochasticguga_excitationsSubroutine
calcFullstopLoweringguga_excitationsSubroutine
calcFullstopLoweringStochasticguga_excitationsSubroutine
calcFullStopR2Lguga_excitationsSubroutine
calcFullStopR2L_stochasticguga_excitationsSubroutine
calcFullstopRaisingguga_excitationsSubroutine
calcFullstopRaisingStochasticguga_excitationsSubroutine
CalcHarPIIntscpmdstub_modSubroutine
CalcHashTableStatsload_balanceSubroutine
CALCHFBASIShfbasis_modSubroutine
CALCHFTMAThfbasis_modSubroutine
CALCHFUMAThfbasis_modSubroutine
CalcInitCalcSubroutine
calcLoweringSemiStartguga_excitationsSubroutine
calcLoweringSemiStartStochasticguga_excitationsSubroutine
calcLoweringSemiStopguga_excitationsSubroutine
calcLoweringSemiStopStochasticguga_excitationsSubroutine
CALCMCENDetCalc.F90Function
calcNonOverlapDoubleguga_excitationsSubroutine
CalcNonUniPGenHPHFRandExcitModSubroutine
calcOcc_vector_ilutguga_bitRepOpsFunction
calcOcc_vector_intguga_bitRepOpsFunction
CalcOccEnergiesNatOrbsModSubroutine
CalcOpenOrbsDetBitOpsSubroutine
CalcParentFlagfcimc_helperInterface
CalcParentFlag_detfcimc_helperSubroutine
CalcParentFlag_normalfcimc_helperSubroutine
CalcPGenHPHFHPHFRandExcitModSubroutine
CalcPGenLatticeGenRandSymExcitNUModSubroutine
CalcPotentialsRotateOrbsModSubroutine
calcRaisingSemiStartguga_excitationsSubroutine
calcRaisingSemiStartStochasticguga_excitationsSubroutine
calcRaisingSemiStopguga_excitationsSubroutine
calcRaisingSemiStopStochasticguga_excitationsSubroutine
CalcReadInputCalcSubroutine

An FCIMC option - MemoryFac is the factor by which space will be made available for particles sent to

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calcRemainingSwitches_excitInfo_doubleguga_matrixElementsSubroutine
calcRemainingSwitches_excitInfo_singleguga_matrixElementsSubroutine
calcRemainingSwitches_singleguga_excitationsSubroutine
calcSingleOverlapLoweringguga_excitationsSubroutine
calcSingleOverlapMixedguga_excitationsSubroutine
calcSingleOverlapMixedStochasticguga_excitationsSubroutine
calcSingleOverlapRaisingguga_excitationsSubroutine
calcStartProbguga_matrixElementsFunction
calcStayingProbguga_matrixElementsFunction
calcStepvectorguga_bitRepOpsFunction
CALCTDeterminantsFunction
CALCT2Calc.F90Function
CalcTauSystemSubroutine

!!!!!! NOT WORKING YET!!!!!!!

CALCTMATHUBhubbard_modSubroutine
calctmathubneci_intfceInterface
CalcTMATSizeOneEIntsSubroutine
CALCTMATUEGIntegrals_neci.F90Subroutine
CalcUEGMP2fcimc_initialisationSubroutine
calculate_full_hamiltonianexact_diagSubroutine
calculate_new_shift_wrapperfcimc_iter_utilsSubroutine
calculate_residualdavidson_neciSubroutine
calculate_residual_normdavidson_neciSubroutine
calculate_residual_norm_ssdavidson_semistochSubroutine
calculate_residual_ssdavidson_semistochSubroutine
calculate_sparse_ham_parsparse_arraysSubroutine
calculate_sparse_hamiltoniansparse_arraysSubroutine
calculate_sparse_hamiltonian_non_hermitiansparse_arraysSubroutine
CALCUMATHUBREALhubbard_modSubroutine
callback_lookupshared_rhashSubroutine

Generic lookup routine, using an external routine for verification DOES NOT TO THE SAME AS direct_lookup @param[in] hval hash value of the index to look up @param[out] pos on return, the matching entry @param[out] t_found on return, true if and only if index was found @param[in] verify function to check if an entry matches

can_be_intfortran_stringsFunction
can_be_intfortran_stringsFunction
can_be_realfortran_stringsFunction
can_be_realfortran_stringsFunction
canonicalizeexcitation_typesInterface

Canonicalize an excitation

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canonicalize_Excite_0_texcitation_typesFunction
canonicalize_Excite_1_texcitation_typesFunction
canonicalize_Excite_2_texcitation_typesFunction
canonicalize_Excite_3_texcitation_typesFunction
CAS_specpchb_excitgenFunction
cc_doubles_factorcc_amplitudesFunction
cc_hash_addcc_amplitudesSubroutine
cc_hash_look_upcc_amplitudesSubroutine
cc_hash_updatecc_amplitudesSubroutine
cc_quads_factorcc_amplitudesFunction
cc_singles_factorcc_amplitudesFunction
cc_triples_factorcc_amplitudesFunction
CCIndSsym_general_modInterface
CCIndS_32sym_general_modFunction
CCIndS_64sym_general_modFunction
CDF_Sampler_tCDF_sampling_modInterface
cepa_0cepa_shiftsFunction
cepa_1_doublecepa_shiftsFunction
cepa_1_singlecepa_shiftsFunction
cepa_3_doublecepa_shiftsFunction
cepa_3_singlecepa_shiftsFunction
cepa_acpfcepa_shiftsFunction
cepa_aqcccepa_shiftsFunction
cepa_shift_cccepa_shiftsFunction
cepa_shift_cisdcepa_shiftsFunction
CFF_CHCKDetCalc.F90Subroutine
ChangeRefDetPopsfileModInterface
ChangeVarssoft_exitSubroutine
ChangeVarssoft_exitSubroutine
check_attribute_paramshdf5_utilSubroutine
check_attribute_paramshdf5_utilSubroutine
check_dataset_paramshdf5_utilSubroutine
check_dataset_paramshdf5_utilSubroutine
check_deltalanczos_generalFunction
check_deltaslanczos_generalFunction
check_determ_flagsemi_stoch_procsFunction
check_electron_locationback_spawnFunction
check_electron_location_spatialback_spawnFunction
check_fillRDM_DiDjrdm_fillingSubroutine
check_k_space_hubbard_inputk_space_hubbardSubroutine
check_momentum_symk_space_hubbardFunction
check_orbital_locationback_spawnFunction
check_orbital_location_spatialback_spawnFunction
check_rdm_guga_setupguga_initSubroutine
check_read_particleshdf5_popsfileSubroutine
check_real_space_hubbard_inputreal_space_hubbardSubroutine
check_real_time_iterationreal_timeSubroutine
check_reblock_monotonic_incerrorsSubroutine
check_semistoch_flagsfcimc_helperFunction
check_sign_coherenceadi_referencesFunction
check_start_rdmfcimc_helperSubroutine
check_static_initadi_initiatorsFunction
check_symmetricmatrix_utilFunction
check_symmetricmatrix_utilFunction
check_update_growthreal_time_procsSubroutine
check_verlet_sweepverlet_auxSubroutine
check_walker_numberreal_timeSubroutine
Check_XY_orthogonalityRPA_ModSubroutine
CheckAllowedTruncSpawnfcimc_helperFunction
checkCompatibilityguga_excitationsSubroutine
checkCompatibility_singleguga_excitationsFunction
CheckforBrillouinsfcimc_initialisationSubroutine
CheckIfSingleExcitsGenRandSymExcitNUModSubroutine

Run through all labels

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checkinputReadInput_neciSubroutine
checkInputGUGAguga_initSubroutine
checkMomentumInvaliditysym_modFunction
CheckPopsParamsPopsfileModSubroutine
checkValidSpawnedListfcimc_helperFunction
choose_i128util_modInterface
choose_i128_int32util_modFunction

Return the binomail coefficient nCr(n, r)

choose_i128_int64util_modFunction

Return the binomail coefficient nCr(n, r)

choose_i64util_modInterface
choose_i64_int32util_modFunction

Return the binomail coefficient nCr(n, r)

choose_i64_int64util_modFunction

Return the binomail coefficient nCr(n, r)

clamputil_modInterface

If v compares less than lo, returns lo; otherwise if hi compares less than v, returns hi; otherwise returns v. Is also defined for lo > hi!

clamp_integer_int32util_modFunction
clamp_integer_int64util_modFunction
clamp_real_dputil_modFunction
clamp_real_sputil_modFunction
class_allowedrasFunction
class_comb_allowedrasFunction
class_count_mlsym_general_modFunction
class_count_mssym_general_modFunction
class_count_spinsym_general_modFunction
class_gen_all_excitsexc_gen_classesSubroutine

@brief This is a helper function to allow backwards compatibility.

class_gen_excexc_gen_classesSubroutine

@brief This is a helper function to allow backwards compatibility.

class_managedexc_gen_classesSubroutine
ClassCountIndsym_general_modInterface
ClassCountInd_full_32sym_general_modFunction
ClassCountInd_full_64sym_general_modFunction
ClassCountInd_orbsym_general_modFunction
ClassCountInvsym_general_modInterface
ClassCountInv_32sym_general_modSubroutine
ClassCountInv_64sym_general_modSubroutine
clean_adiadi_referencesSubroutine
clean_cont_timefcimc_initialisationSubroutine
clean_excit_gen_storeGenRandSymExcitNUModSubroutine
clean_global_det_dataglobal_det_dataSubroutine
clean_hist_excit_tofromhistSubroutine
clean_iter_datareplica_dataSubroutine
clean_load_balanceload_balanceSubroutine
clean_overlap_statesreal_time_procsSubroutine
clean_parallelpar_internalSubroutine
clean_replica_arraysreplica_dataSubroutine
clear_all_flagsbit_repsSubroutine
clear_hash_tablehashSubroutine
clear_one_rdmsrdm_data_utilsSubroutine
clear_orb_permread_fciSubroutine
clear_pops_pertreal_time_initSubroutine
clear_rdm_list_trdm_data_utilsSubroutine
clear_sampler_arrayaliasSamplingSubroutine

call the destructor on all elements of an array, then deallocate it. This is for intrinsic arrays, the sampler array class has its own deallocate routine. @param[in, out] arr array to deallocate

clear_signalsneci_signalsInterface
clear_signalsneci_signalsInterface
clearImpurityExcitGenimpurity_modelsSubroutine
clone_gdatagdata_ioSubroutine
clone_signsgdata_ioSubroutine
closeLMat_classSubroutine

Close the currently opened hdf5 file - requires a previous call to open()

closeTauContourFilereal_time_procsSubroutine
clr_flagbit_repsSubroutine
clr_flag_multibit_repsSubroutine
cmplx_gtsort_mod_intInterface
cmplx_gtsort_mod_int64Interface
cmplx_gtsort_mod_doubInterface
cmplx_gtsort_mod_symInterface
cmplx_gtsort_mod_sympairprodInterface
cmplx_gtsort_mod_cmplxInterface
cmplx_gtsort_mod_a_iInterface
cmplx_gtsort_mod_a_i64Interface
cmplx_gtsort_mod_a_i64_customInterface
cmplx_gtsort_mod_a_i_customInterface
cmplx_gtsort_mod_a_dInterface
cmplx_gtsort_mod_i_iInterface
cmplx_gtsort_mod_i_dInterface
cmplx_gtsort_mod_i_a_iInterface
cmplx_gtsort_mod_i_a_i64Interface
cmplx_gtsort_mod_i_a_dInterface
cmplx_gtsort_mod_i_a_cInterface
cmplx_gtsort_mod_d_iInterface
cmplx_gtsort_mod_d_dInterface
cmplx_gtsort_mod_d_i64Interface
cmplx_gtsort_mod_d_a_iInterface
cmplx_gtsort_mod_d_a_i64Interface
cmplx_gtsort_mod_d_a_dInterface
cmplx_gtsort_mod_sym_a_iInterface
cmplx_gtsort_mod_sym_a_i64Interface
cmplx_gtsort_mod_i64_i64Interface
cmplx_gtsort_mod_i64_dInterface
cmplx_gtsort_mod_i64_a_iInterface
cmplx_gtsort_mod_int64_arr_int64Interface
cmplx_gtsort_mod_i64_a_dInterface
cmplx_gtsort_mod_i64_a_cInterface
cmplx_gtsort_mod_i_d_dInterface
cmplx_gtsort_mod_i64_d_dInterface
cmplx_gtsort_mod_i_a_i_d_iInterface
cmplx_gtsort_mod_i64_a_i64_d_i64Interface
cmplx_gtsort_mod_i_a_i64_d_iInterface
cmplx_gtsort_mod_i64_a_i_d_i64Interface
cmplx_gtsort_mod_a_i_a_iInterface
cmplx_gtsort_mod_a_i_a_i_customInterface
cmplx_gtsort_mod_a_i_a_dInterface
cmplx_gtsort_mod_a_i_iInterface
cmplx_gtsort_mod_a_i_dInterface
cmplx_gtsort_mod_a_i64_a_i64Interface
cmplx_gtsort_mod_a_i64_a_i64_customInterface
cmplx_gtsort_mod_a_i64_a_dInterface
cmplx_gtsort_mod_a_i64_a_d_customInterface
cmplx_gtsort_mod_a_i64_iInterface
cmplx_gtsort_mod_a_i64_i64Interface
cmplx_gtsort_mod_a_i64_dInterface
cmplx_gtsort_mod_a_d_dInterface
cmplx_gtsort_mod_a_d_iInterface
cmplx_gtsort_mod_a_d_a_dInterface
cmplx_gtsort_mod_a_d_a_iInterface
cmplx_gtsort_mod_a_d_a_i64Interface
cmplx_gtsort_mod_a_i_i_dInterface
cmplx_gtsort_mod_a_i_i64_dInterface
cmplx_gtsort_mod_a_i64_i_dInterface
cmplx_gtsort_mod_a_i64_d_dInterface
cmplx_gtsort_mod_a_i64_i64_dInterface
cmplx_gtsort_mod_i_a_i64_lInterface
cmplx_gtsort_mod_i64_a_i64_lInterface
cmplx_gtsort_mod_i_a_i_dInterface
cmplx_gtsort_mod_i64_a_i_dInterface
cmplx_gtsort_mod_i_a_i64_dInterface
cmplx_gtsort_mod_i64_a_i64_dInterface
cmplx_gtsort_mod_d_d_dInterface
cmplx_gtsort_mod_d_a_d_iInterface
cmplx_gtsort_mod_d_a_d_i64Interface
cmplx_gtsort_mod_c_c_cInterface
cmplx_gtsort_mod_i_i_i64_iInterface
cmplx_gtsort_mod_d_d_d_iInterface
cmplx_gtsort_mod_d_d_d_i64Interface
cmplx_gtsort_mod_i64_i_i_iInterface
cmplx_gtsort_mod_a_i64_i_d_iInterface
cmplx_gtsort_mod_a_i64_i64_d_i64Interface
cmplx_gtsort_mod_a_i_i_d_iInterface
cmplx_gtsort_mod_a_i_i64_d_i64Interface
cmplx_gtsort_mod_i64_i64_i_i_iInterface
cmplx_gt_a_dsort_mod_a_dFunction
cmplx_gt_a_d_a_dsort_mod_a_d_a_dFunction
cmplx_gt_a_d_a_isort_mod_a_d_a_iFunction
cmplx_gt_a_d_a_i64sort_mod_a_d_a_i64Function
cmplx_gt_a_d_dsort_mod_a_d_dFunction
cmplx_gt_a_d_isort_mod_a_d_iFunction
cmplx_gt_a_isort_mod_a_iFunction
cmplx_gt_a_i64sort_mod_a_i64Function
cmplx_gt_a_i64_a_dsort_mod_a_i64_a_dFunction
cmplx_gt_a_i64_a_d_customsort_mod_a_i64_a_d_customFunction
cmplx_gt_a_i64_a_i64sort_mod_a_i64_a_i64Function
cmplx_gt_a_i64_a_i64_customsort_mod_a_i64_a_i64_customFunction
cmplx_gt_a_i64_customsort_mod_a_i64_customFunction
cmplx_gt_a_i64_dsort_mod_a_i64_dFunction
cmplx_gt_a_i64_d_dsort_mod_a_i64_d_dFunction
cmplx_gt_a_i64_isort_mod_a_i64_iFunction
cmplx_gt_a_i64_i64sort_mod_a_i64_i64Function
cmplx_gt_a_i64_i64_dsort_mod_a_i64_i64_dFunction
cmplx_gt_a_i64_i64_d_i64sort_mod_a_i64_i64_d_i64Function
cmplx_gt_a_i64_i_dsort_mod_a_i64_i_dFunction
cmplx_gt_a_i64_i_d_isort_mod_a_i64_i_d_iFunction
cmplx_gt_a_i_a_dsort_mod_a_i_a_dFunction
cmplx_gt_a_i_a_isort_mod_a_i_a_iFunction
cmplx_gt_a_i_a_i_customsort_mod_a_i_a_i_customFunction
cmplx_gt_a_i_customsort_mod_a_i_customFunction
cmplx_gt_a_i_dsort_mod_a_i_dFunction
cmplx_gt_a_i_isort_mod_a_i_iFunction
cmplx_gt_a_i_i64_dsort_mod_a_i_i64_dFunction
cmplx_gt_a_i_i64_d_i64sort_mod_a_i_i64_d_i64Function
cmplx_gt_a_i_i_dsort_mod_a_i_i_dFunction
cmplx_gt_a_i_i_d_isort_mod_a_i_i_d_iFunction
cmplx_gt_c_c_csort_mod_c_c_cFunction
cmplx_gt_cmplxsort_mod_cmplxFunction
cmplx_gt_d_a_dsort_mod_d_a_dFunction
cmplx_gt_d_a_d_isort_mod_d_a_d_iFunction
cmplx_gt_d_a_d_i64sort_mod_d_a_d_i64Function
cmplx_gt_d_a_isort_mod_d_a_iFunction
cmplx_gt_d_a_i64sort_mod_d_a_i64Function
cmplx_gt_d_dsort_mod_d_dFunction
cmplx_gt_d_d_dsort_mod_d_d_dFunction
cmplx_gt_d_d_d_isort_mod_d_d_d_iFunction
cmplx_gt_d_d_d_i64sort_mod_d_d_d_i64Function
cmplx_gt_d_isort_mod_d_iFunction
cmplx_gt_d_i64sort_mod_d_i64Function
cmplx_gt_doubsort_mod_doubFunction
cmplx_gt_i64_a_csort_mod_i64_a_cFunction
cmplx_gt_i64_a_dsort_mod_i64_a_dFunction
cmplx_gt_i64_a_isort_mod_i64_a_iFunction
cmplx_gt_i64_a_i64_dsort_mod_i64_a_i64_dFunction
cmplx_gt_i64_a_i64_d_i64sort_mod_i64_a_i64_d_i64Function
cmplx_gt_i64_a_i64_lsort_mod_i64_a_i64_lFunction
cmplx_gt_i64_a_i_dsort_mod_i64_a_i_dFunction
cmplx_gt_i64_a_i_d_i64sort_mod_i64_a_i_d_i64Function
cmplx_gt_i64_dsort_mod_i64_dFunction
cmplx_gt_i64_d_dsort_mod_i64_d_dFunction
cmplx_gt_i64_i64sort_mod_i64_i64Function
cmplx_gt_i64_i64_i_i_isort_mod_i64_i64_i_i_iFunction
cmplx_gt_i64_i_i_isort_mod_i64_i_i_iFunction
cmplx_gt_i_a_csort_mod_i_a_cFunction
cmplx_gt_i_a_dsort_mod_i_a_dFunction
cmplx_gt_i_a_isort_mod_i_a_iFunction
cmplx_gt_i_a_i64sort_mod_i_a_i64Function
cmplx_gt_i_a_i64_dsort_mod_i_a_i64_dFunction
cmplx_gt_i_a_i64_d_isort_mod_i_a_i64_d_iFunction
cmplx_gt_i_a_i64_lsort_mod_i_a_i64_lFunction
cmplx_gt_i_a_i_dsort_mod_i_a_i_dFunction
cmplx_gt_i_a_i_d_isort_mod_i_a_i_d_iFunction
cmplx_gt_i_dsort_mod_i_dFunction
cmplx_gt_i_d_dsort_mod_i_d_dFunction
cmplx_gt_i_isort_mod_i_iFunction
cmplx_gt_i_i_i64_isort_mod_i_i_i64_iFunction
cmplx_gt_intsort_mod_intFunction
cmplx_gt_int64sort_mod_int64Function
cmplx_gt_int64_arr_int64sort_mod_int64_arr_int64Function
cmplx_gt_symsort_mod_symFunction
cmplx_gt_sym_a_isort_mod_sym_a_iFunction
cmplx_gt_sym_a_i64sort_mod_sym_a_i64Function
cmplx_gt_sympairprodsort_mod_sympairprodFunction
cmplx_ltsort_mod_intInterface
cmplx_ltsort_mod_int64Interface
cmplx_ltsort_mod_doubInterface
cmplx_ltsort_mod_symInterface
cmplx_ltsort_mod_sympairprodInterface
cmplx_ltsort_mod_cmplxInterface
cmplx_ltsort_mod_a_iInterface
cmplx_ltsort_mod_a_i64Interface
cmplx_ltsort_mod_a_i64_customInterface
cmplx_ltsort_mod_a_i_customInterface
cmplx_ltsort_mod_a_dInterface
cmplx_ltsort_mod_i_iInterface
cmplx_ltsort_mod_i_dInterface
cmplx_ltsort_mod_i_a_iInterface
cmplx_ltsort_mod_i_a_i64Interface
cmplx_ltsort_mod_i_a_dInterface
cmplx_ltsort_mod_i_a_cInterface
cmplx_ltsort_mod_d_iInterface
cmplx_ltsort_mod_d_dInterface
cmplx_ltsort_mod_d_i64Interface
cmplx_ltsort_mod_d_a_iInterface
cmplx_ltsort_mod_d_a_i64Interface
cmplx_ltsort_mod_d_a_dInterface
cmplx_ltsort_mod_sym_a_iInterface
cmplx_ltsort_mod_sym_a_i64Interface
cmplx_ltsort_mod_i64_i64Interface
cmplx_ltsort_mod_i64_dInterface
cmplx_ltsort_mod_i64_a_iInterface
cmplx_ltsort_mod_int64_arr_int64Interface
cmplx_ltsort_mod_i64_a_dInterface
cmplx_ltsort_mod_i64_a_cInterface
cmplx_ltsort_mod_i_d_dInterface
cmplx_ltsort_mod_i64_d_dInterface
cmplx_ltsort_mod_i_a_i_d_iInterface
cmplx_ltsort_mod_i64_a_i64_d_i64Interface
cmplx_ltsort_mod_i_a_i64_d_iInterface
cmplx_ltsort_mod_i64_a_i_d_i64Interface
cmplx_ltsort_mod_a_i_a_iInterface
cmplx_ltsort_mod_a_i_a_i_customInterface
cmplx_ltsort_mod_a_i_a_dInterface
cmplx_ltsort_mod_a_i_iInterface
cmplx_ltsort_mod_a_i_dInterface
cmplx_ltsort_mod_a_i64_a_i64Interface
cmplx_ltsort_mod_a_i64_a_i64_customInterface
cmplx_ltsort_mod_a_i64_a_dInterface
cmplx_ltsort_mod_a_i64_a_d_customInterface
cmplx_ltsort_mod_a_i64_iInterface
cmplx_ltsort_mod_a_i64_i64Interface
cmplx_ltsort_mod_a_i64_dInterface
cmplx_ltsort_mod_a_d_dInterface
cmplx_ltsort_mod_a_d_iInterface
cmplx_ltsort_mod_a_d_a_dInterface
cmplx_ltsort_mod_a_d_a_iInterface
cmplx_ltsort_mod_a_d_a_i64Interface
cmplx_ltsort_mod_a_i_i_dInterface
cmplx_ltsort_mod_a_i_i64_dInterface
cmplx_ltsort_mod_a_i64_i_dInterface
cmplx_ltsort_mod_a_i64_d_dInterface
cmplx_ltsort_mod_a_i64_i64_dInterface
cmplx_ltsort_mod_i_a_i64_lInterface
cmplx_ltsort_mod_i64_a_i64_lInterface
cmplx_ltsort_mod_i_a_i_dInterface
cmplx_ltsort_mod_i64_a_i_dInterface
cmplx_ltsort_mod_i_a_i64_dInterface
cmplx_ltsort_mod_i64_a_i64_dInterface
cmplx_ltsort_mod_d_d_dInterface
cmplx_ltsort_mod_d_a_d_iInterface
cmplx_ltsort_mod_d_a_d_i64Interface
cmplx_ltsort_mod_c_c_cInterface
cmplx_ltsort_mod_i_i_i64_iInterface
cmplx_ltsort_mod_d_d_d_iInterface
cmplx_ltsort_mod_d_d_d_i64Interface
cmplx_ltsort_mod_i64_i_i_iInterface
cmplx_ltsort_mod_a_i64_i_d_iInterface
cmplx_ltsort_mod_a_i64_i64_d_i64Interface
cmplx_ltsort_mod_a_i_i_d_iInterface
cmplx_ltsort_mod_a_i_i64_d_i64Interface
cmplx_ltsort_mod_i64_i64_i_i_iInterface
cmplx_lt_a_dsort_mod_a_dFunction
cmplx_lt_a_d_a_dsort_mod_a_d_a_dFunction
cmplx_lt_a_d_a_isort_mod_a_d_a_iFunction
cmplx_lt_a_d_a_i64sort_mod_a_d_a_i64Function
cmplx_lt_a_d_dsort_mod_a_d_dFunction
cmplx_lt_a_d_isort_mod_a_d_iFunction
cmplx_lt_a_isort_mod_a_iFunction
cmplx_lt_a_i64sort_mod_a_i64Function
cmplx_lt_a_i64_a_dsort_mod_a_i64_a_dFunction
cmplx_lt_a_i64_a_d_customsort_mod_a_i64_a_d_customFunction
cmplx_lt_a_i64_a_i64sort_mod_a_i64_a_i64Function
cmplx_lt_a_i64_a_i64_customsort_mod_a_i64_a_i64_customFunction
cmplx_lt_a_i64_customsort_mod_a_i64_customFunction
cmplx_lt_a_i64_dsort_mod_a_i64_dFunction
cmplx_lt_a_i64_d_dsort_mod_a_i64_d_dFunction
cmplx_lt_a_i64_isort_mod_a_i64_iFunction
cmplx_lt_a_i64_i64sort_mod_a_i64_i64Function
cmplx_lt_a_i64_i64_dsort_mod_a_i64_i64_dFunction
cmplx_lt_a_i64_i64_d_i64sort_mod_a_i64_i64_d_i64Function
cmplx_lt_a_i64_i_dsort_mod_a_i64_i_dFunction
cmplx_lt_a_i64_i_d_isort_mod_a_i64_i_d_iFunction
cmplx_lt_a_i_a_dsort_mod_a_i_a_dFunction
cmplx_lt_a_i_a_isort_mod_a_i_a_iFunction
cmplx_lt_a_i_a_i_customsort_mod_a_i_a_i_customFunction
cmplx_lt_a_i_customsort_mod_a_i_customFunction
cmplx_lt_a_i_dsort_mod_a_i_dFunction
cmplx_lt_a_i_isort_mod_a_i_iFunction
cmplx_lt_a_i_i64_dsort_mod_a_i_i64_dFunction
cmplx_lt_a_i_i64_d_i64sort_mod_a_i_i64_d_i64Function
cmplx_lt_a_i_i_dsort_mod_a_i_i_dFunction
cmplx_lt_a_i_i_d_isort_mod_a_i_i_d_iFunction
cmplx_lt_c_c_csort_mod_c_c_cFunction
cmplx_lt_cmplxsort_mod_cmplxFunction
cmplx_lt_d_a_dsort_mod_d_a_dFunction
cmplx_lt_d_a_d_isort_mod_d_a_d_iFunction
cmplx_lt_d_a_d_i64sort_mod_d_a_d_i64Function
cmplx_lt_d_a_isort_mod_d_a_iFunction
cmplx_lt_d_a_i64sort_mod_d_a_i64Function
cmplx_lt_d_dsort_mod_d_dFunction
cmplx_lt_d_d_dsort_mod_d_d_dFunction
cmplx_lt_d_d_d_isort_mod_d_d_d_iFunction
cmplx_lt_d_d_d_i64sort_mod_d_d_d_i64Function
cmplx_lt_d_isort_mod_d_iFunction
cmplx_lt_d_i64sort_mod_d_i64Function
cmplx_lt_doubsort_mod_doubFunction
cmplx_lt_i64_a_csort_mod_i64_a_cFunction
cmplx_lt_i64_a_dsort_mod_i64_a_dFunction
cmplx_lt_i64_a_isort_mod_i64_a_iFunction
cmplx_lt_i64_a_i64_dsort_mod_i64_a_i64_dFunction
cmplx_lt_i64_a_i64_d_i64sort_mod_i64_a_i64_d_i64Function
cmplx_lt_i64_a_i64_lsort_mod_i64_a_i64_lFunction
cmplx_lt_i64_a_i_dsort_mod_i64_a_i_dFunction
cmplx_lt_i64_a_i_d_i64sort_mod_i64_a_i_d_i64Function
cmplx_lt_i64_dsort_mod_i64_dFunction
cmplx_lt_i64_d_dsort_mod_i64_d_dFunction
cmplx_lt_i64_i64sort_mod_i64_i64Function
cmplx_lt_i64_i64_i_i_isort_mod_i64_i64_i_i_iFunction
cmplx_lt_i64_i_i_isort_mod_i64_i_i_iFunction
cmplx_lt_i_a_csort_mod_i_a_cFunction
cmplx_lt_i_a_dsort_mod_i_a_dFunction
cmplx_lt_i_a_isort_mod_i_a_iFunction
cmplx_lt_i_a_i64sort_mod_i_a_i64Function
cmplx_lt_i_a_i64_dsort_mod_i_a_i64_dFunction
cmplx_lt_i_a_i64_d_isort_mod_i_a_i64_d_iFunction
cmplx_lt_i_a_i64_lsort_mod_i_a_i64_lFunction
cmplx_lt_i_a_i_dsort_mod_i_a_i_dFunction
cmplx_lt_i_a_i_d_isort_mod_i_a_i_d_iFunction
cmplx_lt_i_dsort_mod_i_dFunction
cmplx_lt_i_d_dsort_mod_i_d_dFunction
cmplx_lt_i_isort_mod_i_iFunction
cmplx_lt_i_i_i64_isort_mod_i_i_i64_iFunction
cmplx_lt_intsort_mod_intFunction
cmplx_lt_int64sort_mod_int64Function
cmplx_lt_int64_arr_int64sort_mod_int64_arr_int64Function
cmplx_lt_symsort_mod_symFunction
cmplx_lt_sym_a_isort_mod_sym_a_iFunction
cmplx_lt_sym_a_i64sort_mod_sym_a_i64Function
cmplx_lt_sympairprodsort_mod_sympairprodFunction
collate_iter_datafcimc_iter_utilsSubroutine
combine_spin_basislattice_models_utilsFunction
combine_x0_x1guga_rdmFunction
communicate_and_merge_spawnsAnnihilationModSubroutine
communicate_cc_ampscc_amplitudesSubroutine
communicate_estimatesfcimc_iter_utilsSubroutine
communicate_kp_matriceskp_fciqmc_procsSubroutine
communicate_rdm_spawn_trdm_data_utilsSubroutine
communicate_rdm_spawn_t_wrapperrdm_data_utilsSubroutine
communicate_read_walkers_buffhdf5_popsfileFunction
communicate_threshold_based_SIsadi_referencesSubroutine
compare_statesanalyse_wf_symmetrySubroutine
complement_integer_int32sets_modFunction
complement_integer_int64sets_modFunction

Return A / B Assume: 1. A and B are sorted. The result will be sorted.

ComposeAbelianSymsym_modFunction
composition_from_idxgasci_supergroup_indexFunction

Return the composition for a given composition index

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composition_idxgasci_supergroup_indexFunction

Return the composition index for a given composition.

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CompressSpawnedListAnnihilationModSubroutine
CompressSpawnedList_simpleAnnihilationModSubroutine
compute_residual_normlanczos_generalFunction
compute_ritz_vectorslanczos_generalSubroutine
conjgtbasic_float_mathInterface
conjgt_complex_dpbasic_float_mathFunction
conjgt_complex_spbasic_float_mathFunction
conjgt_real_dpbasic_float_mathFunction
conjgt_real_spbasic_float_mathFunction
conjugate_rdm_indguga_rdmInterface
conjugate_rdm_ind_scalarguga_rdmFunction
conjugate_rdm_ind_vecguga_rdmFunction
constrained_get_prob_1DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

constrained_get_prob_2DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

constrained_get_prob_3DaliasSamplingFunction

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] k Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

constrained_getProbaliasSamplingFunction

Returns the probability to draw tgt from this sampler @param[in] tgt the number for which we request the probability of sampling @param[in] constraint pick only elements from constraint (has to be a set, i.e. unique and ordered) @param[out] prob the probability of picking tgt from constraint the probability of drawing anything from an empty sampler is 0

constrained_sample_1D_fastaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_1D_nIaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_2D_fastaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_2D_nIaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_3D_fastaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_3D_nIaliasSamplingSubroutine

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

constrained_sample_fastaliasSamplingSubroutine

draw a random element from 1:size(this%probs) with the probabilities listed in prob @param[in] constraint pick only elements from constraint @param[out] tgt on return, this is a random number in the sampling range of this @param[out] pos the position of tgt in contain @param[out] prob on return, the probability of picking tgt from constraint

constrained_sample_nIaliasSamplingSubroutine

draw a random element from 1:size(this%probs) with the probabilities listed in prob @param[in] constraint pick only elements from constraint @param[out] tgt on return, this is a random number in the sampling range of this @param[out] pos the position of tgt in contain @param[out] prob on return, the probability of picking tgt from constraint

construct_AttachedFileReader_tinput_parser_modFunction

Construct an AttachedFileReader_t

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construct_basisfnSystemDataFunction
construct_CDF_sampler_tCDF_sampling_modFunction

Construct a CDF sampler from given weights.

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construct_CDF_sampler_with_total_tCDF_sampling_modFunction

Construct a CDF sampler from given weights.

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construct_class_countsGenRandSymExcitNUModSubroutine
construct_class_countssymrandexcit3Subroutine
construct_CSF_Info_tguga_bitRepOpsFunction
construct_CumulGASSpec_tgasciFunction

Constructor of CumulGASSpec_t

construct_FlexibleGASSpec_tgasciFunction

Constructor of FlexibleGASSpec_t

construct_GAS_disc_ExcGenerator_tgasci_disconnectedFunction
construct_GAS_doubles_heat_bath_ExcGen_tgasci_on_the_fly_heat_bathFunction
construct_GAS_heat_bath_ExcGenerator_tgasci_on_the_fly_heat_bathFunction
construct_GAS_RandomFciDumpWriter_tunit_test_helper_excitgenFunction
construct_GAS_singles_heat_bath_ExcGen_tgasci_on_the_fly_heat_bathFunction
construct_gs_transform_matrixkp_fciqmc_procsSubroutine
construct_ijab_onevasp_neci_interfaceSubroutine
construct_LocalGASSpec_tgasciFunction

Constructor of LocalGASSpec_t

construct_ManagingFileReader_tinput_parser_modFunction

Construct a ManagingFileReader_t

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construct_matrix_representationanalyse_wf_symmetryFunction
construct_RandomFciDumpWriter_tunit_test_helper_excitgenFunction
construct_SuperGroupIndexer_tgasci_supergroup_indexFunction
constructBathimpurity_modelsSubroutine
constructConnectionsimpurity_modelsSubroutine
construction_from_array_SpinOrbIdx_torb_idx_modFunction
constShiftFactorFunctionfcimc_pointed_fnsFunction
cont_time_gen_excitcont_time_ratesSubroutine
cont_time_gen_excit_fullcont_time_ratesSubroutine
containsfortran_stringsFunction
containsfortran_stringsFunction
contains_confgasciFunction

Query wether a determinant or CSF is contained in the GAS space.

contains_ilutgasciFunction

Query wether a determinant in bitmask format is contained in the GAS space.

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contract_1_rdm_indguga_bitRepOpsFunction
contract_2_rdm_indguga_bitRepOpsFunction
contract_molcas_1_rdm_indexguga_rdmFunction
contract_molcas_2_rdm_indexguga_rdmFunction
convert_guga_to_niguga_bitRepOpsFunction
convert_ilut_toGUGAguga_bitRepOpsSubroutine
convert_ilut_toNECIguga_bitRepOpsSubroutine
copy_core_dets_to_spawnedpartssemi_stoch_procsSubroutine
CopyAcrossUMATRotateOrbsModSubroutine
core_space_possemi_stoch_procsFunction

Check where an ilut is in the core space @param[in] ilut ilut we want to check @param[in] nI determinant corresponding to this ilut. Redundant, but is passed for performance reasons (decoding is expensive and we likely already know nI at this point) @return pos position of ilut in the core space, 0 if ilut is not in the core space

core_space_weightsemi_stoch_procsFunction

Weight function for picking the most populated states. Trivial in single run mode, but multiple options exist in mneci

correct_hdiag_hphfhdiag_from_excitSubroutine
count_alpha_orbs_ijguga_bitRepOpsFunction
count_beta_orbs_ijguga_bitRepOpsFunction
count_charfortran_stringsFunction

@brief Count the occurence of a character in a string.

count_charfortran_stringsFunction

@brief Count the occurence of a character in a string.

count_conflictsLMat_classSubroutine

Loop through a chunk of indices and count the number of hash conflicts. This is required for setting up the hash table @param[in] indices chunk combined 6-index values for the 6-index integrals

count_double_orbsdouble_occ_modFunction
count_frozen_indsLMat_freezeFunction

Count how many frozen indices there are, determine if the entry has to be added to a lower-order term and if yes, which one. @param[in] indices array of size 6 with the orbital indices of the entry @return level indicates to which lower order term this entry has to be added and therefore, which subroutine has to be called in the following 0 - none 1 - one frozen index pair -> two-body term 2 - two frozen index pairs -> one-body term 3 - three frozen index pairs -> diagonal term

count_holes_in_currentDetsreal_time_procsFunction
count_indexindex_rhashSubroutine

Log the occurence of this index in the set of indices to be stored Does not add it, only updates the offsets @param[in] index index value to be logged

count_open_orbsDetBitOpsFunction
count_open_orbs_ijguga_bitRepOpsFunction
count_orb_pairssymrandexcit3Function
count_per_GASgasciFunction

Count the particles per GAS space. i.e. return the supergroup.

count_set_bitsDetBitOpsFunction
count_trialtrial_ht_procsSubroutine
count_trial_this_proctrial_ht_procsSubroutine
count_valueshared_rhashSubroutine

Log the occurence of this hash value in the set of values to be stored Does not add it, only updates the offsets @param[in] hval hash value to be logged

CountBitsDetBitOpsInterface
CountBits_elementalDetBitOpsFunction
CountExcitations3SymExcit3Subroutine
CountExcitations4SymExcit4Subroutine
CPMDANTISYMINTELcpmdstub_modSubroutine
CPMDBASISINITcpmdinit_modSubroutine
CPMDGETOCCcpmdstub_modSubroutine
CPMDINIT2INDINTcpmdinit_modSubroutine
CPMDSYSTEMINITcpmdinit_modSubroutine
create_ab_list_hubbardk_space_hubbardSubroutine
create_ab_list_par_hubbardk_space_hubbardSubroutine
create_ab_list_uaueg_excit_gensSubroutine
create_ab_list_uegueg_excit_gensSubroutine
create_all_detslattice_models_utilsFunction
create_all_open_shell_detslattice_models_utilsFunction
create_all_rdm_contribsguga_rdmSubroutine
create_all_spin_flipsunit_test_helpersFunction
create_avail_neighbors_listreal_space_hubbardSubroutine
create_bc_list_hubbardk_space_hubbardSubroutine
create_crude_doubleguga_crude_approx_modSubroutine
create_crude_guga_doubleguga_crude_approx_modSubroutine
create_crude_guga_singleguga_crude_approx_modSubroutine
create_crude_singleguga_crude_approx_modSubroutine
create_cum_list_heisenbergtJ_modelSubroutine
create_cum_list_rs_hubbardreal_space_hubbardSubroutine
create_cum_list_rs_hubbard_transcorr_doublereal_space_hubbardSubroutine
create_cum_list_rs_hubbard_transcorr_singlereal_space_hubbardSubroutine
create_cum_list_tJ_modeltJ_modelSubroutine
create_diagonal_as_spawnreal_time_procsSubroutine
create_diagonal_with_hashtableverlet_auxSubroutine
create_direct_ci_arraysdirect_ciSubroutine
create_elec_mappcpp_excitgenFunction
create_excit_det2symrandexcit3Subroutine
create_excitationexcitation_typesFunction

Create an excitation from an excitation matrix and excitation level IC

create_full_pooltc_three_body_excitgenSubroutine
create_ham_diag_direct_cidirect_ciSubroutine
create_hamiltonian_gugaguga_excitationsFunction
create_hamiltonian_oldunit_test_helpersFunction
create_heisenberg_fock_spacelattice_models_utilsFunction
create_heisenberg_fock_space_gugalattice_models_utilsFunction
create_hilbert_spaceunit_test_helpersSubroutine
create_hilbert_space_kspacelattice_models_utilsSubroutine
create_hilbert_space_realspacelattice_models_utilsSubroutine
create_init_excited_statekp_fciqmc_initSubroutine
create_initial_configkp_fciqmc_initSubroutine
create_lattice_hamil_ilutunit_test_helpersFunction
create_lattice_hamil_nIunit_test_helpersFunction
create_neel_statelattice_models_utilsFunction
create_neel_state_chainlattice_models_utilsFunction
create_one_spin_basislattice_models_utilsFunction
create_overlap_pert_veckp_fciqmc_initSubroutine
create_particlefcimc_helperSubroutine
create_particle_kp_estimateskp_fciqmc_proj_estSubroutine
create_particle_with_hash_tablefcimc_helperSubroutine
create_perturbed_groundreal_time_procsSubroutine
create_perturbed_refreal_time_procsSubroutine
create_rand_det_no_symhilbert_space_sizeSubroutine
create_rand_heisenberg_dethilbert_space_sizeSubroutine
create_random_spin_orbsguga_crude_approx_modSubroutine
create_sparse_ham_from_coresemi_stoch_procsSubroutine
create_spin_dependent_hoppingunit_test_helpersFunction
create_spinfree_2rdmrdm_finalisingSubroutine
create_sym_pooltc_three_body_excitgenSubroutine

create a pool of unoccupied orbitals with a given symmetry @param[in] nI determinant to excite from @param[in] tgt array of size 3, contains the already picked target orbitals @param[in] ms spin of the pool. ms>0 is alpha, ms<0 beta @param[out] pool on return, a list of the available orbitals to excite to @param[in] nPicked number of already picked target orbitals @param[in] tgt_sym symmetry of the pool @param[in] cc_unocc array containing the number of unoccupied orbitals per irrep

create_trial_hashtablestrial_wf_genSubroutine
CreateDoubExcitGenRandSymExcitNUModSubroutine
CreateDoubExcitBiasedGenRandSymExcitNUModSubroutine
CreateDoubExcitLatticeGenRandSymExcitNUModSubroutine
CreateExcitLatticeGenRandSymExcitNUModSubroutine
CreateInvBRRUMatCacheSubroutine
CreateInvBRR2UMatCacheSubroutine
CreateRandomExcitLevDethilbert_space_sizeSubroutine
CreateRandomExcitLevDetUnbiashilbert_space_sizeSubroutine
CreateSingleExcitGenRandSymExcitNUModSubroutine
CreateSingleExcitBiasedGenRandSymExcitNUModSubroutine
createSingleStartguga_excitationsSubroutine
CreateSpinInvBRRfcimc_initialisationSubroutine
createStochasticExcitation_doubleguga_mainSubroutine
createStochasticExcitation_singleguga_mainSubroutine
createStochasticStart_singleguga_excitationsSubroutine
CSF_Info_tguga_bitRepOpsInterface
csf_purifyguga_bitRepOpsFunction
csf_to_sds_ilutguga_excitationsSubroutine
csf_vector_to_sdsguga_excitationsSubroutine
cumsumutil_modInterface
cumsum_complex_dputil_modFunction
cumsum_complex_sputil_modFunction
cumsum_integer_int32util_modFunction
cumsum_integer_int64util_modFunction
cumsum_real_dputil_modFunction
cumsum_real_sputil_modFunction
Cumul_contains_supergroupgasciFunction

Query wether a supergroup is contained in the GAS space.

Cumul_get_possible_spacesgasciFunction
Cumul_is_validgasciFunction

Check if the GAS specification is valid

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Cumul_write_togasciSubroutine

Write a string representation of this GAS specification to iunit

CumulGASSpec_tgasciInterface
custom_findlocutil_modInterface
custom_findloc_complex_dputil_modFunction
custom_findloc_complex_sputil_modFunction
custom_findloc_integer_int32util_modFunction

Custom implementation of the findloc intrinsic (with somewhat reduced functionality) as it requires fortran2008 support and is thus not available for some relevant compilers

custom_findloc_integer_int64util_modFunction
custom_findloc_logical_util_modFunction
custom_findloc_real_dputil_modFunction
custom_findloc_real_sputil_modFunction
CYCLIC_REORDERlineup_modSubroutine
d_invRPA_ModSubroutine
dampLMatelLMat_auxSubroutine
davidson_direct_ci_enddavidson_neciSubroutine
davidson_direct_ci_initdavidson_neciFunction
deallocshared_rhashSubroutine

Deallocate all arrays associated with this hash table object

dealloccore_space_utilSubroutine
deallocindex_rhashSubroutine

Deallocate all arrays associated with this hash table object

dealloc_denseLMat_classSubroutine

Deallocate the 6-index integrals (dense)

dealloc_en_pert_trdm_data_utilsSubroutine
dealloc_global_rdm_datardm_generalSubroutine
dealloc_one_rdm_trdm_data_utilsSubroutine
dealloc_rdm_estimates_trdm_estimatorsSubroutine
dealloc_rdm_list_trdm_data_utilsSubroutine
dealloc_rdm_spawn_trdm_data_utilsSubroutine
dealloc_real_time_memoryreal_time_initSubroutine
dealloc_sparseLMat_classSubroutine

Deallocate memory used for the sparse storage of the 6-index integrals

deallocate_adi_cachesadi_referencesSubroutine
deallocate_cacheslattice_modSubroutine
deallocate_core_hashtablesparse_arraysSubroutine
deallocate_neighborslattice_modSubroutine
deallocate_siteslattice_modSubroutine
deallocate_sparse_hamcore_space_utilSubroutine
deallocate_sparse_matrix_intcore_space_utilSubroutine
deallocate_spin_measurementsdouble_occ_modSubroutine
deallocate_trial_hashtablesparse_arraysSubroutine
DeallocateMemRotateOrbsModSubroutine
DeallocateNatOrbsNatOrbsModSubroutine
DeallocFCIMCMemParfcimc_initialisationSubroutine
decide_num_to_spawnfcimc_helperSubroutine
decide_on_PCHB_optionspchb_excitgenFunction
decide_on_PCHB_optionsgasci_pchb_mainFunction
decode_bit_detbit_repsInterface
decode_bit_det_chunksbit_repsSubroutine
decode_bit_det_listsbit_repsSubroutine
decode_bit_det_spinsepbit_repsSubroutine
DecomposeAbelianSymsym_modSubroutine
DECOMPOSEREPsym_modSubroutine
definedexcitation_typesInterface

Return true if all sources and targets are not UNKNOWN.

defined_Excite_0_texcitation_typesFunction
defined_Excite_1_texcitation_typesFunction
defined_Excite_2_texcitation_typesFunction
defined_Excite_3_texcitation_typesFunction
delete_fileunit_test_helper_excitgenSubroutine
destroy_davidson_ssdavidson_semistochSubroutine
DestroyDavidsonCalcdavidson_neciSubroutine
DestroyHamiltonianCalchamiltonian_linalgSubroutine
DestroyLanczosCalclanczos_generalSubroutine
DestroyPropIntsOneEIntsSubroutine
DestroyTMatOneEIntsSubroutine
DESTROYUMATCACHEUMatCacheSubroutine
DestructExcitVecsSymExcit4Subroutine
DestructSessionSymExcit4Subroutine
detmatrix_utilFunction
detmatrix_utilFunction
det_diagHglobal_det_dataFunction
det_int_arr_equtil_modFunction
det_int_arr_gtutil_modFunction
det_offdiagHglobal_det_dataFunction
det_removed_fill_diag_rdmrdm_fillingSubroutine
DetBitEQDetBitOpsFunction
DetBitLTDetBitOpsFunction
DetBitZeroDetBitOpsFunction
DetCalcInitDetCalcSubroutine
DetCleanupDeterminantsSubroutine
determ_proj_approxsemi_stoch_procsSubroutine
determ_projectionsemi_stoch_procsSubroutine
determ_projection_kp_hamilsemi_stoch_procsSubroutine
determ_projection_no_deathsemi_stoch_procsSubroutine
determine_optimal_time_steplattice_modFunction
DetermineDetNodeload_balance_calcnodesFunction
determineKMatSizekMatProjEFunction
deterministic_annihilationAnnihilationModSubroutine
DetFreezeBasisDeterminantsSubroutine
DETHAMdetham.F90Subroutine
DetInitDeterminantsInterface
DetPreFreezeInitDeterminantsSubroutine
DetPreFreezeInit_oldDeterminantsSubroutine
DFCalcInvFitIntsreaddf.F90Subroutine
DIAGFMAThfbasis_modSubroutine
diagH_after_excsltcnd_modInterface

Evaluate the energy of a new determinant quickly.

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diagH_after_exc_1_basesltcnd_modFunction
diagH_after_exc_2_basesltcnd_modFunction
diagH_after_exc_3_basesltcnd_modFunction
DiagNatOrbMatNatOrbsModSubroutine
diagonalise_tridiagonallanczos_generalSubroutine
diagonalise_tridiagonal_non_hermitianlanczos_generalSubroutine
diagonalize_coresemi_stoch_procsSubroutine
diagonalize_core_non_hermitiansemi_stoch_procsSubroutine
DiagonalizehijRotateOrbsModSubroutine
DiagRDMrdm_nat_orbsSubroutine
DiagWalkerSubspacefcimc_helperSubroutine
DiDj_Found_FillRDMrdm_fillingSubroutine
diffSpinPosLMat_auxFunction
direct_lookupshared_rhashSubroutine

Look up a value in this hash table. Returns whether the value is stored and if yes, where @param[in] hval hash value of the index to look up @param[in] index value to be looked up @param[out] pos on return, the position of index if found, else 0 @param[out] t_found on return, true if and only if index was found

DirectAnnihilationAnnihilationModSubroutine
DirectAnnihilation_diagreal_time_procsSubroutine
directElementkMatProjEFunction
disjointsets_modInterface

Check if A and B are disjoint.

disjoint_integer_int32sets_modFunction
disjoint_integer_int64sets_modFunction
dispersion_rel_chain_klattice_modFunction
dispersion_rel_cubelattice_modFunction
dispersion_rel_not_implementedlattice_modFunction
dispersion_rel_olelattice_modFunction
dispersion_rel_orblattice_modFunction
dispersion_rel_rectlattice_modFunction
dispersion_rel_spin_orblattice_modFunction
dispersion_rel_tiltedlattice_modFunction
distribute_and_add_walkershdf5_popsfileSubroutine
distribute_spawns_kp_estimateskp_fciqmc_proj_estSubroutine
div_int128util_modFunction
div_int32util_modFunction
div_int64util_modFunction
do_allocationgasci_singles_pc_weightedSubroutine
do_direct_calculationaliasSamplingFunction

Evaluate if a normalization has to be calculated directly.

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DoDetCalcDetCalcSubroutine
DOSYMLIMDEGENsym_modSubroutine
dot_prod_chainlattice_modFunction
dot_prod_not_implementedlattice_modFunction
dot_prod_rectlattice_modFunction
dot_prod_tiltedlattice_modFunction
Doub_Hist_SearchOccDetsrdm_explicitSubroutine
Doub_SearchOccDetsrdm_explicitSubroutine
doubles_search_gugaguga_rdmSubroutine
doubleUpdateguga_excitationsSubroutine
doubleUpdateStochasticguga_excitationsSubroutine
draw_from_cum_listgasci_utilSubroutine

@brief Draw from a cumulative list.

draw_PC_FastWeightedParticles_tgasci_pchb_doubles_select_particlesSubroutine
draw_PC_FullyWeightedParticles_tgasci_pchb_doubles_select_particlesSubroutine
draw_PC_WeightedParticles_tgasci_pchb_doubles_select_particlesSubroutine
draw_UniformParticles_tgasci_pchb_doubles_select_particlesSubroutine
drawing_from_keywordgasci_singles_pc_weightedFunction

Parse a given keyword into the possible drawing schemes.

dressedFactorrdm_generalFunction
dSFMT_initdSFMT_interfaceSubroutine
dSFMT_initdSFMT_interfaceSubroutine
dump_hel_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_hel_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int32_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int32_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int64_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int64_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_int_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_real_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_real_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_reset_hel_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_hel_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int32_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int32_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int64_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int64_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_int_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_real_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_real_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_token_1Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_reset_token_2Dgrowing_buffersSubroutine

Dump the buffer to an allocatable array and reset the buffer.

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dump_token_1Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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dump_token_2Dgrowing_buffersSubroutine

@brief Dump the buffer to an allocatable array.

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DumpFCIDUMPIntegrals_neciSubroutine
DumpUMatCacheUMatCacheSubroutine
dyn_definedexcitation_typesFunction
dyn_exciteexcitation_typesFunction
dyn_ladder_op_excSD_spin_purification_modFunction

Evaluates

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dyn_nI_exciteexcitation_typesFunction
dyn_S2_expval_excSD_spin_purification_modFunction

Evaluates

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dyn_sltcnd_excitsltcnd_modFunction

@brief Evaluate Matrix Element for different excitations using the Slater-Condon rules.

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dyn_sltcnd_excit_oldsltcnd_modFunction
dyn_sort_ci_coeffsdt_amplitudesSubroutine
dyn_write_ci_coeffsdt_amplitudesSubroutine
eigmatrix_utilInterface
eigmatrix_utilInterface
eig_cmplxmatrix_utilSubroutine
eig_cmplxmatrix_utilSubroutine
eig_realmatrix_utilSubroutine
eig_realmatrix_utilSubroutine
eig_symmatrix_utilSubroutine
eig_symmatrix_utilSubroutine
elementAccesskMatProjEFunction
enable_adiadi_referencesSubroutine
encode_bit_repbit_repsSubroutine
encode_detbit_repsSubroutine
encode_excit_infoguga_bitRepOpsInterface
encode_excit_info_indicesguga_bitRepOpsInterface
encode_excit_info_indices_scalarguga_bitRepOpsSubroutine
encode_excit_info_indices_vecguga_bitRepOpsSubroutine
encode_excit_info_objguga_bitRepOpsFunction
encode_excit_info_scalarguga_bitRepOpsFunction
encode_excit_info_typeguga_bitRepOpsSubroutine
encode_excit_info_vecguga_bitRepOpsFunction
encode_excit_lvl_rdmguga_bitRepOpsSubroutine
encode_excit_typ_rdmguga_bitRepOpsSubroutine
encode_flagsbit_repsSubroutine
encode_mask_virtback_spawnSubroutine
encode_matrix_elementguga_bitRepOpsInterface
encode_matrix_element_realguga_bitRepOpsSubroutine
encode_parentbit_repsSubroutine
encode_part_signbit_repsSubroutine
encode_rdm_indguga_bitRepOpsSubroutine
encode_signbit_repsSubroutine
encode_sign_ENrdm_data_utilsSubroutine
encode_sign_rdmrdm_data_utilsSubroutine
encode_spawn_hdiagbit_repsSubroutine
encode_stochastic_rdm_indguga_bitRepOpsSubroutine
encode_stochastic_rdm_infoguga_bitRepOpsSubroutine
encode_stochastic_rdm_x0guga_bitRepOpsSubroutine
encode_stochastic_rdm_x1guga_bitRepOpsSubroutine
encode_stringdirect_ciSubroutine
EncodeBitDetDetBitOpsSubroutine
EncodeBitDet_gugaguga_bitRepOpsSubroutine
end_exact_spectrumexact_diagSubroutine
end_exact_spectrumexact_spectrumSubroutine
end_ftlmftlm_neciSubroutine
end_iter_statsfcimc_helperSubroutine
end_iteration_print_warnfcimc_outputSubroutine
end_of_search_reachedtau_mainFunction
end_of_search_reachedtau_mainFunction
end_semistochsemi_stoch_procsSubroutine
end_spectral_lanczosspectral_lanczosSubroutine
end_timingtiming_neciSubroutine
end_timingtiming_neciSubroutine
end_trial_wftrial_wf_genSubroutine
end_verlet_sweepverlet_auxSubroutine
endFxguga_matrixElementsFunction
endGxguga_matrixElementsFunction
endLxguga_excitationsFunction
ENDSYMsym_modSubroutine
entry_sizegdata_ioFunction
enumerate_sing_doub_kpntsemi_stoch_genSubroutine
EnumExcitFromWeightsSymExcit2Subroutine
EnumExcitWeightsSymExcit2Subroutine
environment_reportenvironment_report.F90Subroutine
environment_reportenvironment_report.F90Subroutine
epsilon_kveclattice_modInterface
epsilon_kvec_orbitallattice_modFunction
epsilon_kvec_symmetrylattice_modFunction
epsilon_kvec_vectorlattice_modFunction
eq_CSF_Info_tguga_bitRepOpsFunction
eq_EnumBase_tutil_modFunction
eq_SpatOrbIdx_torb_idx_modFunction
eq_SpinOrbIdx_torb_idx_modFunction
eq_SpinProj_t_SpinProj_torb_idx_modFunction
eq_Token_tfortran_stringsFunction
eq_Token_tfortran_stringsFunction
equalize_initial_phasereal_time_initSubroutine
EquateDiagFockRotateOrbsModSubroutine
erf_localutil_modInterface
erfc_localutil_modInterface
error_analysiserrorsSubroutine
error_functionutil_modFunction
error_function_cutil_modFunction
euclidean_normhamiltonian_linalgInterface
euclidean_norm_complexhamiltonian_linalgFunction
euclidean_norm_realhamiltonian_linalgFunction
euclidean_norm_squarehamiltonian_linalgInterface
euclidean_norm_square_complexhamiltonian_linalgFunction
euclidean_norm_square_realhamiltonian_linalgFunction
eval_coherenceadi_referencesSubroutine
evaluate_depending_keywordsReadInput_neciSubroutine

@brief Certain keywords are optional and/or depend on others. Evaluate this dependency here.

exchange_contrib_ksymk_space_hubbardFunction
exchange_contrib_kveck_space_hubbardFunction
exchElementkMatProjEFunction
excitationIdentifierguga_excitationsInterface
excitationIdentifier_doubleguga_excitationsFunction
excitationIdentifier_singleguga_excitationsFunction
exciteexcitation_typesInterface

Perform the excitation on a given determinant.

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Excite_1_texcitation_typesInterface

Additional constructors for the excitation types from integers instead of an integer array.

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Excite_2_texcitation_typesInterface

Additional constructors for the excitation types from integers instead of an integer array.

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Excite_3_texcitation_typesInterface

Additional constructors for the excitation types from integers instead of an integer array.

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excite_Ilut_t_Excite_0_texcitation_typesFunction
excite_Ilut_t_Excite_1_texcitation_typesFunction
excite_Ilut_t_Excite_2_texcitation_typesFunction
excite_Ilut_t_Excite_3_texcitation_typesFunction
excite_nI_Excite_0_texcitation_typesFunction
excite_nI_Excite_1_texcitation_typesFunction
excite_nI_Excite_2_texcitation_typesFunction
excite_nI_Excite_3_texcitation_typesFunction
excite_SpinOrbIdx_t_Excite_0_texcitation_typesFunction
excite_SpinOrbIdx_t_Excite_1_texcitation_typesFunction
excite_SpinOrbIdx_t_Excite_2_texcitation_typesFunction
excite_SpinOrbIdx_t_Excite_3_texcitation_typesFunction
exciteIlutget_excitFunction
ExcitFromWeightingSymExcit2Subroutine
EXCITWEIGHTINGSymExcit2Subroutine
expand_corespace_bufreal_time_procsSubroutine
expCOScaleFunctionfcimc_pointed_fnsFunction
expScaleFunctionfcimc_pointed_fnsFunction
external_lMat_matelLMat_modFunction
extract_1_rdm_indguga_bitRepOpsSubroutine
extract_2_rdm_indguga_bitRepOpsSubroutine
extract_bit_repbit_repsSubroutine
extract_bit_rep_avsign_no_rdmrdm_generalSubroutine
extract_bit_rep_avsign_normrdm_generalSubroutine
extract_excit_infoguga_bitRepOpsInterface
extract_excit_info_indexguga_bitRepOpsFunction
extract_excit_info_indicesguga_bitRepOpsInterface
extract_excit_info_indices_scalarguga_bitRepOpsSubroutine
extract_excit_info_indices_vecguga_bitRepOpsSubroutine
extract_excit_info_objguga_bitRepOpsSubroutine
extract_excit_info_scalarguga_bitRepOpsSubroutine
extract_excit_info_typeguga_bitRepOpsFunction
extract_excit_info_vectorguga_bitRepOpsSubroutine
extract_excit_lvl_rdmguga_bitRepOpsFunction
extract_excit_type_rdmguga_bitRepOpsFunction
extract_flagsbit_repsFunction
extract_h_elementguga_bitRepOpsFunction
extract_matrix_elementguga_bitRepOpsFunction
extract_molcas_1_rdm_indexguga_rdmSubroutine
extract_molcas_2_rdm_indexguga_rdmSubroutine
extract_part_signbit_repsFunction
extract_rdm_indguga_bitRepOpsFunction
extract_run_signbit_repsFunction
extract_signbit_rep_dataSubroutine
extract_sign_ENrdm_data_utilsSubroutine
extract_sign_rdmrdm_data_utilsSubroutine
extract_spawn_hdiagbit_repsFunction
extract_stochastic_rdm_indguga_bitRepOpsFunction
extract_stochastic_rdm_infoguga_bitRepOpsSubroutine
extract_stochastic_rdm_x0guga_bitRepOpsFunction
extract_stochastic_rdm_x1guga_bitRepOpsFunction
extract_trial_ht_entrytrial_ht_procsSubroutine
EXTRACTSYMLABELScpmdinit_modSubroutine
FCI_doubles_gen_all_excitsexcitation_generatorsSubroutine
FCI_singles_gen_all_excitsexcitation_generatorsSubroutine
FciMCParFciMCParModSubroutine
fill_adi_cachesadi_referencesSubroutine
fill_array_close_open_fwrapperdSFMT_interfaceInterface
fill_array_close_open_fwrapperdSFMT_interfaceInterface
fill_bz_tablelattice_modSubroutine
fill_cc_amplitudescc_amplitudesSubroutine
fill_csf_iguga_bitRepOpsSubroutine
fill_diag_1rdmrdm_fillingSubroutine
fill_diag_1rdm_gugaguga_rdmSubroutine
Fill_ExplicitRDM_this_Iterrdm_explicitSubroutine
fill_frequency_histogramtau_search_histSubroutine
fill_frequency_histogramtau_search_histSubroutine
fill_frequency_histogram_4indtau_search_histSubroutine
fill_frequency_histogram_4indtau_search_histSubroutine
fill_frequency_histogram_sdtau_search_histSubroutine
fill_frequency_histogram_sdtau_search_histSubroutine
Fill_Hist_ExplicitRDM_this_Iterrdm_explicitSubroutine
fill_in_diag_helementssemi_stoch_procsSubroutine
fill_in_hash_tablehashSubroutine
fill_lu_tablelattice_modSubroutine
fill_molcas_rdmsguga_rdmSubroutine

Populate the Molcas RDM arrays PSMAT/PAMAT/DMAT.

fill_rdm_diag_currdet_normrdm_fillingSubroutine
fill_rdm_diag_wrapperrdm_fillingSubroutine
fill_RDM_offdiag_deterministicrdm_fillingSubroutine
fill_sings_1rdmrdm_fillingSubroutine
fill_sings_1rdm_gugaguga_rdmSubroutine
fill_sings_2rdm_gugaguga_rdmSubroutine
fill_spawn_rdm_diagrdm_fillingSubroutine
fill_spawn_rdm_diag_gugaguga_rdmSubroutine
fill_spawn_rdm_singlesrdm_fillingSubroutine
Fill_Spin_Coupled_RDMrdm_fillingSubroutine
FillCoeffT1NatOrbsModSubroutine
FillMP2VDMNatOrbsModSubroutine
FillOneRDMNatOrbsModSubroutine
FillUpCacheUMatCacheSubroutine
fin_ciCoeffsdt_amplitudesSubroutine
finalise_1e_rdmrdm_finalisingSubroutine
finalise_rdmsrdm_finalisingSubroutine
finalizegasci_discardingSubroutine
finalizegasci_singles_pc_weightedSubroutine
finalize_AliasSampler_taliasSamplingSubroutine
finalize_AliasTable_taliasSamplingSubroutine

clear the memory used by the alias table

finalize_double_occ_and_spin_diffdouble_occ_modSubroutine
finalize_excitgen_testunit_test_helper_excitgenSubroutine
finalize_exz_gen_classexc_gen_classesSubroutine
finalize_guga_pluginguga_pluginSubroutine
finalize_GugaAliasSampler_tguga_pchb_classSubroutine
finalize_hel_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_hel_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_hist_tau_searchtau_search_histSubroutine
finalize_hist_tau_searchtau_search_histSubroutine
finalize_int32_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_int32_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_int64_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_int64_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_int_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_int_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_local_spin_measurementlocal_spinSubroutine
finalize_PC_WeightedParticles_tgasci_pchb_doubles_select_particlesSubroutine
finalize_pchb_excitgen_gugaguga_pchb_excitgenSubroutine
finalize_pcpp_excitgenpcpp_excitgenSubroutine
finalize_real_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_real_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_setupshared_rhashSubroutine

Dealloates temporary arrays used for initialisation

finalize_setupindex_rhashSubroutine

Dealloates temporary arrays used for initialisation

finalize_tautau_mainInterface
finalize_tautau_mainInterface
finalize_tau_maintau_main_implsSubroutine

Reset the values

finalize_tau_maintau_main_implsSubroutine

Reset the values

finalize_tau_search_conventionaltau_search_conventionalSubroutine
finalize_tau_search_conventionaltau_search_conventionalSubroutine
finalize_token_1Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_token_2Dgrowing_buffersSubroutine

@brief Deallocate the resource.

finalize_UniformParticles_tgasci_pchb_doubles_select_particlesSubroutine
FinalizeNewOrbsRotateOrbsModSubroutine
find_and_output_gs_eigvkp_fciqmc_procsSubroutine
find_and_output_lowdin_eigvkp_fciqmc_procsSubroutine
find_degeneraciesmatrix_utilSubroutine
find_degeneraciesmatrix_utilSubroutine
find_elec_in_nilattice_models_utilsFunction
find_flip_cumulgasci_supergroup_indexSubroutine

Find source and target to transfer particle

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find_flip_localgasci_supergroup_indexSubroutine

Find source and target to transfer particle

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find_guga_excit_lvlguga_bitRepOpsFunction
find_guga_excit_lvl_to_doublesguga_bitRepOpsFunction
find_highest_sign_per_nodeanalyse_wf_symmetrySubroutine
find_hist_coeff_explicithistSubroutine
find_intersecfast_determ_hamilSubroutine
find_max_errorerrorsSubroutine
find_minority_spinlattice_models_utilsFunction
find_nat_orb_occ_numbersrdm_nat_orbsSubroutine
find_next_combutil_modSubroutine
find_open_shell_indicesunit_test_helpersFunction
find_periodic_neighbors_olelattice_modFunction
find_ras_sizerasSubroutine
find_states_in_listanalyse_wf_symmetrySubroutine
find_switchesguga_bitRepOpsInterface
find_switches_ilutguga_bitRepOpsSubroutine
find_switches_stepvectorguga_bitRepOpsSubroutine
find_tau_from_refdet_conntau_mainInterface
find_tau_from_refdet_conntau_mainInterface
findAlphaBetaOrbssdt_amplitudesFunction
FindandUsetheForceRotateOrbsModSubroutine
FindBitExcitLevelDetBitOpsFunction
FindBitExcitLevel_hphfDetBitOpsFunction
FindDetSpinSymHPHFRandExcitModSubroutine
FindDoubleProbGenRandSymExcitNUModSubroutine
FindExcitBitDetDetBitOpsSubroutine
FindExcitBitDetSymHPHFRandExcitModSubroutine
FindExcitDetexcit_modSubroutine
findFirstSwitchguga_bitRepOpsFunction
FindHighPopDetfcimc_helperSubroutine
findLastSwitchguga_bitRepOpsFunction
FindNatOrbitalsRotateOrbsModSubroutine
FindNatOrbsNatOrbsModSubroutine
FindNewDetSymExcit4Subroutine
FindNewOrbsRotateOrbsModSubroutine
FindNewSingDetSymExcit3Subroutine
FindNumForbiddenOrbsGenRandSymExcitNUModSubroutine
FindNumForbiddenOrbsNoSymGenRandSymExcitNUModSubroutine
FindPopsfileVersionPopsfileModFunction
FindResidualParticleAnnihilationModSubroutine
FindResidualParticle_simpleAnnihilationModSubroutine
FindSpatialBitExcitLevelDetBitOpsFunction
FindSymLabelsym_modFunction
FindSymMCSizeExcitLevelhilbert_space_sizeSubroutine
FindSymMCSizeofSpacehilbert_space_sizeSubroutine
FindSymProdsym_modSubroutine
FindSymSizeofSpacehilbert_space_sizeSubroutine
FindSymSizeofTruncSpacehilbert_space_sizeSubroutine
FindTheForceRotateOrbsModSubroutine
FindWalkerHashhashFunction
first_real_time_spawnreal_timeSubroutine
first_runcore_space_utilFunction
fix_trial_overlapfcimc_iter_utilsSubroutine
fixed_number_SI_generationadi_referencesSubroutine
Flexible_contains_supergroupgasciFunction

Query wether a supergroup is contained in the GAS space.

Flexible_get_possible_spacesgasciFunction
Flexible_is_validgasciFunction

Check if the GAS specification is valid

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Flexible_N_particlegasciFunction
Flexible_write_togasciSubroutine
FlexibleGASSpec_tgasciInterface
FlipSignfcimc_helperSubroutine
flush_freeze_buffersLMat_freezeSubroutine

Sum the locally accumulated corrections to the diagonal and one-body terms up and add them to the global terms, then deallocate temporaries. This is called after reading in the 6-index integrals

Force_Cauchy_Schwarzrdm_finalisingSubroutine
forced_mixed_startguga_excitationsSubroutine
free_davidson_ssdavidson_semistochSubroutine
free_refunit_test_helper_excitgenSubroutine
FreeDavidsonCalcdavidson_neciSubroutine
freeKMatkMatProjESubroutine
FreeLanczosCalclanczos_generalSubroutine
freeLMatLMat_modSubroutine
freeLMatFactorsLMat_calcSubroutine
freeMemorykMatProjESubroutine
freeze_lmatLMat_freezeSubroutine

Checks if the entry is neglected due to frozen orbitals being included and absorbs entries into the lower order matrix elements if required

FREEZESYMLABELSsym_modSubroutine
FreezeUMAT2DUMatCacheSubroutine
FreezeUMatCacheUMatCacheSubroutine
FreezeUMatCacheIntUMatCacheSubroutine
from_ilut_SpinOrbIdx_torb_idx_modFunction
from_integer_Excite_1_texcitation_typesFunction
from_integer_Excite_2_texcitation_typesFunction
from_integer_Excite_3_texcitation_typesFunction
from_keywordgasci_pchb_doubles_select_particlesFunction

Parse a given keyword into the possible particle selection schemes

frozen_diagonal_entryLMat_freezeSubroutine

Determine the prefactor for a diagonal contribution (i.e. three pairs of frozen orbitals) @param[in] indices orbital indices of the frozen entry - need to belong to a contribution @param[out] prefactor prefactor with which this LMat entry enters the matrix element

frozen_double_entryLMat_freezeFunction

Get the index of the UMat entry to which the LMat entry with given indices shall be added if it is frozen. @param[in] indices array of lenght 6 with the orbital indices of the LMat entry @param[ou] t_par flag indicating if the matrix element enters UMat with a -1 @return index index of the UMat entry to add the LMat entry to, 0 if entry is not frozen

frozen_single_entryLMat_freezeFunction

For a given set of 6 orbital indices with two pairs of frozen orbitals, returns the orbital indices of the corresponding single excitation and the prefactor for the matrix element due to spin @param[in] indices array of size 6 with orbital indices, four of which have to be repeated frozen indices @param[out] prefactor on return, the prefactor of the matrix element when added to the one-body terms @return orbs the two non-frozen orbitals

frsblk_wrapperlanczos_wrapperSubroutine
FullShakeRotateOrbsModSubroutine
fullStop_00guga_dataSubroutine
fullStop_11guga_dataSubroutine
fullStop_12guga_dataSubroutine
fullStop_22guga_dataSubroutine
fullStop_33guga_dataSubroutine
funAguga_dataFunction
funA_0_1guga_dataFunction
funA_0_1_overR2guga_dataFunction
funA_0_2overR2guga_dataFunction
funA_1_0guga_dataFunction
funA_1_0_overR2guga_dataFunction
funA_1_2guga_dataFunction
funA_1_2overR2guga_dataFunction
funA_2_0_overR2guga_dataFunction
funA_2_1guga_dataFunction
funA_2_1_overR2guga_dataFunction
funA_3_1_overR2guga_dataFunction
funA_3_2guga_dataFunction
funA_3_2overR2guga_dataFunction
funA_m1_0guga_dataFunction
funA_m1_0_overR2guga_dataFunction
funA_m1_1_overR2guga_dataFunction
funBguga_dataFunction
funB_0_1guga_dataFunction
funB_1_2guga_dataFunction
funB_2_3guga_dataFunction
funB_m1_0guga_dataFunction
funBplus0guga_dataFunction
funBplus1guga_dataFunction
funCguga_dataFunction
funC_0guga_dataFunction
funC_1guga_dataFunction
funC_2guga_dataFunction
functionAguga_matrixElementsFunction
funDguga_dataFunction
funD_0guga_dataFunction
funD_1guga_dataFunction
funD_2guga_dataFunction
funD_m1guga_dataFunction
funMinus1guga_dataFunction
funOverBguga_dataFunction
funOverB_0guga_dataFunction
funOverB_1guga_dataFunction
funOverRoot2guga_dataFunction
funPlus1guga_dataFunction
funSqrt2guga_dataFunction
funTwoguga_dataFunction
funZeroguga_dataFunction
fuseIndexutil_modInterface
fuseIndex_int32util_modFunction
fuseIndex_int64util_modFunction
ggasci_singles_pc_weightedFunction
GAS_disc_ExcGenerator_tgasci_disconnectedInterface
GAS_disc_finalizegasci_disconnectedSubroutine
GAS_disc_gen_all_excitsgasci_disconnectedSubroutine
GAS_disc_gen_excgasci_disconnectedSubroutine
GAS_disc_get_pgengasci_disconnectedFunction
GAS_doubles_do_nothinggasci_on_the_fly_heat_bathSubroutine
GAS_doubles_gen_all_excitsgasci_on_the_fly_heat_bathSubroutine
GAS_doubles_gen_excgasci_on_the_fly_heat_bathSubroutine

@brief Generate a single excitation under GAS constraints.

GAS_doubles_get_pgengasci_on_the_fly_heat_bathFunction
GAS_doubles_heat_bath_ExcGenerator_tgasci_on_the_fly_heat_bathInterface
GAS_doubles_PCHB_compute_samplersgasci_pchb_doubles_spinorb_fullyweightedSubroutine

computes and stores values for the alias sampling table n_supergroup * number_of_fused_indices * 3 * (bytes_per_sampler)

GAS_doubles_PCHB_compute_samplersgasci_pchb_doubles_spatorb_fastweightedSubroutine

computes and stores values for the alias sampling table n_supergroup * number_of_fused_indices * 3 * (bytes_per_sampler)

GAS_doubles_PCHB_finalizegasci_pchb_doubles_spinorb_fullyweightedSubroutine

Finalize everything

GAS_doubles_PCHB_finalizegasci_pchb_doubles_spatorb_fastweightedSubroutine

@brief Deallocate the sampler and the mapping ab -> (a,b)

GAS_doubles_PCHB_gen_all_excitsgasci_pchb_doubles_spinorb_fullyweightedSubroutine
GAS_doubles_PCHB_gen_all_excitsgasci_pchb_doubles_spatorb_fastweightedSubroutine
GAS_doubles_PCHB_gen_excgasci_pchb_doubles_spinorb_fullyweightedSubroutine

Given the initial determinant (both as nI and ilut), create a random double excitation using the hamiltonian matrix elements as weights

GAS_doubles_PCHB_gen_excgasci_pchb_doubles_spatorb_fastweightedSubroutine

@brief Given the initial determinant (both as nI and ilut), create a random double excitation using the hamiltonian matrix elements as weights

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GAS_doubles_PCHB_get_pgengasci_pchb_doubles_spinorb_fullyweightedFunction

@brief Calculate the probability of drawing a given double excitation ex

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GAS_doubles_PCHB_get_pgengasci_pchb_doubles_spatorb_fastweightedFunction

@brief Calculate the probability of drawing a given double excitation ex

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GAS_doubles_PCHB_initgasci_pchb_doubles_spinorb_fullyweightedSubroutine

@brief Initialize the pchb excitation generator

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GAS_doubles_PCHB_initgasci_pchb_doubles_spatorb_fastweightedSubroutine

@brief Initialize the pchb excitation generator

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GAS_doubles_PCHB_spinorb_compute_samplersgasci_pchb_doubles_spinorb_fastweightedSubroutine

computes and stores values for the alias (spin-independent) sampling table

GAS_doubles_PCHB_spinorb_finalizegasci_pchb_doubles_spinorb_fastweightedSubroutine

deallocates the sampler and mapper

GAS_doubles_PCHB_spinorb_gen_all_excitsgasci_pchb_doubles_spinorb_fastweightedSubroutine
GAS_doubles_PCHB_spinorb_gen_excgasci_pchb_doubles_spinorb_fastweightedSubroutine

given the initial determinant (both as nI and ilut), create a random doubles excitation using the Hamiltonian matrix elements as weights

GAS_doubles_PCHB_spinorb_get_pgengasci_pchb_doubles_spinorb_fastweightedFunction

calculates the probability of drawing a given double excitation parametrised by the excitation matrix ex

GAS_doubles_PCHB_spinorb_initgasci_pchb_doubles_spinorb_fastweightedSubroutine

initalises the spinorb-resolved PCHB doubles excitation generator

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GAS_doubles_possible_holesgasci_on_the_fly_heat_bathFunction
GAS_heat_bath_ExcGenerator_tgasci_on_the_fly_heat_bathInterface
GAS_heat_bath_finalizegasci_on_the_fly_heat_bathSubroutine
GAS_heat_bath_gen_all_excitsgasci_on_the_fly_heat_bathSubroutine
GAS_heat_bath_gen_excgasci_on_the_fly_heat_bathSubroutine
GAS_heat_bath_get_pgengasci_on_the_fly_heat_bathFunction
GAS_PCHB_initgasci_pchb_mainSubroutine

Initialize the PCHB excitation generator.

GAS_singles_do_nothinggasci_on_the_fly_heat_bathSubroutine
GAS_singles_gen_all_excitsgasci_on_the_fly_heat_bathSubroutine
GAS_singles_gen_excgasci_on_the_fly_heat_bathSubroutine

@brief Generate a single excitation under GAS constraints.

GAS_singles_get_pgengasci_on_the_fly_heat_bathFunction
GAS_singles_heat_bath_ExcGen_tgasci_on_the_fly_heat_bathInterface
GAS_singles_possible_holesgasci_on_the_fly_heat_bathFunction
GAS_singles_uniform_finalizegasci_singles_mainSubroutine
GAS_singles_uniform_gen_all_excitsgasci_singles_mainSubroutine
GAS_singles_uniform_gen_excgasci_singles_mainSubroutine

@brief This is the uniform singles excitation generator which uses precomputed indices to generate only GAS allowed excitations.

GAS_singles_uniform_get_pgengasci_singles_mainFunction
GAS_singles_uniform_initgasci_singles_mainSubroutine
GAS_singles_uniform_possible_holesgasci_singles_mainFunction

@brief For a determinant nI and a spin orbital src return the GAS allowed orbitals with the same spin as src which are not occupied in nI.

gather_blockLMat_classSubroutine

Gather a chunk of data on node-root. @param[in] data_block on each proc, the data from this proc to be gathered @param[out] tmp on return, on node-root the gathered data from all procs on this node, empty on all other procs. Guaranteed to be allocated on return (of size 0 on other than node-root).

gauss_sumutil_modFunction

@brief Calculate 1 + … + n

gen_a_orb_cum_listexcit_gen_5Subroutine
gen_a_orb_cum_list_guga_molguga_excitationsSubroutine
gen_ab_cum_list_1_1guga_excitationsSubroutine
gen_ab_cum_list_3guga_excitationsSubroutine
gen_ab_cum_list_3_3guga_excitationsSubroutine
gen_ab_cum_list_uegguga_excitationsSubroutine
gen_all_doubles_k_spacelattice_models_utilsSubroutine
gen_all_doubles_rs_hub_hop_transcorrlattice_models_utilsSubroutine
gen_all_excitsSymExcit3Subroutine

@brief Return all configurations that are connected to nI as array of iluts (det_list(0:niftot, n_excits)).

gen_all_excitsgasci_discardingSubroutine
gen_all_excitsgasci_utilSubroutine

@brief Get all excitated determinants from det_I that are allowed under GAS constraints.

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gen_all_excits_k_space_hubbardlattice_models_utilsSubroutine
gen_all_excits_PC_Weighted_tgasci_singles_pc_weightedSubroutine
gen_all_excits_r_space_hubbardlattice_models_utilsSubroutine
gen_all_excits_sdexcitation_generatorsSubroutine
gen_all_singles_rs_hublattice_models_utilsSubroutine
gen_all_singles_rs_hub_defaultlattice_models_utilsSubroutine
gen_all_singles_rs_hub_hop_transcorrlattice_models_utilsSubroutine
gen_all_triples_k_spacelattice_models_utilsSubroutine
GEN_CK_FFTinit_coul_modSubroutine
GEN_CK_FFT2Dinit_coul2D_modSubroutine
GEN_COULgen_coul_modSubroutine
gen_coul_hubnpbcgen_coul_ueg_modSubroutine
gen_crude_guga_single_1guga_crude_approx_modSubroutine
gen_crude_guga_single_2guga_crude_approx_modSubroutine
gen_crude_guga_single_3guga_crude_approx_modSubroutine
gen_cum_list_guga_single_1guga_excitationsSubroutine
gen_cum_list_guga_single_2guga_excitationsSubroutine
gen_cum_list_guga_single_3guga_excitationsSubroutine
gen_cum_list_real_hub_1guga_excitationsSubroutine
gen_cum_list_real_hub_2guga_excitationsSubroutine
gen_cum_list_real_hub_3guga_excitationsSubroutine
gen_doublesymrandexcit_Ex_magFunction
gen_doublesymrandexcit3Function
gen_double_4ind_exexcit_gens_int_weightedSubroutine
gen_double_4ind_ex2excit_gen_5Subroutine
gen_double_4ind_revexcit_gens_int_weightedSubroutine
gen_double_back_spawnback_spawn_excit_genSubroutine
gen_double_back_spawn_hubbardback_spawn_excit_genSubroutine
gen_double_back_spawn_uegback_spawn_excit_genSubroutine
gen_double_back_spawn_ueg_newback_spawn_excit_genSubroutine
gen_double_excit_rs_hub_transcorrreal_space_hubbardSubroutine
gen_double_uegueg_excit_gensSubroutine
gen_excgasci_discardingSubroutine

This GAS excitation generator just uses a FCI excitation generator and discards excitations which are not in the GAS space.

gen_exc_djs_gugaguga_rdmSubroutine
gen_exc_sdexcitation_generatorsSubroutine

@brief The excitation generator subroutine for singles and doubles

gen_excit_4ind_reverseexcit_gens_int_weightedSubroutine
gen_excit_4ind_weightedexcit_gens_int_weightedSubroutine
gen_excit_4ind_weighted2excit_gen_5Subroutine

An API interfacing function for generate_excitation to the rest of NECI:

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gen_excit_back_spawnback_spawn_excit_genSubroutine
gen_excit_back_spawn_hubbardback_spawn_excit_genSubroutine
gen_excit_back_spawn_uegback_spawn_excit_genSubroutine
gen_excit_back_spawn_ueg_newback_spawn_excit_genSubroutine
gen_excit_heisenberg_modeltJ_modelSubroutine
gen_excit_hel_localexcit_gens_int_weightedSubroutine
gen_excit_hel_weightedexcit_gens_int_weightedSubroutine
gen_excit_impurity_modelimpurity_modelsSubroutine
gen_excit_k_space_hubk_space_hubbardSubroutine

An API interfacing function for generate_excitation to the rest of NECI:

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gen_excit_k_space_hub_transcorrk_space_hubbardSubroutine
gen_excit_k_space_hub_transcorr_testk_space_hubbardSubroutine
gen_excit_mixed_k_space_hub_transcorrk_space_hubbardSubroutine
gen_excit_mol_tctc_three_body_excitgenSubroutine
gen_excit_rs_hubbardreal_space_hubbardSubroutine

An API interfacing function for generate_excitation to the rest of NECI:

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gen_excit_rs_hubbard_spin_dependent_transcorrreal_space_hubbardSubroutine
gen_excit_rs_hubbard_transcorrreal_space_hubbardSubroutine
gen_excit_rs_hubbard_transcorr_hole_focusreal_space_hubbardSubroutine
gen_excit_rs_hubbard_transcorr_uniformreal_space_hubbardSubroutine
gen_excit_tJ_modeltJ_modelSubroutine
gen_excit_uniform_k_space_hubk_space_hubbardSubroutine
gen_excit_uniform_k_space_hub_testk_space_hubbardSubroutine
gen_excit_uniform_k_space_hub_transcorrk_space_hubbardSubroutine
gen_excitsSymExcit3Subroutine

@brief Return all configurations that are connected to nI as array of iluts (det_list(0:niftot, n_excits)).

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gen_guga_heisenberg_cum_listtJ_modelSubroutine
gen_guga_tJ_cum_listtJ_modelSubroutine
Gen_Hist_ExcDjsrdm_explicitSubroutine
gen_hphf_excitHPHFRandExcitModSubroutine

We cannot guarentee that the pGens are going to be the same - in fact, generally, they wont be.

gen_init_vec_ftlmftlm_neciSubroutine
gen_next_single_exdirect_ciSubroutine
gen_parallel_double_hubbardk_space_hubbardSubroutine
gen_rand_excitGenRandSymExcitNUModSubroutine
gen_rand_excit3symrandexcit3Subroutine
gen_rand_excit_Ex_magsymrandexcit_Ex_magSubroutine
gen_rand_excit_pcpppcpp_excitgenSubroutine
gen_singlesymrandexcit_Ex_magFunction
gen_singlesymrandexcit3Function
gen_single_4ind_exexcit_gens_int_weightedSubroutine
gen_single_back_spawnback_spawn_excit_genSubroutine
gen_triple_hubbardk_space_hubbardSubroutine
gen_ueg_excitueg_excit_gensSubroutine
GEN_Umat_TCgen_coul_ueg_modSubroutine

!!!!!! generate UMAT_TC2, the Fourier transformation of (D u)^2

GEN_Umat_TC_Contactgen_coul_ueg_modSubroutine
gen_uniform_double_antik_space_hubbardSubroutine
gen_uniform_double_parak_space_hubbardSubroutine
gen_uniform_triplek_space_hubbardSubroutine
GEN_ZIAinit_coul_modSubroutine
GenActiveBasisDeterminants_implsSubroutine
GENALLSymStatePairssym_modSubroutine
GENCPMDSYMREPScpmdinit_modSubroutine
GENDMAThfbasis_modSubroutine
GenDoubleExcitSymExcit3Subroutine
general_productlattice_models_utilsFunction
generate_all_conn_spacesemi_stoch_genSubroutine
generate_cassemi_stoch_genSubroutine
generate_connected_spaceenumerate_excitationsSubroutine
generate_connected_space_kpntenumerate_excitationsSubroutine
generate_connected_space_normalenumerate_excitationsSubroutine
generate_connected_space_vectortrial_wf_genSubroutine
generate_connection_kpntenumerate_excitationsSubroutine
generate_connection_normalenumerate_excitationsSubroutine
generate_core_connectionssemi_stoch_procsSubroutine
generate_double_pcpppcpp_excitgenSubroutine
generate_entire_ras_spacerasSubroutine
generate_excitation_gugaguga_mainSubroutine

An API interfacing function for generate_excitation to the rest of NECI:

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generate_fci_coresemi_stoch_genSubroutine
generate_first_full_stringrasSubroutine
generate_first_subspace_stringrasSubroutine
generate_fval_energy_histfcimc_outputSubroutine

Create the data written out in the histogram of shift factor over energy. The generated data can be passed to print_2d_hist. This is a synchronizing routine. @param[out] hist on return, histogram data of this proc only @param[out] histEnergy on return, energy axis of the histogram @param[out] histAccRate on return, shift factor axis of the histogram @param[in] enPoints number of bins on the energy axis @param[in] accRatePoints number of bins on the shift factor axis @param[out] allHist on return, histogram data over all procs

generate_fval_pop_histfcimc_outputSubroutine

Create the data written out in the histogram of shift factor over population. The generated data can be passed to print_2d_hist. This is a synchronizing routine. @param[out] hist on return, histogram data of this proc only @param[out] histPop on return, population axis of the histogram @param[out] histAccRate on return, shift factor axis of the histogram @param[in] popPoints number of bins on the population axis @param[in] accRatePoints number of bins on the shift factor axis @param[out] allHist on return, histogram data over all procs

generate_imp_double_excitationimpurity_modelsSubroutine
generate_imp_single_excitationimpurity_modelsSubroutine
generate_init_config_basickp_fciqmc_initSubroutine
generate_init_config_this_prockp_fciqmc_initSubroutine
generate_initiator_spaceinitiator_space_procsSubroutine
generate_next_stringrasSubroutine
generate_nGAS_doublegasci_disconnectedSubroutine
generate_nGAS_singlegasci_disconnectedSubroutine
generate_optimised_spacesemi_stoch_genSubroutine
generate_random_integralsunit_test_helper_excitgenSubroutine
generate_rassemi_stoch_genSubroutine
generate_ref_spaceadi_referencesSubroutine
generate_sing_doub_determinantssemi_stoch_genSubroutine
generate_sing_doub_gugasemi_stoch_genSubroutine
generate_single_pcpppcpp_excitgenSubroutine
generate_spacesemi_stoch_genSubroutine
generate_space_from_filesemi_stoch_genSubroutine
generate_space_most_populatedsemi_stoch_genSubroutine
generate_spawn_bufverlet_auxSubroutine
generate_trip_determinantssemi_stoch_genSubroutine
generate_triple_excittc_three_body_excitgenSubroutine
generate_uniform_integralsunit_test_helper_excitgenSubroutine
generate_using_mp1_criterionsemi_stoch_genSubroutine
generator_signguga_rdmFunction
GenExcDjsrdm_explicitSubroutine
GENEXCITexcit_modSubroutine
GENEXCIT_Rexcit_modSubroutine
GenExcitations3SymExcit3Subroutine
GenExcitations4SymExcit4Interface
GenExcitations4_compat_non_initdSymExcit4Subroutine
GenExcitations4_initdSymExcit4Subroutine
GenExcitations4_non_initdSymExcit4Subroutine
genexcitprobneci_intfceInterface
GenExcitProb2symexcit.F90Subroutine
GenExcitProbInternalSymExcit2Subroutine
GENFDETDeterminantsSubroutine
GENFMAThfbasis_modSubroutine
GENHFGUESShfbasis_modSubroutine
GenHubMomIrrepsSymTablehubbard_modSubroutine
GENHUBSYMREPShubbard_modSubroutine
GENIRREPSsym_modSubroutine
GenKPtIrrepssym_modSubroutine
GENMOLPSYMREPSsym_modSubroutine
GENMOLPSYMTABLEsym_modSubroutine
GENNEXTSYMsym_modSubroutine
genrand_real2_dSFMTdSFMT_interfaceFunction
genrand_real2_dSFMTdSFMT_interfaceFunction
GenSingleExcitSymExcit3Subroutine
GENSYMDETS_Rgndts_blk_modSubroutine
GENSYMDETSSgndts_blk_modSubroutine
GENSYMDETSSD_Rgndts_blk_modSubroutine
GENSYMEXCITIT2Parsymexcit.F90Subroutine
gensymexcitit2par_workerSymExcit2Subroutine

SUBROUTINE SYMSETUPEXCITS2(NI,NEL,G1,NBASIS,NBASISMAX,STORE, & TCOUNT,ICOUNT,CLASSES,ILUT,SYMPRODS,ILEVEL) SUBROUTINE SYMGENEXCITIT(NI,NEL,EXCITTYPES,NEXCITTYPES,CLASSES, & SYMPRODIND,ILUT,ORBPAIRS,IEXCIT,ISPN,IFROM,ITO, & I,J,K,L,ICC,LS, & NK,IC)

GENSYMEXCITIT3Parsymexcit.F90Subroutine
gensymexcitit3parneci_intfceInterface
GenSymPairssym_modSubroutine
GENSYMREPSsym_modSubroutine
GENSymStatePairssym_modSubroutine
GENSYMTABLEsym_modSubroutine
Get2vWeightEnergyParallel_CalcSubroutine
get_1_body_contrib_spin_transcorrreal_space_hubbardFunction
get_2_body_contrib_transcorr_hopreal_space_hubbardFunction
get_2_body_diag_transcorrk_space_hubbardFunction
get_2elsltcnd_modFunction

Return the two-electron integral.

get_3_body_diag_transcorrk_space_hubbardFunction
get_3_body_helement_ks_hubk_space_hubbardFunction
get_3body_signk_space_hubbardFunction
get_abelian_symrasFunction
get_acc_spawnsglobal_det_dataFunction
get_addressrasFunction
get_all_spawn_popsglobal_det_dataFunction
get_allowed_composition_indicesgasci_supergroup_indexFunction
get_alpha_supergroupsgasci_utilFunction

Return the possible supergroups/distributions for alpha electrons.

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get_amp_indcc_amplitudesFunction
get_av_sgn_totglobal_det_dataInterface
get_av_sgn_tot_allglobal_det_dataFunction
get_av_sgn_tot_sglglobal_det_dataFunction
get_available_doublesgasci_utilFunction

@brief Get all double excitated determinants from det_I that are allowed under GAS constraints.

get_available_singlesgasci_utilFunction

@brief Get all single excitated determinants from det_I that are allowed under GAS constraints.

get_BasisFnSystemDataInterface
get_bathlattice_modFunction
get_bit_excitationexcitation_typesSubroutine

Create canonical excitation from ilutI to ilutJ where the excitation level is already known.

get_bit_excitmatDetBitOpsSubroutine
get_capacity_hel_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_hel_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int32_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int32_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int64_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int64_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_int_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_real_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_real_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_token_1Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_capacity_token_2Dgrowing_buffersFunction

@brief Returns the capacity of the buffer along the last dimension.

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get_cmax_allgasciFunction

Returns the maximum particle number for all GAS spaces.

get_cmax_igasciFunction

Returns the maximum particle number for a given GAS space.

get_cmin_allgasciFunction

Returns the minimum particle number for all GAS spaces.

get_cmin_igasciFunction

Returns the minimum particle number for a given GAS space.

get_compositionsgasci_supergroup_indexFunction

Get the ordered compositions of n into k summands.

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get_con_amp_trial_spacesearchingSubroutine
get_contact_umat_elgen_coul_ueg_modFunction
get_contact_umat_el_3b_sapgen_coul_ueg_modFunction
get_contact_umat_el_3b_spgen_coul_ueg_modFunction
get_core_runcore_space_utilFunction
get_corespace_from_bufreal_time_procsSubroutine
get_cumulative_listgasci_utilInterface
get_cumulative_listgasci_disconnectedInterface
get_cumulative_list_Excite_1_tgasci_utilFunction

@brief Build up a cumulative list of matrix elements.

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get_cumulative_list_Excite_1_tgasci_disconnectedFunction
get_cumulative_list_Excite_2_tgasci_utilFunction

@brief Build up a cumulative list of matrix elements.

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get_cumulative_list_Excite_2_tgasci_disconnectedFunction
get_current_alpha_from_cachereal_time_procsSubroutine
get_current_lineinput_parser_modFunction

Return the current line (if defined)

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get_det_blockload_balance_calcnodesFunction
get_det_mslanczos_generalFunction
get_determinantglobal_det_dataFunction
get_diag_helemen_rs_hubreal_space_hubbardFunction
get_diag_helemen_rs_hub_transcorr_hopreal_space_hubbardFunction
get_diag_helemen_rs_hub_transcorr_spinreal_space_hubbardFunction
get_diag_helement_heisenbergtJ_modelFunction
get_diag_helement_k_sp_hubk_space_hubbardFunction
get_diagonal_matelmatel_getterFunction
get_double_helem_rs_hub_transcorrreal_space_hubbardFunction
get_double_occupancydouble_occ_modFunction
get_elem_denseLMat_classFunction

Get an element of the 6-index integrals from the densely stored container @param[in] index position of the element @return element value of the element

get_elem_sparseLMat_classFunction

Retrieve an element from the 6-index integrals stored in sparse format @param[in] index contiguous index of the element to be retrieved @return element value of the element with the given contiguous index

get_ests_from_spawnsreplica_estimatesSubroutine
get_ests_from_spawns_simplereplica_estimatesSubroutine
get_excc_amplitudesFunction
get_exact_spectrumexact_spectrumSubroutine
get_excit_detailsdirect_ciSubroutine
get_excit_level_from_excitInfoguga_excitationsFunction
get_excitationexcitation_typesInterface
get_excitation_newexcitation_typesSubroutine

Create an excitation from nI to nJ where the excitation level is already known.

get_excitation_oldexcitation_typesSubroutine
get_file_nameinput_parser_modFunction

Return the file name (if defined)

get_filenamesdt_amplitudesFunction
get_first_supergroupgasci_supergroup_indexFunction

Return the first supergroup

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get_forced_zero_doubleguga_matrixElementsFunction
get_free_unitutil_modFunction
get_GAS_size_allgasciFunction

Returns the sizes for all GAS spaces.

get_GAS_size_igasciFunction

Returns the size of the i-th GAS space in number of spin orbitals.

get_GAS_size_idxgasciFunction

Returns the sizes for GAS spaces specified in idx.

get_guga_integral_contribguga_excitationsFunction
get_guga_integral_contrib_spatguga_excitationsFunction
get_H_matguga_write_H_matrixFunction
get_hdiag_bare_hphfhdiag_from_excitFunction
get_hdiag_from_doub_excithdiag_from_excitFunction
get_hdiag_from_excithdiag_from_excitFunction
get_hdiag_from_sing_excithdiag_from_excitFunction
get_heisenberg_exchangetJ_modelFunction
get_helementDeterminantsInterface
get_helement_compatDeterminantsFunction
get_helement_det_onlyDeterminantsFunction
get_helement_excitDeterminantsFunction
get_helement_heisenbergtJ_modelInterface
get_helement_heisenberg_ex_mattJ_modelFunction
get_helement_heisenberg_generaltJ_modelFunction
get_helement_k_space_hubk_space_hubbardInterface
get_helement_k_space_hub_ex_matk_space_hubbardFunction
get_helement_k_space_hub_generalk_space_hubbardFunction
get_helement_latticelattice_modInterface
get_helement_lattice_ex_mat_wrapperlattice_modFunction
get_helement_lattice_general_wrapperlattice_modFunction
get_helement_normalDeterminantsFunction
get_helement_rs_hubreal_space_hubbardInterface
get_helement_rs_hub_ex_matreal_space_hubbardFunction
get_helement_rs_hub_generalreal_space_hubbardFunction
get_helement_tJtJ_modelInterface
get_helement_tJ_ex_mattJ_modelFunction
get_helement_tJ_generaltJ_modelFunction
get_highest_popanalyse_wf_symmetrySubroutine
get_highest_pop_nodeanalyse_wf_symmetrySubroutine
get_hub_umat_elgen_coul_ueg_modFunction
get_iGASgasciFunction

Returns the GAS space for a given spin orbital index.

get_impuritieslattice_modFunction
get_indcc_amplitudesFunction
get_indexlattice_modFunction
get_indexutil_modFunction

@brief Get the index in the binomial_lookup_table

get_info_entryguga_pchb_classFunction
get_initiator_flagbit_repsFunction
get_initiator_flag_by_runbit_repsFunction
get_is_connectedgasciFunction

Query if there are connected GAS spaces under the GAS specification.

get_ispnexcit_gens_int_weightedFunction
get_ispnlattice_models_utilsFunction
get_iter_occ_totglobal_det_dataInterface
get_iter_occ_tot_allglobal_det_dataFunction
get_iter_occ_tot_sglglobal_det_dataFunction
get_j_optk_space_hubbardFunction
get_k_veclattice_modFunction
get_last_supergroupgasci_supergroup_indexFunction

Return the last supergroup

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get_last_tgtexcitation_typesInterface

Get the last target of a non trivial excitation.

get_last_tgt_Excite_1_texcitation_typesFunction
get_last_tgt_Excite_2_texcitation_typesFunction
get_last_tgt_Excite_3_texcitation_typesFunction
get_length_aim_chainlattice_modFunction
get_length_aim_starlattice_modFunction
get_length_chainlattice_modFunction
get_length_cubelattice_modFunction
get_length_rectlattice_modFunction
get_length_starlattice_modFunction
get_lexicographicDeterminantDataSubroutine
get_lmat_elLMat_modFunction
get_lmat_el_uaLMat_modFunction
get_lmat_uagen_coul_ueg_modFunction
get_lmat_ueggen_coul_ueg_modFunction
get_lu_table_sizelattice_modSubroutine
get_mat_elementgasci_disconnectedInterface
get_mat_element_Excite_1_tgasci_disconnectedFunction
get_mat_element_Excite_2_tgasci_disconnectedFunction
get_max_allgasciFunction

Returns the maximum particle number for all GAS spaces.

get_max_GAS_sizegasciFunction

Returns the size of the largest GAS space.

get_max_igasciFunction

Returns the maximum particle number for a given GAS space.

get_max_ratioglobal_det_dataFunction
get_min_allgasciFunction

Returns the minimum particle number for all GAS spaces.

get_min_igasciFunction

Returns the minimum particle number for a given GAS space.

get_missing_electc_three_body_excitgenSubroutine
get_n_bathlattice_modFunction
get_n_impslattice_modFunction
get_n_SDsgasci_utilFunction

Return the number of Slater-determinants. These are the number of alpha/beta electrons and the number of spatial orbitals per GAS space

get_n_supergroupsgasci_supergroup_indexFunction

Get the number of possible supergroups.

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get_namelattice_modFunction
get_namegasciFunction
get_nanbasic_float_mathFunction
get_nconnect_maxlattice_modFunction
get_ndimlattice_modFunction
get_neg_spawnsglobal_det_dataFunction
get_neighbors_latticelattice_modFunction
get_neighbors_sitelattice_modFunction
get_nElgasci_supergroup_indexFunction
get_nGASgasciFunction

Returns the total number of GAS spaces.

get_nOrbsgasciFunction
get_nsiteslattice_modFunction
get_num_neighbors_latticelattice_modFunction
get_num_neighbors_sitelattice_modFunction
get_num_spawnsbit_repsFunction
get_occ_neighborslattice_models_utilsFunction
get_off_diagonal_matelmatel_getterFunction
get_offdiag_helement_heisenbergtJ_modelFunction
get_offdiag_helement_k_sp_hubk_space_hubbardFunction
get_offdiag_helement_rs_hubreal_space_hubbardFunction
get_offdiag_helement_tJtJ_modelFunction
get_one_body_diagk_space_hubbardInterface
get_one_body_diag_kveck_space_hubbardFunction
get_one_body_diag_symk_space_hubbardFunction
get_open_shellSD_spin_purification_modFunction

Return only the SOMOs.

get_opp_spinlattice_models_utilsFunction
get_optimal_correlation_factorreal_space_hubbardFunction
get_orb_from_k_veclattice_modFunction
get_orb_from_kpointslattice_models_utilsFunction
get_orb_from_kpoints_threelattice_models_utilsFunction
get_orb_from_pooltc_three_body_excitgenSubroutine

Randomly pick an orbital from a pre-arranged pool of possible orbitals @param[inout] tgt array of size 3, contains the target orbitals @param[in] pool array containing the available orbitals to pick from @param[in] nPicked number of already picked orbitals @param[inout] pgen probabaility of choosing this orbital

get_orb_idxgasciFunction

Returns the i-th spin orbital in the iGAS GAS space.

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get_orbs_from_excit_infoguga_excitationsSubroutine
get_paired_cc_indexcit_gens_int_weightedFunction
get_pchb_integral_contribguga_pchb_classFunction
get_PCHB_weightgasci_pchb_doubles_select_particlesFunction

If there are three-body excitations, the double excitations actually become determinant-dependent. This function returns a fake determinant independent value in all cases, but evaluating exc for the reference determinant.

get_permutationsutil_modFunction

@brief Create all possible permutations of [1, …, n]

get_pgengasci_discardingFunction
get_pgen_PC_FastWeightedParticles_tgasci_pchb_doubles_select_particlesFunction

Calculates

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get_pgen_PC_FullyWeightedParticles_tgasci_pchb_doubles_select_particlesFunction

Calculates

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get_pgen_PC_WeightedParticles_tgasci_pchb_doubles_select_particlesFunction

Calculates

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get_pgen_pick_biased_elecsexcit_gens_int_weightedFunction

@brief Return the pgen for pick_biased_elecs

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get_pgen_pick_hole_from_active_spacegasci_disconnectedFunction
get_pgen_pick_weighted_holegasci_disconnectedFunction
get_pgen_sdexcitation_generatorsFunction
get_pgen_UniformParticles_tgasci_pchb_doubles_select_particlesFunction

Calculates

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get_pops_iterglobal_det_dataFunction
get_pops_sumglobal_det_dataFunction
get_pops_sum_fullglobal_det_dataFunction
get_pos_spawnsglobal_det_dataFunction
get_possible_holesgasciFunction

Return the possible holes where a particle can be created under GAS constraints.

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get_preceeding_oppositesguga_bitRepOpsFunction
get_probCDF_sampling_modFunction

Get the probability of a given value val.

get_prob_AliasSampler_taliasSamplingFunction

Returns the probability to draw tgt from this sampler @param[in] tgt the number for which we request the probability of sampling @param[out] prob the probability of drawing tgt with the sample routine

get_proj_e_for_preconditionerreplica_estimatesSubroutine
get_qmc_trial_weightsinitial_trial_statesSubroutine
get_r_veclattice_modFunction
get_rand_orbtc_three_body_excitgenSubroutine
get_rangeinput_parser_modFunction

Parse a string into a range of integers.

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get_rayleigh_quotientlanczos_generalFunction
get_shift_intglobal_det_dataFunction
get_sign_opadi_referencesFunction
get_single_helem_rs_hub_transcorrreal_space_hubbardFunction
get_single_parityDetBitOpsFunction
get_site_indexlattice_modFunction
get_sizeCDF_sampling_modFunction

Return the number of probabilites.

get_size_hel_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_hel_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int32_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int32_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int64_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int64_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_int_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_real_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_real_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_token_1Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_size_token_2Dgrowing_buffersFunction

@brief Returns the number of already stored elements in the buffer along the last dimension.

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get_spatorb_idx_modFunction

Return the spatial orbital of iorb

get_spawn_popglobal_det_dataFunction
get_spawn_rateglobal_det_dataFunction
get_spin_density_neighborslattice_models_utilsFunction
get_spin_opp_neighborslattice_models_utilsFunction
get_spinorb_neighbors_latlattice_modFunction
get_state_mslanczos_generalFunction
get_supergroup_idxgasci_supergroup_indexFunction
get_supergroup_idxglobal_det_dataFunction
get_supergroup_idx_detgasci_supergroup_indexFunction

Calculate the supergroup index for a determinant nI

get_supergroupsgasci_supergroup_indexFunction

Get the ordered compositions of n into k summands constrained by cumulative minima and maxima.

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get_symlattice_modFunction
get_sym_from_klattice_modFunction
get_tau_intglobal_det_dataFunction
get_tgt_symtc_three_body_excitgenFunction

Determine the symmetry of the third orbital @param[in] tgt array of size 3, the first two entries are two orbitals to excite to @param[in] src array of size 3, the three orbitals excited from @return sym symmetry of the last orbital to excite to

get_threshold_based_SIsadi_referencesSubroutine
get_tot_partsreal_time_procsFunction
get_tot_spawnsglobal_det_dataFunction
get_total_timetiming_neciFunction
get_total_timetiming_neciFunction
get_tranformation_matrixunit_test_helpersFunction
get_ueg_umat_elgen_coul_ueg_modFunction
get_umat_el_comporb_notspinorbsIntegrals_neciFunction
get_umat_el_comporb_spinorbsIntegrals_neciFunction
get_umat_el_fixlz_notspinorbsIntegrals_neciFunction
get_umat_el_fixlz_storespinorbsIntegrals_neciFunction
get_umat_el_heisenbergtJ_modelFunction
get_umat_el_hubreal_space_hubbardFunction
get_umat_el_normalIntegrals_neciFunction
get_umat_heisenberg_spin_freetJ_modelFunction
get_umat_kspacek_space_hubbardFunction
get_umat_rs_hub_transreal_space_hubbardFunction
get_unique_filenameutil_modSubroutine
get_unoccupiedgasci_singles_pc_weightedSubroutine

Return a bitmask and enumeration of the unoccupied spin orbitals.

get_unoccupiedgasci_pchb_doubles_spinorb_fullyweightedSubroutine

Return a bitmask and enumeration of the unoccupied spin orbitals.

get_weightbit_rep_dataFunction
get_weightgasci_singles_pc_weightedFunction
get_weight_and_infoguga_pchb_classSubroutine
getAlphalanczos_generalFunction
getBetalanczos_generalFunction
GetBitExcitationDetBitOpsSubroutine
GETCACHEDUMATELUMatCacheFunction
GETCACHEINDEXUMatCacheSubroutine
GETCACHEINDEXSTATESUMatCacheSubroutine
GetCommMPI_wrapperSubroutine
getDeltaBguga_bitRepOpsFunction
GetDF2EIntreaddf.F90Subroutine
GetDFIndexreaddf.F90Function
getDoubleContributionguga_dataFunction
getDoubleMatrixElementguga_dataSubroutine
GetElecPosIdentifierSymExcit4Function
getEScaleAnnihilationModSubroutine
GETEXCITATIONexcit_modSubroutine
getExcitation_gugaguga_bitRepOpsSubroutine
getExcitationRangeMaskguga_bitRepOpsFunction
getExcitationTypebit_repsFunction
GETFCIBASISread_fciSubroutine
GetH0ElementDeterminantsSubroutine
GetH0Element3DeterminantsFunction
GetH0Element4DeterminantsFunction
GetH0ElementDCCorrRhoElement.F90Subroutine
GETHELEMENTcalcrho_modFunction
gethelement2tscrtransf_modFunction
getHistIndexfcimc_outputFunction

For a given value, get the position in a histogram of given window sizes @param[in] val value to get the position @param[in] minVal smallest value appearing in the histogram @param[in] nPoints number of bins in the histogram @param[in] windowSize size of each bin @return ind index of val in the histogram

GetHolePosIdentifierSymExcit4Function
gethostnamepar_internalInterface
GETIRREPDECOMPsym_modFunction
GetLzsym_modSubroutine
getMinus_doubleguga_matrixElementsFunction
getMinus_fullStartguga_matrixElementsFunction
getMinus_overlapLoweringguga_excitationsFunction
getMinus_overlapRaisingguga_excitationsFunction
getMinus_semiStartguga_matrixElementsFunction
getMinus_singleguga_matrixElementsFunction
getMixedFullStopguga_dataSubroutine
getMP2EParallel_CalcSubroutine
GetNewTMatElOneEIntsFunction
getPlus_doubleguga_matrixElementsFunction
getPlus_fullStartguga_matrixElementsFunction
getPlus_overlapLoweringguga_excitationsFunction
getPlus_overlapRaisingguga_excitationsFunction
getPlus_semiStartguga_matrixElementsFunction
getPlus_singleguga_matrixElementsFunction
GetPosIdentifierSymExcit4Function
GetProcElectronspar_internalSubroutine
getProjEOffsetfcimc_outputSubroutine
GetPropIntElOneEIntsFunction
GetPropIntsrdm_integral_fnsFunction
getRDMCorrectionTermrdm_generalFunction
GETRHOEPSCalc.F90Function
getSingleMatrixElementguga_dataFunction
getSpatialOccupationguga_bitRepOpsFunction
getSpinIndexutil_modFunction
GETSYMsym_modSubroutine
getsym_wrappersym_modSubroutine
GETSYMDEGENsym_modSubroutine
GetSymExcitCountsymexcit.F90Subroutine
GETSYMTMATSIZEsym_modSubroutine
GetTMatElOneEIntsFunction
GETTRTMATELscrtransf_modSubroutine
GETTRUMATELscrtransf_modSubroutine
GetUEGKEDeterminantsSubroutine
GetUMatEl2Integrals_neciFunction
GetUMatSizeUMatCacheSubroutine
getZero_doubleguga_matrixElementsFunction
getZero_fullStartguga_matrixElementsFunction
glimpseinput_parser_modFunction

Return the next Token.

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global_most_populated_statessemi_stoch_procsSubroutine

@brief Return the most populated states over all processors.

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gndtsgndts_modSubroutine
gndts_all_sym_this_procgndts_modSubroutine
gndts_all_sym_this_proc_rgndts_modSubroutine
GNDTS_BLKgndts_blk_modSubroutine
gndts_rgndts_modSubroutine
GoToNextElecIndicesSymExcit4Subroutine
GoToNextHoleIndicesSymExcit4Subroutine
GoToNextRankSymExcit4Subroutine
GRAMSCHMIDT_NECIOrthonorm_modSubroutine
GTIDUMatCacheFunction
gtSpinpcpp_excitgenFunction
guess_target_nrefadi_referencesFunction
guga_matelguga_pluginFunction
hgasci_singles_pc_weightedFunction

Return the 1el integral

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h5t_complex_thdf5_utilSubroutine
h5t_complex_thdf5_utilSubroutine
halt_timertiming_neciSubroutine
halt_timertiming_neciSubroutine
has_enough_roomgasci_supergroup_indexFunction
hash_functionindex_rhashFunction

Get the hash value for an arbitrary input value @param index input value to get the hash value for

hash_search_trialsearchingSubroutine
hash_table_lookuphashInterface
hash_table_lookup_int_32hashSubroutine
hash_table_lookup_int_64hashSubroutine
HasKPointsUMatCacheFunction
HDIAG_CPPrhodiag_modFunction
HDIAG_necihdiag_modSubroutine

.. Diagonalize

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HFDoCalcHFCalcSubroutine
HFLINMIXhfbasis_modSubroutine
HFROTMIXhfbasis_modSubroutine
hidden_stop_allerror_handling_neci_impls.F90Subroutine
hidden_stop_allerror_handling_neci_impls.F90Subroutine
hidden_stop_allerror_handling_neciInterface
hidden_stop_allerror_handling_neciInterface
HistAnnihilEventAnnihilationModSubroutine
HistInitPopulationsFciMCLoggingModSubroutine
HistNatOrbEvaluesNatOrbsModSubroutine
histogram_lMatLMat_classSubroutine

Generate a histogram of the 6-index integrals and write it to stdout

hop_transcorr_factorreal_space_hubbardFunction
hphf_diag_helementhphf_integralsFunction
hphf_off_diag_helementhphf_integralsInterface
hphf_off_diag_helement_normhphf_integralsFunction
hphf_off_diag_helement_opthphf_integralsFunction
hphf_off_diag_helement_spawnhphf_integralsFunction
hphf_off_diag_special_casehphf_integralsFunction
hphf_signhphf_integralsFunction
hphf_spawn_signhphf_integralsFunction
hubbard_find_tau_from_refdet_conntau_main_implsSubroutine
hubbard_find_tau_from_refdet_conntau_main_implsSubroutine
HUBKINhubbard_modSubroutine
HUBKINNhubbard_modSubroutine
icmpdetscalcrho_modFunction
identify_excitationguga_bitRepOpsFunction
idxPreSortsdt_amplitudesSubroutine
IFINDBASISFNhfbasis_modFunction
igetexcitlevelcalcrho_modFunction
igetexcitlevel_calcrho_modFunction
IGetExcitLevel_2calcrho_modFunction
ilut_exciteexcitation_typesInterface
ilut_gtDetBitOpsFunction
ilut_ltDetBitOpsFunction
ilut_nifd_pointer_assignhistSubroutine
impliesutil_modFunction

@brief The logical operator P => Q

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increase_ex_levlguga_mainFunction
increase_spawn_counterbit_repsSubroutine
IncrementIndexSymExcit4Subroutine
IncrSymsym_modSubroutine
ind1cc_amplitudesFunction
ind2cc_amplitudesFunction
indexer_get_supergroupsgasci_supergroup_indexFunction

Get the ordered compositions of n into k summands constrained by cumulative minima and maxima.

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initpchb_excitgenSubroutine
initgasci_discardingSubroutine
initgasci_singles_pc_weightedSubroutine
init_AliasSampler_taliasSamplingSubroutine

load the probability distribution from arr into this we only use this in the sampler array, but fortran has no friend classes, so its public @param[in] arr array containing the (not necessarily normalized) probabilities we want to use for sampling

init_AliasTable_taliasSamplingSubroutine

Set the bias and alias values for each value in range @param[in] arr - array containing the (not necessarily normalized) probabilities we want to use for sampling

init_back_spawnback_spawnSubroutine
init_basis_vecslattice_modSubroutine
init_basis_vecs_chainlattice_modSubroutine
init_basis_vecs_rectlattice_modSubroutine
init_basis_vecs_rect_baselattice_modSubroutine

Base function for setting up a the basis vector array for rectangular lattices (extracted from the previous init_basis_vecs_rect) @param[in] l Maximal number of unit vectors to be combined into a basis vector

init_basis_vecs_tiltedlattice_modSubroutine
init_bit_repbit_repsSubroutine
init_cc_amplitudescc_amplitudesSubroutine
init_cc_hashcc_amplitudesSubroutine
init_cepa_shiftscepa_shiftsSubroutine
init_ciCoeffsdt_amplitudesSubroutine
init_cont_timefcimc_initialisationSubroutine
init_current_trial_ampstrial_wf_genSubroutine
init_davidson_ssdavidson_semistochSubroutine
init_dispersion_rel_cachelattice_modSubroutine
init_double_occ_outputdouble_occ_modSubroutine
init_doubleWeightguga_matrixElementsFunction
init_en_pert_trdm_data_utilsSubroutine
init_exact_diagexact_diagSubroutine
init_exact_spectrumexact_spectrumSubroutine
init_exc_gen_classexc_gen_classesSubroutine
init_excit_gen_storeGenRandSymExcitNUModSubroutine
init_excitgen_testunit_test_helper_excitgenSubroutine
init_fcimc_fn_pointersfcimc_initialisationSubroutine

ptr1 => ptr2 T ptr1, ptr2; ptr1 = ptr2; ptr1 = ptr2 ptr1 = ptr2;

init_forced_end_exchange_weightguga_excitationsFunction
init_forced_end_semistart_weightguga_excitationsFunction
init_freeze_buffersLMat_freezeSubroutine

Initialize the local storage for the diagonal and one-electron terms (two-electron terms are shared memory). This is called before reading in the 6-index integrals

init_ftlmftlm_neciSubroutine
init_fullDoubleWeightguga_excitationsFunction
init_fullStartWeightguga_matrixElementsFunction
init_gdata_iogdata_ioSubroutine
init_gen_rand_fwrapperdSFMT_interfaceInterface
init_gen_rand_fwrapperdSFMT_interfaceInterface
init_generate_connected_spaceenumerate_excitationsSubroutine
init_get_helement_heisenbergtJ_modelSubroutine
init_get_helement_heisenberg_gugatJ_modelSubroutine
init_get_helement_hubbardreal_space_hubbardSubroutine
init_get_helement_k_space_hubk_space_hubbardSubroutine
init_get_helement_tjtJ_modelSubroutine
init_get_helement_tj_gugatJ_modelSubroutine
init_getumatel_fn_pointersIntegrals_neciSubroutine
init_global_det_dataglobal_det_dataSubroutine
init_gugaguga_initSubroutine
init_guga_bitrepguga_bitRepOpsSubroutine
init_guga_data_procPtrsguga_dataSubroutine
init_guga_heisenberg_modeltJ_modelSubroutine
init_guga_orbital_pickersguga_initSubroutine
init_guga_pchb_excitgenguga_pchb_excitgenSubroutine
init_guga_pluginguga_pluginSubroutine
init_guga_tJ_modeltJ_modelSubroutine
init_GugaAliasSampler_tguga_pchb_classSubroutine
init_hash_tablehashSubroutine
init_heisenberg_modeltJ_modelSubroutine
init_hel_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_hel_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_hist_excit_tofromhistSubroutine
init_hist_tau_searchtau_search_histSubroutine
init_hist_tau_searchtau_search_histSubroutine
init_hop_cache_boundslattice_modSubroutine
init_hop_trancorr_fac_cached_vecreal_space_hubbardSubroutine
init_hopping_transcorrreal_space_hubbardSubroutine
init_initiator_spaceinitiator_space_procsSubroutine
init_int32_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_int32_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_int64_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_int64_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_int_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_int_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_k_space_hubbardk_space_hubbardSubroutine
init_kp_fciqmckp_fciqmc_initSubroutine
init_kp_fciqmc_iterkp_fciqmc_initSubroutine
init_kp_fciqmc_repeatkp_fciqmc_initSubroutine
init_latticelattice_modSubroutine
init_load_balanceload_balanceSubroutine
init_local_spin_measurelocal_spinSubroutine
init_local_spin_outputlocal_spinSubroutine
init_mol_tc_biasestc_three_body_excitgenSubroutine
init_normfcimc_initialisationSubroutine
init_one_rdm_trdm_data_utilsSubroutine
init_overlap_buffersreal_time_initSubroutine
init_PC_WeightedParticles_tgasci_pchb_doubles_select_particlesSubroutine
init_pcpp_doubles_excitgenpcpp_excitgenSubroutine
init_pcpp_excitgenpcpp_excitgenSubroutine
init_pcpp_singles_excitgenpcpp_excitgenSubroutine
init_perturbation_annihilationperturbationsSubroutine
init_perturbation_creationperturbationsSubroutine
init_probs_AliasSampler_taliasSamplingSubroutine

load the probability distribution from arr into this%probs @param[in] arr array containing the (not necessarily normalized) probabilities we want to use for sampling

init_rdm_definitions_trdm_data_utilsSubroutine
init_rdm_estimates_trdm_estimatorsSubroutine
init_rdm_list_trdm_data_utilsSubroutine
init_rdm_spawn_trdm_data_utilsSubroutine
init_rdmsrdm_generalSubroutine
init_real_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_real_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_real_space_hubbardreal_space_hubbardSubroutine
init_real_time_calc_singlereal_time_initSubroutine
init_real_time_iterationreal_timeSubroutine
init_replica_arraysreplica_dataSubroutine
init_semi_stochasticsemi_stoch_genSubroutine
init_semiStartWeightguga_matrixElementsFunction
init_signalsneci_signalsSubroutine
init_signalsneci_signalsSubroutine
init_signals_helperneci_signalsInterface
init_signals_helperneci_signalsInterface
init_singleOverlapLoweringguga_excitationsFunction
init_singleOverlapRaisingguga_excitationsFunction
init_singleWeightguga_matrixElementsFunction
init_sitelattice_modSubroutine
init_sites_aim_chainlattice_modSubroutine
init_sites_aim_starlattice_modSubroutine
init_sites_chainlattice_modSubroutine
init_sites_cubelattice_modSubroutine
init_sites_hexagonallattice_modSubroutine
init_sites_kagomelattice_modSubroutine
init_sites_olelattice_modSubroutine
init_sites_rectlattice_modSubroutine
init_sites_starlattice_modSubroutine
init_sites_sujunlattice_modSubroutine
init_sites_tiltedlattice_modSubroutine
init_sites_triangularlattice_modSubroutine
init_spat_doub_occ_statsdouble_occ_modSubroutine
init_spectral_lanczosspectral_lanczosSubroutine
init_spin_diff_outputdouble_occ_modSubroutine
init_spin_free_tmatreal_space_hubbardSubroutine
init_spin_measurementsdouble_occ_modSubroutine
init_symmetry_statesanalyse_wf_symmetrySubroutine
init_tautau_mainInterface
init_tautau_mainInterface
init_tau_search_conventionaltau_search_conventionalSubroutine
init_tau_search_conventionaltau_search_conventionalSubroutine
init_three_body_const_matk_space_hubbardSubroutine
init_timingtiming_neciSubroutine
init_timingtiming_neciSubroutine
init_tJ_modeltJ_modelSubroutine
init_tmatreal_space_hubbardSubroutine
init_tmat_kspacek_space_hubbardSubroutine
init_tmat_rs_hub_spin_transcorrreal_space_hubbardSubroutine
init_token_1Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_token_2Dgrowing_buffersSubroutine

@brief Set up the re-sizeable array (buffer) with a given start size and grow_factor.

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init_trial_wftrial_wf_genSubroutine
init_two_body_trancorr_fac_matrixk_space_hubbardSubroutine
init_umat_rs_hub_transcorrreal_space_hubbardSubroutine
init_var_spacesemi_stoch_genSubroutine
init_verlet_iterationverlet_auxSubroutine
init_verlet_sweepverlet_auxSubroutine
InitDaltonBasisreaddf.F90Subroutine
InitDavidsonCalcdavidson_neciSubroutine
InitDFBasisreaddf.F90Subroutine
InitExcitGenSessionSymExcit4Function
InitExcitVecsSymExcit4Subroutine
InitFCIMC_CASCAS_distribution_initSubroutine
InitFCIMC_CSFfcimc_initialisationSubroutine
InitFCIMC_HFfcimc_initialisationSubroutine
InitFCIMC_HF_orthogfcimc_initialisationSubroutine
InitFCIMC_MP1fcimc_initialisationSubroutine
InitFCIMC_popsPopsfileModSubroutine
InitFCIMC_trialfcimc_initialisationSubroutine
InitFCIMCCalcParfcimc_initialisationSubroutine
INITFINDXIcpmdstub_modSubroutine
INITFOUinit_coul_modSubroutine
INITFOU2Dinit_coul2D_modSubroutine
INITFROMFCIDread_fciSubroutine
InitHamiltonianCalchamiltonian_linalgSubroutine
InitHistInitPopsFciMCLoggingModSubroutine
InitHistMinfcimc_helperSubroutine
initialise_ras_spacerasSubroutine
initialise_shared_rhtshared_rhashInterface
initialise_shared_rht_explshared_rhashSubroutine

Explicit initializer for shared read-only hash-tables that allows to set the determinant size @param[in] ilut_list list of iluts to be indexed by the hash table @param[in] space_size size of the index space @param[out] hash_table shared read-only hashtable to index the ilut_list @param[in] det_size size of the determinants encoded in ilut_list (for convenience) @param[out] ht_size the size of the hash table, has to be specified herer!

initialise_shared_rht_implshared_rhashSubroutine

Default initializer for shared read-only hash-tables, that defaults the determinant size to the number of electrons. This sets up a hash table storing the position of iluts in a given list, such that lookup is done with the shared_rht_lookup function that supports iluts @param[in] ilut_list list of iluts to be indexed by the hash table @param[in] space_size size of the index space @param[out] hash_table shared read-only hashtable to index the ilut_list @param[out] ht_size optional, the size of the hash table. Defaults to space_size

initialize_c_cachesadi_referencesSubroutine
initialize_corespace_constructionreal_time_initSubroutine
initialize_excit_tablek_space_hubbardSubroutine
initialize_lu_tablelattice_modSubroutine
initializeLMatPtrsLMat_modSubroutine
initiator_criteriumfcimc_helperFunction
InitLanczosCalclanczos_generalSubroutine
InitLocalOrbsRotateOrbsModSubroutine
InitMemoryManagerMemoryManagerSubroutine
InitMemoryManagerMemoryManagerSubroutine
InitOrbitalSeparationRotateOrbsModSubroutine

Second fill SymLabelCounts2_rot. - the first 8 places of SymLabelCounts2_rot(1,:) and SymLabelCounts2_rot(2,:) refer to the occupied orbitals - and the second 8 to the virtuals.

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InitRIBasisreadri.F90Subroutine
InitRotCalcRotateOrbsModSubroutine
initSltCndPtrsltcnd_modSubroutine
InitSymmArraysRotateOrbsModSubroutine
inner_producthamiltonian_linalgInterface
inner_product_complexhamiltonian_linalgFunction
inner_product_realhamiltonian_linalgFunction
inpgetexcitationsCalc.F90Subroutine
inpgetmethodCalc.F90Subroutine
inside_bzlattice_modFunction
inside_bz_2dlattice_modFunction
inside_bz_chainlattice_modFunction
inside_bz_explicitlattice_modFunction
inside_bz_olelattice_modFunction
int32_fmtfmt_utilsFunction
int32_fmtfmt_utilsFunction
int32_to_strfortran_stringsFunction
int32_to_strfortran_stringsFunction
int64_fmtfmt_utilsFunction
int64_fmtfmt_utilsFunction
int64_to_strfortran_stringsFunction
int64_to_strfortran_stringsFunction
int_fmtfmt_utilsInterface
int_fmtfmt_utilsInterface
int_fmt_localfmt_utilsFunction
int_fmt_localfmt_utilsFunction
IntCleanupIntegrals_neciSubroutine
integrate_frequency_histogram_spectau_search_histSubroutine
integrate_frequency_histogram_spectau_search_histSubroutine
intersect_integer_int32sets_modFunction
intersect_integer_int64sets_modFunction

Return A ∩ B Assume: 1. A and B are sorted. The result will be sorted.

IntFreezeIntegrals_neciSubroutine

C.. At this point, we transform the UMAT and TMAT into a new UMAT and C.. TMAT and Ecore with the frozen orbitals factored in C.. C.. a,b are frozen spinorbitals C.. E’core = Ecore+sum_a t_aa + sum_(a<b) (-) C.. t’_ii = t_ii+ sum_a ( - ) C.. NHG contains the old number of orbitals C.. NBASIS contains the new C.. We need to transform some integrals

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IntFREEZEBASISIntegrals_neciSubroutine

C.. At this point, we transform the UMAT and TMAT into a new UMAT and C.. TMAT and Ecore with the frozen orbitals factored in C.. C.. a,b are frozen spinorbitals C.. E’core = Ecore+sum_a t_aa + sum_(a<b) (-) C.. t’_ii = t_ii+ sum_a ( - ) C.. NHG contains the old number of orbitals C.. NBASIS contains the new C.. We first need to work out where each of the current orbitals will C.. end up in the new set

IntInitIntegrals_neciSubroutine

C.. Real space hubbard C.. we pre-compute the 2-e integrals C.. Generate the 2e integrals (UMAT) C.. we pre-compute the 2-e integrals C.. Generate the 2e integrals (UMAT) C.. Non-periodic hubbard (mom space) C.. Most normal Hubbards C.. The UEG doesn’t store coul integrals C.. We need to init the arrays regardless of whether we’re storing H C..Need to initialise the Fourier arrays C..

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IntReadInputIntegrals_neciSubroutine
inv_k_veclattice_modFunction
inv_k_vec_symbollattice_modFunction
inversionanalyse_wf_symmetryInterface
inversion_orbanalyse_wf_symmetryFunction
inversion_vecanalyse_wf_symmetryFunction
is_allowed_doublegasciFunction

Check if a double excitation is allowed.

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is_allowed_singlegasciFunction

Check if a single excitation is allowed.

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is_allowed_ueg_k_vectorback_spawnFunction
is_bathlattice_modFunction
is_bath_sitelattice_modFunction
is_canonicalexcitation_typesInterface

Return true if the excitation is canonical

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is_canonical_Excite_0_texcitation_typesFunction
is_canonical_Excite_1_texcitation_typesFunction
is_canonical_Excite_2_texcitation_typesFunction
is_canonical_Excite_3_texcitation_typesFunction
is_compatibleguga_bitRepOpsFunction
is_core_statesemi_stoch_procsFunction

Check whether an ilut belongs to the core space @param[in] ilut ilut we want to check @param[in] nI determinant corresponding to this ilut. Redundant, but is passed for performance reasons (decoding is expensive and we likely already know nI at this point) @return t_core true if and only if ilut is in the core space

is_directLMat_freezeFunction

For two positions of indices in a 6-index set, return if these are a direct pair @param[in] one, two integers between 1 and 6 @return t_dir true if the two integers correspond to positions that are direct, i.e. for which the LMat entry is symmetric under exchange of the values

is_impuritylattice_modFunction
is_impurity_sitelattice_modFunction
is_in_initiator_spaceinitiator_space_procsFunction
is_in_list_ilutunit_test_helpersFunction
is_in_refback_spawnFunction
is_in_ref_spatialback_spawnFunction
is_in_virt_maskback_spawnFunction
is_in_virt_mask_spatialback_spawnFunction
is_k_spacelattice_modFunction
is_nanbasic_float_mathFunction
is_openinput_parser_modFunction

Return if a file is open.

is_periodic_aimlattice_modFunction
is_periodic_aim_starlattice_modFunction
is_periodic_chainlattice_modFunction
is_periodic_cubelattice_modFunction
is_periodic_rectlattice_modFunction
is_periodic_starlattice_modFunction
is_periodic_xlattice_modFunction
is_periodic_ylattice_modFunction
is_repeated_pairLMat_freezeFunction

For a set of 6 orbital indices, return whether the pair at a given position is repeated @param[in] indices array of size 6 containing a set of indices indexing an LMat entry @param[in] ct integer between 1 and 3 labeling a position in the index set @return t_dir true if the two indices at the position ct (i.e. ct and ct+step in indices) are the same

is_setsets_modInterface

Check if a given array is a set (ordered and unique elements)

is_set_integer_int32sets_modFunction
is_set_integer_int64sets_modFunction
is_sortedsets_modInterface

Check if V is sorted.

is_sortedexcitation_typesInterface

Return true if all sources and targets are not UNKNOWN.

is_sorted_Excite_0_texcitation_typesFunction
is_sorted_Excite_1_texcitation_typesFunction
is_sorted_Excite_2_texcitation_typesFunction
is_sorted_Excite_3_texcitation_typesFunction
is_sorted_integer_int32sets_modFunction
is_sorted_integer_int64sets_modFunction
is_sorted_real_dpsets_modFunction
is_sorted_real_spsets_modFunction
is_var_statesparse_arraysFunction
IsAllowedHPHFDetBitOpsFunction
IsAOrbSymAllowedGenRandSymExcitNUModFunction
isclosebasic_float_mathInterface
isclose_complex_dpbasic_float_mathFunction

@brief Compare floating point numbers for equality

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isclose_complex_spbasic_float_mathFunction

@brief Compare floating point numbers for equality

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isclose_for_operator_complex_dpbasic_float_mathFunction

Operator functions may only have two arguments.

isclose_for_operator_complex_spbasic_float_mathFunction

Operator functions may only have two arguments.

isclose_for_operator_real_dpbasic_float_mathFunction

Operator functions may only have two arguments.

isclose_for_operator_real_spbasic_float_mathFunction

Operator functions may only have two arguments.

isclose_real_dpbasic_float_mathFunction

@brief Compare floating point numbers for equality

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isclose_real_spbasic_float_mathFunction

@brief Compare floating point numbers for equality

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IsConnectedDet2symexcit.F90Subroutine
IsConnectedDetInternalSymExcit2Subroutine
isDoubleguga_bitRepOpsFunction
IsMomAllowedDetGenRandSymExcitNUModFunction
IsMomAllowedDetAnyParentGenRandSymExcitNUModFunction
IsMomentumAllowedGenRandSymExcitNUModFunction
isProperCSF_bguga_bitRepOpsFunction
isProperCSF_flexibleguga_bitRepOpsFunction
isProperCSF_ilutguga_bitRepOpsInterface
isProperCSF_nIguga_bitRepOpsFunction
isProperCSF_sysguga_bitRepOpsFunction
IsSymAllowedExcitMatsym_general_modFunction
ISUHFDETDeterminantsFunction
isvaliddetexcit_modFunction
iter_diagnosticsfcimc_iter_utilsSubroutine
iterate_cont_timecont_timeSubroutine
iteration_output_wrapperfcimc_iter_utilsSubroutine
joinfortran_stringsFunction

Join an array of tokens into one string

joinfortran_stringsFunction

Join an array of tokens into one string

KALLOWEDsym_modFunction
kMatkMatProjEFunction
kMatOppSpinCorrectionkMatProjEFunction
kMatParSpinCorrectionkMatProjEFunction
known_conflictsshared_rhashFunction

During initialisation, we can only start writing values once the offsets are known. This requires knowledge about the number of conflicts per hash value. This function tells us whether the conflicts have already been counted. @return t_kc true if and only if the conflicts have already been counted.

known_conflictsindex_rhashFunction

During initialisation, we can only start writing values once the offsets are known. This requires knowledge about the number of conflicts per hash value. This function tells us whether the conflicts have already been counted. @return t_kc true if and only if the conflicts have already been counted.

kp_fciqmc_read_inpkp_fciqmc_initSubroutine
KPntSymIntcpmdstub_modSubroutine
ladder_op_excSD_spin_purification_modInterface
ladder_op_exc_Excite_0_tSD_spin_purification_modFunction

Evaluates

ladder_op_exc_Excite_1_tSD_spin_purification_modFunction

Evaluates

ladder_op_exc_Excite_2_tSD_spin_purification_modFunction

Evaluates

ladder_op_exc_Excite_3_tSD_spin_purification_modFunction

Evaluates

LanczosFindGroundEfcimc_helperSubroutine
large_changetau_mainFunction

If the change of old_tau to new_tau is considered large.

large_changetau_mainFunction

If the change of old_tau to new_tau is considered large.

LargestBitSetDetBitOps.F90Subroutine
last_runcore_space_utilFunction
latticelattice_modInterface
lattice_constructorlattice_modFunction
lattice_deconstructorlattice_modSubroutine
LatticeInitSystemSubroutine
LCHKSYMsym_modFunction
LCHKSYMDsym_modFunction
LeaveMemoryManagerMemoryManagerSubroutine
LeaveMemoryManagerMemoryManagerSubroutine
lex_geqorb_idx_modInterface
lex_geqorb_idx_modInterface
lex_gequtil_modFunction
lex_geq_SpatOrbIdx_torb_idx_modFunction
lex_geq_SpinOrbIdx_torb_idx_modFunction
lex_leqorb_idx_modInterface
lex_leqorb_idx_modInterface
lex_lequtil_modFunction
lex_leq_SpatOrbIdx_torb_idx_modFunction
lex_leq_SpinOrbIdx_torb_idx_modFunction
linear_elec_indcc_amplitudesFunction
linear_orb_indcc_amplitudesFunction
linearIndexutil_modFunction
linearShiftFactorFunctionfcimc_pointed_fnsFunction
LINEUPlineup_modSubroutine
LinSearchPartssearchingSubroutine
linspacematrix_utilInterface
linspacematrix_utilInterface
linspace_dpmatrix_utilFunction
linspace_dpmatrix_utilFunction
linspace_spmatrix_utilFunction
linspace_spmatrix_utilFunction
lMat_sizeLMat_classFunction

Return the max. index appearing in this lMat_t (i.e. the number of 6-index integrals) @return size The number of 6-index integrals of this object, depending on the symmetry.

lMatCalcLMat_calcFunction
lMatIndSpinlMat_indexingFunction
lMatIndSymlMat_indexingFunction
lMatIndSymBrokenlMat_indexingFunction
load_orb_permread_fciSubroutine
Local_contains_supergroupgasciFunction

Query wether a supergroup is contained in the GAS space.

Local_get_possible_spacesgasciFunction
Local_is_validgasciFunction

Check if the GAS specification is valid

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Local_write_togasciSubroutine
LocalGASSpec_tgasciInterface
log_death_magnitudetau_mainSubroutine
log_death_magnitudetau_mainSubroutine
log_real_time_iterationreal_timeSubroutine
log_spawnbit_repsSubroutine
log_spawn_magnitudetau_search_conventionalSubroutine
log_spawn_magnitudetau_search_conventionalSubroutine
LogMemAllocMemoryManagerInterface
LogMemAllocMemoryManagerInterface
LogMemAlloc_int32MemoryManagerSubroutine
LogMemAlloc_int32MemoryManagerSubroutine
LogMemAlloc_int64MemoryManagerSubroutine
LogMemAlloc_int64MemoryManagerSubroutine
LogMemDeallocMemoryManagerSubroutine
LogMemDeallocMemoryManagerSubroutine
LogReadInputLoggingSubroutine

This keyword is an improved way to specify the RDM sampling intervals. The syntax is RDMlinspace start n_samples step. The RDMExcitLevel is set to three in this routine.

logTimeCurvereal_time_procsSubroutine
lookupindex_rhashSubroutine

Look up a value in this hash table. Returns whether the value is stored and if yes, where @param[in] index value to be looked up @param[out] pos on return, the position of index if found, else 0 @param[out] t_found on return, true if and only if index was found

lookup_supergroup_idxgasci_supergroup_indexFunction

Use a precomputed supergroup index from global_det_data.

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loop_fileLMat_classSubroutine

Apply the read_op_hdf5 of an lMat to the data in the currently opened file The file will be read chunkwise and the read_op_hdf5 operation applied per chunk @param[in] lMat the lMat object to read the data to

LOWDIN_ORTHOrthonorm_modSubroutine

Lowdin Orthoganalize for any non-singular R, let S=R RT P = S^(-1/2) R is orthogonal. MAT is NxN and is returned as an orthogal matrix R1 and R2 are NxN workspaces

LSYMSYMsym_modFunction
Madelungtermgen_coul_ueg_modSubroutine
make_1e_rdm_hermitianrdm_finalisingSubroutine
make_canonicalexcitation_typesInterface

Canonicalize an excitation and count the necessary swaps

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make_canonical_Excite_0_texcitation_typesSubroutine
make_canonical_Excite_1_texcitation_typesSubroutine
make_canonical_Excite_2_texcitation_typesSubroutine
make_canonical_Excite_3_texcitation_typesSubroutine
make_doubleget_excitSubroutine
make_hermitian_rdmrdm_finalisingSubroutine
make_ilutJlattice_models_utilsFunction
make_singleget_excitSubroutine
make_triplek_space_hubbardSubroutine
makePopSnapshotreal_time_procsSubroutine
ManagingFileReader_tinput_parser_modInterface
map_indicesLMat_freezeSubroutine

Maps a set of six indices from pre-freeze to post-freeze orbital indexing @param indices on entry: array of indices in pre-freeze indexing, on return: same array in post-freeze indexing

map_k_veclattice_modFunction
matrix_diagmatrix_utilFunction
matrix_diagmatrix_utilFunction
matrix_exponentialmatrix_utilFunction
matrix_exponentialmatrix_utilFunction
matrix_inversematrix_utilFunction
matrix_inversematrix_utilFunction
max_partcore_space_utilFunction
MaxSymRepsym_modFunction
measure_double_occ_and_spin_diffdouble_occ_modSubroutine
measure_local_spinlocal_spinSubroutine
merge_ilut_listsverlet_auxSubroutine
merge_spawnreal_time_procsSubroutine
min_partcore_space_utilFunction
minFunA_0_1guga_dataFunction
minFunA_0_1_overR2guga_dataFunction
minFunA_0_2_overR2guga_dataFunction
minFunA_1_0guga_dataFunction
minFunA_1_2guga_dataFunction
minFunA_2_0_overR2guga_dataFunction
minFunA_2_1guga_dataFunction
minFunA_2_1_overR2guga_dataFunction
minFunA_3_1_overR2guga_dataFunction
minFunA_3_2guga_dataFunction
minFunA_3_2overR2guga_dataFunction
minFunA_m1_0guga_dataFunction
minFunA_m1_0_overR2guga_dataFunction
minFunA_m1_1_overR2guga_dataFunction
minFunB_0_2guga_dataFunction
minFunBplus1guga_dataFunction
minFunBplus2guga_dataFunction
minFunC_0guga_dataFunction
minFunC_2guga_dataFunction
minFunD_0guga_dataFunction
minFunD_1guga_dataFunction
minFunOverB_0_R2guga_dataFunction
minFunOverB_1guga_dataFunction
minFunOverB_2guga_dataFunction
minFunOverB_2_R2guga_dataFunction
minFunOverR2guga_dataFunction
minFunSqrt2guga_dataFunction
MinSymRepsym_modFunction
minus_start_doubleguga_matrixElementsFunction
minus_start_singleguga_matrixElementsFunction
minus_staying_doubleguga_matrixElementsFunction
minus_staying_singleguga_matrixElementsFunction
minus_switching_doubleguga_matrixElementsFunction
minus_switching_singleguga_matrixElementsFunction
mirroranalyse_wf_symmetryInterface
mirror_orbanalyse_wf_symmetryFunction
mirror_vecanalyse_wf_symmetryFunction
mixedFullStartguga_excitationsSubroutine
mixedFullStartStochasticguga_excitationsSubroutine
mixedFullStopguga_excitationsSubroutine
mixedFullStopStochasticguga_excitationsSubroutine
ModifyMomentumDeterminantsSubroutine
molcas_signguga_rdmFunction

Gives me the sign to fill the anti-symmetric molcas RDM with

molpro_ci_coeffsdt_amplitudesSubroutine
MolproPluginInitMolproPluginSubroutine
MolproPluginResultMolproPluginSubroutine
MolproPluginTermMolproPluginSubroutine
MOMPBCSYMsym_modSubroutine
move_blockload_balanceSubroutine
move_dp_1d_dataset_bufferhdf5_utilSubroutine
move_dp_1d_dataset_bufferhdf5_utilSubroutine
move_overlap_blockreal_time_auxSubroutine
move_particles_cumulgasci_supergroup_indexFunction

Move particles from src -> tgt and as many particles as possible from the right of tgt.

move_particles_localgasci_supergroup_indexFunction

Move particles from src -> tgt and as many particles as possible from the right of tgt.

MoveFCIMCStatsFilesfcimc_initialisationSubroutine
MPIAllGatherParallel_neciInterface
MPIAllGatherpar_internal_intInterface
MPIAllGatherpar_internal_int64Interface
MPIAllGatherpar_internal_doubInterface
MPIAllGatherpar_internal_compInterface
MPIAllGatherpar_internal_arr_intInterface
MPIAllGatherpar_internal_arr_int64Interface
MPIAllGatherpar_internal_arr_doubInterface
MPIAllGatherpar_internal_arr_compInterface
MPIAllGatherpar_internal_arr2_intInterface
MPIAllGatherpar_internal_arr2_int64Interface
MPIAllGatherpar_internal_arr2_doubInterface
MPIAllGatherpar_internal_arr2_compInterface
MPIAllGatherpar_internal_arr3_intInterface
MPIAllGatherpar_internal_arr3_doubInterface
MPIAllGatherpar_internal_arr3_compInterface
MPIAllGatherpar_internal_arr4_intInterface
MPIAllGatherpar_internal_arr4_doubInterface
MPIAllGatherpar_internal_arr4_int64Interface
MPIAllGather_autopar_internal_intInterface
MPIAllGather_autopar_internal_int64Interface
MPIAllGather_autopar_internal_doubInterface
MPIAllGather_autopar_internal_compInterface
MPIAllGather_autopar_internal_arr_intInterface
MPIAllGather_autopar_internal_arr_int64Interface
MPIAllGather_autopar_internal_arr_doubInterface
MPIAllGather_autopar_internal_arr_compInterface
MPIAllGather_autopar_internal_arr2_intInterface
MPIAllGather_autopar_internal_arr2_int64Interface
MPIAllGather_autopar_internal_arr2_doubInterface
MPIAllGather_autopar_internal_arr2_compInterface
MPIAllGather_autopar_internal_arr3_intInterface
MPIAllGather_autopar_internal_arr3_doubInterface
MPIAllGather_autopar_internal_arr3_compInterface
MPIAllGather_autopar_internal_arr4_intInterface
MPIAllGather_autopar_internal_arr4_doubInterface
MPIAllGather_autopar_internal_arr4_int64Interface
MPIAllGather_auto2par_internal_intInterface
MPIAllGather_auto2par_internal_int64Interface
MPIAllGather_auto2par_internal_doubInterface
MPIAllGather_auto2par_internal_compInterface
MPIAllGather_auto2par_internal_arr_intInterface
MPIAllGather_auto2par_internal_arr_int64Interface
MPIAllGather_auto2par_internal_arr_doubInterface
MPIAllGather_auto2par_internal_arr_compInterface
MPIAllGather_auto2par_internal_arr2_intInterface
MPIAllGather_auto2par_internal_arr2_int64Interface
MPIAllGather_auto2par_internal_arr2_doubInterface
MPIAllGather_auto2par_internal_arr2_compInterface
MPIAllGather_auto2par_internal_arr3_intInterface
MPIAllGather_auto2par_internal_arr3_doubInterface
MPIAllGather_auto2par_internal_arr3_compInterface
MPIAllGather_auto2par_internal_arr4_intInterface
MPIAllGather_auto2par_internal_arr4_doubInterface
MPIAllGather_auto2par_internal_arr4_int64Interface
MPIAllGather_auto2_arr2_comppar_internal_arr2_compSubroutine
MPIAllGather_auto2_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllGather_auto2_arr2_intpar_internal_arr2_intSubroutine
MPIAllGather_auto2_arr2_int64par_internal_arr2_int64Subroutine
MPIAllGather_auto2_arr3_comppar_internal_arr3_compSubroutine
MPIAllGather_auto2_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllGather_auto2_arr3_intpar_internal_arr3_intSubroutine
MPIAllGather_auto2_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllGather_auto2_arr4_intpar_internal_arr4_intSubroutine
MPIAllGather_auto2_arr4_int64par_internal_arr4_int64Subroutine
MPIAllGather_auto2_arr_comppar_internal_arr_compSubroutine
MPIAllGather_auto2_arr_doubpar_internal_arr_doubSubroutine
MPIAllGather_auto2_arr_intpar_internal_arr_intSubroutine
MPIAllGather_auto2_arr_int64par_internal_arr_int64Subroutine
MPIAllGather_auto2_comppar_internal_compSubroutine
MPIAllGather_auto2_doubpar_internal_doubSubroutine
MPIAllGather_auto2_intpar_internal_intSubroutine
MPIAllGather_auto2_int64par_internal_int64Subroutine
MPIAllGather_auto_arr2_comppar_internal_arr2_compSubroutine
MPIAllGather_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllGather_auto_arr2_intpar_internal_arr2_intSubroutine
MPIAllGather_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIAllGather_auto_arr3_comppar_internal_arr3_compSubroutine
MPIAllGather_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllGather_auto_arr3_intpar_internal_arr3_intSubroutine
MPIAllGather_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllGather_auto_arr4_intpar_internal_arr4_intSubroutine
MPIAllGather_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIAllGather_auto_arr_comppar_internal_arr_compSubroutine
MPIAllGather_auto_arr_doubpar_internal_arr_doubSubroutine
MPIAllGather_auto_arr_intpar_internal_arr_intSubroutine
MPIAllGather_auto_arr_int64par_internal_arr_int64Subroutine
MPIAllGather_auto_comppar_internal_compSubroutine
MPIAllGather_auto_doubpar_internal_doubSubroutine
MPIAllGather_auto_intpar_internal_intSubroutine
MPIAllGather_auto_int64par_internal_int64Subroutine
MPIAllGather_lenpar_internal_intInterface
MPIAllGather_lenpar_internal_int64Interface
MPIAllGather_lenpar_internal_doubInterface
MPIAllGather_lenpar_internal_compInterface
MPIAllGather_lenpar_internal_arr_intInterface
MPIAllGather_lenpar_internal_arr_int64Interface
MPIAllGather_lenpar_internal_arr_doubInterface
MPIAllGather_lenpar_internal_arr_compInterface
MPIAllGather_lenpar_internal_arr2_intInterface
MPIAllGather_lenpar_internal_arr2_int64Interface
MPIAllGather_lenpar_internal_arr2_doubInterface
MPIAllGather_lenpar_internal_arr2_compInterface
MPIAllGather_lenpar_internal_arr3_intInterface
MPIAllGather_lenpar_internal_arr3_doubInterface
MPIAllGather_lenpar_internal_arr3_compInterface
MPIAllGather_lenpar_internal_arr4_intInterface
MPIAllGather_lenpar_internal_arr4_doubInterface
MPIAllGather_lenpar_internal_arr4_int64Interface
MPIAllGather_len_arr2_comppar_internal_arr2_compSubroutine
MPIAllGather_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllGather_len_arr2_intpar_internal_arr2_intSubroutine
MPIAllGather_len_arr2_int64par_internal_arr2_int64Subroutine
MPIAllGather_len_arr3_comppar_internal_arr3_compSubroutine
MPIAllGather_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllGather_len_arr3_intpar_internal_arr3_intSubroutine
MPIAllGather_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllGather_len_arr4_intpar_internal_arr4_intSubroutine
MPIAllGather_len_arr4_int64par_internal_arr4_int64Subroutine
MPIAllGather_len_arr_comppar_internal_arr_compSubroutine
MPIAllGather_len_arr_doubpar_internal_arr_doubSubroutine
MPIAllGather_len_arr_intpar_internal_arr_intSubroutine
MPIAllGather_len_arr_int64par_internal_arr_int64Subroutine
MPIAllGather_len_comppar_internal_compSubroutine
MPIAllGather_len_doubpar_internal_doubSubroutine
MPIAllGather_len_intpar_internal_intSubroutine
MPIAllGather_len_int64par_internal_int64Subroutine
MPIAllGatherLogicalParallel_neciSubroutine
MPIAllGatherVpar_internal_intInterface
MPIAllGatherVpar_internal_int64Interface
MPIAllGatherVpar_internal_doubInterface
MPIAllGatherVpar_internal_compInterface
MPIAllGatherVpar_internal_arr_intInterface
MPIAllGatherVpar_internal_arr_int64Interface
MPIAllGatherVpar_internal_arr_doubInterface
MPIAllGatherVpar_internal_arr_compInterface
MPIAllGatherVpar_internal_arr2_intInterface
MPIAllGatherVpar_internal_arr2_int64Interface
MPIAllGatherVpar_internal_arr2_doubInterface
MPIAllGatherVpar_internal_arr2_compInterface
MPIAllGatherVpar_internal_arr3_intInterface
MPIAllGatherVpar_internal_arr3_doubInterface
MPIAllGatherVpar_internal_arr3_compInterface
MPIAllGatherVpar_internal_arr4_intInterface
MPIAllGatherVpar_internal_arr4_doubInterface
MPIAllGatherVpar_internal_arr4_int64Interface
MPIAllGatherV_autopar_internal_intInterface
MPIAllGatherV_autopar_internal_int64Interface
MPIAllGatherV_autopar_internal_doubInterface
MPIAllGatherV_autopar_internal_compInterface
MPIAllGatherV_autopar_internal_arr_intInterface
MPIAllGatherV_autopar_internal_arr_int64Interface
MPIAllGatherV_autopar_internal_arr_doubInterface
MPIAllGatherV_autopar_internal_arr_compInterface
MPIAllGatherV_autopar_internal_arr2_intInterface
MPIAllGatherV_autopar_internal_arr2_int64Interface
MPIAllGatherV_autopar_internal_arr2_doubInterface
MPIAllGatherV_autopar_internal_arr2_compInterface
MPIAllGatherV_autopar_internal_arr3_intInterface
MPIAllGatherV_autopar_internal_arr3_doubInterface
MPIAllGatherV_autopar_internal_arr3_compInterface
MPIAllGatherV_autopar_internal_arr4_intInterface
MPIAllGatherV_autopar_internal_arr4_doubInterface
MPIAllGatherV_autopar_internal_arr4_int64Interface
MPIAllGatherV_auto_arr2_comppar_internal_arr2_compSubroutine
MPIAllGatherV_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllGatherV_auto_arr2_intpar_internal_arr2_intSubroutine
MPIAllGatherV_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIAllGatherV_auto_arr3_comppar_internal_arr3_compSubroutine
MPIAllGatherV_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllGatherV_auto_arr3_intpar_internal_arr3_intSubroutine
MPIAllGatherV_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllGatherV_auto_arr4_intpar_internal_arr4_intSubroutine
MPIAllGatherV_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIAllGatherV_auto_arr_comppar_internal_arr_compSubroutine
MPIAllGatherV_auto_arr_doubpar_internal_arr_doubSubroutine
MPIAllGatherV_auto_arr_intpar_internal_arr_intSubroutine
MPIAllGatherV_auto_arr_int64par_internal_arr_int64Subroutine
MPIAllGatherV_auto_comppar_internal_compSubroutine
MPIAllGatherV_auto_doubpar_internal_doubSubroutine
MPIAllGatherV_auto_intpar_internal_intSubroutine
MPIAllGatherV_auto_int64par_internal_int64Subroutine
MPIAllLORLogicalParallel_neciSubroutine
MPIAllReducepar_internal_intInterface
MPIAllReducepar_internal_int64Interface
MPIAllReducepar_internal_doubInterface
MPIAllReducepar_internal_compInterface
MPIAllReducepar_internal_arr_intInterface
MPIAllReducepar_internal_arr_int64Interface
MPIAllReducepar_internal_arr_doubInterface
MPIAllReducepar_internal_arr_compInterface
MPIAllReducepar_internal_arr2_intInterface
MPIAllReducepar_internal_arr2_int64Interface
MPIAllReducepar_internal_arr2_doubInterface
MPIAllReducepar_internal_arr2_compInterface
MPIAllReducepar_internal_arr3_intInterface
MPIAllReducepar_internal_arr3_doubInterface
MPIAllReducepar_internal_arr3_compInterface
MPIAllReducepar_internal_arr4_intInterface
MPIAllReducepar_internal_arr4_doubInterface
MPIAllReducepar_internal_arr4_int64Interface
MPIAllReduce_autopar_internal_intInterface
MPIAllReduce_autopar_internal_int64Interface
MPIAllReduce_autopar_internal_doubInterface
MPIAllReduce_autopar_internal_compInterface
MPIAllReduce_autopar_internal_arr_intInterface
MPIAllReduce_autopar_internal_arr_int64Interface
MPIAllReduce_autopar_internal_arr_doubInterface
MPIAllReduce_autopar_internal_arr_compInterface
MPIAllReduce_autopar_internal_arr2_intInterface
MPIAllReduce_autopar_internal_arr2_int64Interface
MPIAllReduce_autopar_internal_arr2_doubInterface
MPIAllReduce_autopar_internal_arr2_compInterface
MPIAllReduce_autopar_internal_arr3_intInterface
MPIAllReduce_autopar_internal_arr3_doubInterface
MPIAllReduce_autopar_internal_arr3_compInterface
MPIAllReduce_autopar_internal_arr4_intInterface
MPIAllReduce_autopar_internal_arr4_doubInterface
MPIAllReduce_autopar_internal_arr4_int64Interface
MPIAllReduce_auto_arr2_comppar_internal_arr2_compSubroutine
MPIAllReduce_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllReduce_auto_arr2_intpar_internal_arr2_intSubroutine
MPIAllReduce_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIAllReduce_auto_arr3_comppar_internal_arr3_compSubroutine
MPIAllReduce_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllReduce_auto_arr3_intpar_internal_arr3_intSubroutine
MPIAllReduce_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllReduce_auto_arr4_intpar_internal_arr4_intSubroutine
MPIAllReduce_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIAllReduce_auto_arr_comppar_internal_arr_compSubroutine
MPIAllReduce_auto_arr_doubpar_internal_arr_doubSubroutine
MPIAllReduce_auto_arr_intpar_internal_arr_intSubroutine
MPIAllReduce_auto_arr_int64par_internal_arr_int64Subroutine
MPIAllReduce_auto_comppar_internal_compSubroutine
MPIAllReduce_auto_doubpar_internal_doubSubroutine
MPIAllReduce_auto_intpar_internal_intSubroutine
MPIAllReduce_auto_int64par_internal_int64Subroutine
MPIAllReduce_lenpar_internal_intInterface
MPIAllReduce_lenpar_internal_int64Interface
MPIAllReduce_lenpar_internal_doubInterface
MPIAllReduce_lenpar_internal_compInterface
MPIAllReduce_lenpar_internal_arr_intInterface
MPIAllReduce_lenpar_internal_arr_int64Interface
MPIAllReduce_lenpar_internal_arr_doubInterface
MPIAllReduce_lenpar_internal_arr_compInterface
MPIAllReduce_lenpar_internal_arr2_intInterface
MPIAllReduce_lenpar_internal_arr2_int64Interface
MPIAllReduce_lenpar_internal_arr2_doubInterface
MPIAllReduce_lenpar_internal_arr2_compInterface
MPIAllReduce_lenpar_internal_arr3_intInterface
MPIAllReduce_lenpar_internal_arr3_doubInterface
MPIAllReduce_lenpar_internal_arr3_compInterface
MPIAllReduce_lenpar_internal_arr4_intInterface
MPIAllReduce_lenpar_internal_arr4_doubInterface
MPIAllReduce_lenpar_internal_arr4_int64Interface
MPIAllReduce_len_arr2_comppar_internal_arr2_compSubroutine
MPIAllReduce_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllReduce_len_arr2_intpar_internal_arr2_intSubroutine
MPIAllReduce_len_arr2_int64par_internal_arr2_int64Subroutine
MPIAllReduce_len_arr3_comppar_internal_arr3_compSubroutine
MPIAllReduce_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllReduce_len_arr3_intpar_internal_arr3_intSubroutine
MPIAllReduce_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllReduce_len_arr4_intpar_internal_arr4_intSubroutine
MPIAllReduce_len_arr4_int64par_internal_arr4_int64Subroutine
MPIAllReduce_len_arr_comppar_internal_arr_compSubroutine
MPIAllReduce_len_arr_doubpar_internal_arr_doubSubroutine
MPIAllReduce_len_arr_intpar_internal_arr_intSubroutine
MPIAllReduce_len_arr_int64par_internal_arr_int64Subroutine
MPIAllReduce_len_comppar_internal_compSubroutine
MPIAllReduce_len_doubpar_internal_doubSubroutine
MPIAllReduce_len_intpar_internal_intSubroutine
MPIAllReduce_len_int64par_internal_int64Subroutine
MPIAllReduceDatatypepar_internal_intInterface
MPIAllReduceDatatypepar_internal_int64Interface
MPIAllReduceDatatypepar_internal_doubInterface
MPIAllReduceDatatypepar_internal_compInterface
MPIAllReduceDatatypepar_internal_arr_intInterface
MPIAllReduceDatatypepar_internal_arr_int64Interface
MPIAllReduceDatatypepar_internal_arr_doubInterface
MPIAllReduceDatatypepar_internal_arr_compInterface
MPIAllReduceDatatypepar_internal_arr2_intInterface
MPIAllReduceDatatypepar_internal_arr2_int64Interface
MPIAllReduceDatatypepar_internal_arr2_doubInterface
MPIAllReduceDatatypepar_internal_arr2_compInterface
MPIAllReduceDatatypepar_internal_arr3_intInterface
MPIAllReduceDatatypepar_internal_arr3_doubInterface
MPIAllReduceDatatypepar_internal_arr3_compInterface
MPIAllReduceDatatypepar_internal_arr4_intInterface
MPIAllReduceDatatypepar_internal_arr4_doubInterface
MPIAllReduceDatatypepar_internal_arr4_int64Interface
MPIAllReduceDatatype_arr2_comppar_internal_arr2_compSubroutine
MPIAllReduceDatatype_arr2_doubpar_internal_arr2_doubSubroutine
MPIAllReduceDatatype_arr2_intpar_internal_arr2_intSubroutine
MPIAllReduceDatatype_arr2_int64par_internal_arr2_int64Subroutine
MPIAllReduceDatatype_arr3_comppar_internal_arr3_compSubroutine
MPIAllReduceDatatype_arr3_doubpar_internal_arr3_doubSubroutine
MPIAllReduceDatatype_arr3_intpar_internal_arr3_intSubroutine
MPIAllReduceDatatype_arr4_doubpar_internal_arr4_doubSubroutine
MPIAllReduceDatatype_arr4_intpar_internal_arr4_intSubroutine
MPIAllReduceDatatype_arr4_int64par_internal_arr4_int64Subroutine
MPIAllReduceDatatype_arr_comppar_internal_arr_compSubroutine
MPIAllReduceDatatype_arr_doubpar_internal_arr_doubSubroutine
MPIAllReduceDatatype_arr_intpar_internal_arr_intSubroutine
MPIAllReduceDatatype_arr_int64par_internal_arr_int64Subroutine
MPIAllReduceDatatype_comppar_internal_compSubroutine
MPIAllReduceDatatype_doubpar_internal_doubSubroutine
MPIAllReduceDatatype_intpar_internal_intSubroutine
MPIAllReduceDatatype_int64par_internal_int64Subroutine
MPIAllreduceRtMPI_wrapperSubroutine
MPIAlltoAllpar_internal_intInterface
MPIAlltoAllpar_internal_int64Interface
MPIAlltoAllpar_internal_doubInterface
MPIAlltoAllpar_internal_compInterface
MPIAlltoAllpar_internal_arr_intInterface
MPIAlltoAllpar_internal_arr_int64Interface
MPIAlltoAllpar_internal_arr_doubInterface
MPIAlltoAllpar_internal_arr_compInterface
MPIAlltoAllpar_internal_arr2_intInterface
MPIAlltoAllpar_internal_arr2_int64Interface
MPIAlltoAllpar_internal_arr2_doubInterface
MPIAlltoAllpar_internal_arr2_compInterface
MPIAlltoAllpar_internal_arr3_intInterface
MPIAlltoAllpar_internal_arr3_doubInterface
MPIAlltoAllpar_internal_arr3_compInterface
MPIAlltoAllpar_internal_arr4_intInterface
MPIAlltoAllpar_internal_arr4_doubInterface
MPIAlltoAllpar_internal_arr4_int64Interface
MPIAlltoAll_arr2_comppar_internal_arr2_compSubroutine
MPIAlltoAll_arr2_doubpar_internal_arr2_doubSubroutine
MPIAlltoAll_arr2_intpar_internal_arr2_intSubroutine
MPIAlltoAll_arr2_int64par_internal_arr2_int64Subroutine
MPIAlltoAll_arr3_comppar_internal_arr3_compSubroutine
MPIAlltoAll_arr3_doubpar_internal_arr3_doubSubroutine
MPIAlltoAll_arr3_intpar_internal_arr3_intSubroutine
MPIAlltoAll_arr4_doubpar_internal_arr4_doubSubroutine
MPIAlltoAll_arr4_intpar_internal_arr4_intSubroutine
MPIAlltoAll_arr4_int64par_internal_arr4_int64Subroutine
MPIAlltoAll_arr_comppar_internal_arr_compSubroutine
MPIAlltoAll_arr_doubpar_internal_arr_doubSubroutine
MPIAlltoAll_arr_intpar_internal_arr_intSubroutine
MPIAlltoAll_arr_int64par_internal_arr_int64Subroutine
MPIAlltoAll_comppar_internal_compSubroutine
MPIAlltoAll_doubpar_internal_doubSubroutine
MPIAlltoAll_intpar_internal_intSubroutine
MPIAlltoAll_int64par_internal_int64Subroutine
MPIAlltoAllVpar_internal_intInterface
MPIAlltoAllVpar_internal_int64Interface
MPIAlltoAllVpar_internal_doubInterface
MPIAlltoAllVpar_internal_compInterface
MPIAlltoAllVpar_internal_arr_intInterface
MPIAlltoAllVpar_internal_arr_int64Interface
MPIAlltoAllVpar_internal_arr_doubInterface
MPIAlltoAllVpar_internal_arr_compInterface
MPIAlltoAllVpar_internal_arr2_intInterface
MPIAlltoAllVpar_internal_arr2_int64Interface
MPIAlltoAllVpar_internal_arr2_doubInterface
MPIAlltoAllVpar_internal_arr2_compInterface
MPIAlltoAllVpar_internal_arr3_intInterface
MPIAlltoAllVpar_internal_arr3_doubInterface
MPIAlltoAllVpar_internal_arr3_compInterface
MPIAlltoAllVpar_internal_arr4_intInterface
MPIAlltoAllVpar_internal_arr4_doubInterface
MPIAlltoAllVpar_internal_arr4_int64Interface
MPIAlltoAllV_arr2_comppar_internal_arr2_compSubroutine
MPIAlltoAllV_arr2_doubpar_internal_arr2_doubSubroutine
MPIAlltoAllV_arr2_intpar_internal_arr2_intSubroutine
MPIAlltoAllV_arr2_int64par_internal_arr2_int64Subroutine
MPIAlltoAllV_arr3_comppar_internal_arr3_compSubroutine
MPIAlltoAllV_arr3_doubpar_internal_arr3_doubSubroutine
MPIAlltoAllV_arr3_intpar_internal_arr3_intSubroutine
MPIAlltoAllV_arr4_doubpar_internal_arr4_doubSubroutine
MPIAlltoAllV_arr4_intpar_internal_arr4_intSubroutine
MPIAlltoAllV_arr4_int64par_internal_arr4_int64Subroutine
MPIAlltoAllV_arr_comppar_internal_arr_compSubroutine
MPIAlltoAllV_arr_doubpar_internal_arr_doubSubroutine
MPIAlltoAllV_arr_intpar_internal_arr_intSubroutine
MPIAlltoAllV_arr_int64par_internal_arr_int64Subroutine
MPIAlltoAllV_comppar_internal_compSubroutine
MPIAlltoAllV_doubpar_internal_doubSubroutine
MPIAlltoAllV_intpar_internal_intSubroutine
MPIAlltoAllV_int64par_internal_int64Subroutine
MPIBarrierMPI_wrapperSubroutine
MPIBcastParallel_neciInterface
MPIBcastpar_internal_intInterface
MPIBcastpar_internal_int64Interface
MPIBcastpar_internal_doubInterface
MPIBcastpar_internal_compInterface
MPIBcastpar_internal_arr_intInterface
MPIBcastpar_internal_arr_int64Interface
MPIBcastpar_internal_arr_doubInterface
MPIBcastpar_internal_arr_compInterface
MPIBcastpar_internal_arr2_intInterface
MPIBcastpar_internal_arr2_int64Interface
MPIBcastpar_internal_arr2_doubInterface
MPIBcastpar_internal_arr2_compInterface
MPIBcastpar_internal_arr3_intInterface
MPIBcastpar_internal_arr3_doubInterface
MPIBcastpar_internal_arr3_compInterface
MPIBcastpar_internal_arr4_intInterface
MPIBcastpar_internal_arr4_doubInterface
MPIBcastpar_internal_arr4_int64Interface
MPIBCast_autopar_internal_intInterface
MPIBCast_autopar_internal_int64Interface
MPIBCast_autopar_internal_doubInterface
MPIBCast_autopar_internal_compInterface
MPIBCast_autopar_internal_arr_intInterface
MPIBCast_autopar_internal_arr_int64Interface
MPIBCast_autopar_internal_arr_doubInterface
MPIBCast_autopar_internal_arr_compInterface
MPIBCast_autopar_internal_arr2_intInterface
MPIBCast_autopar_internal_arr2_int64Interface
MPIBCast_autopar_internal_arr2_doubInterface
MPIBCast_autopar_internal_arr2_compInterface
MPIBCast_autopar_internal_arr3_intInterface
MPIBCast_autopar_internal_arr3_doubInterface
MPIBCast_autopar_internal_arr3_compInterface
MPIBCast_autopar_internal_arr4_intInterface
MPIBCast_autopar_internal_arr4_doubInterface
MPIBCast_autopar_internal_arr4_int64Interface
MPIBCast_auto_arr2_comppar_internal_arr2_compSubroutine
MPIBCast_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIBCast_auto_arr2_intpar_internal_arr2_intSubroutine
MPIBCast_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIBCast_auto_arr3_comppar_internal_arr3_compSubroutine
MPIBCast_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIBCast_auto_arr3_intpar_internal_arr3_intSubroutine
MPIBCast_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIBCast_auto_arr4_intpar_internal_arr4_intSubroutine
MPIBCast_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIBCast_auto_arr_comppar_internal_arr_compSubroutine
MPIBCast_auto_arr_doubpar_internal_arr_doubSubroutine
MPIBCast_auto_arr_intpar_internal_arr_intSubroutine
MPIBCast_auto_arr_int64par_internal_arr_int64Subroutine
MPIBCast_auto_comppar_internal_compSubroutine
MPIBCast_auto_doubpar_internal_doubSubroutine
MPIBCast_auto_intpar_internal_intSubroutine
MPIBCast_auto_int64par_internal_int64Subroutine
MPIBcast_characterParallel_neciSubroutine
MPIBCast_inter_bytescalar_shared_memory_mpi_intInterface
MPIBCast_inter_bytescalar_shared_memory_mpi_int64Interface
MPIBCast_inter_bytescalar_shared_memory_mpi_doubInterface
MPIBCast_inter_bytescalar_shared_memory_mpi_compInterface
MPIBCast_inter_byte_compscalar_shared_memory_mpi_compSubroutine
MPIBCast_inter_byte_doubscalar_shared_memory_mpi_doubSubroutine
MPIBCast_inter_byte_intscalar_shared_memory_mpi_intSubroutine
MPIBCast_inter_byte_int64scalar_shared_memory_mpi_int64Subroutine
MPIBCast_lenpar_internal_intInterface
MPIBCast_lenpar_internal_int64Interface
MPIBCast_lenpar_internal_doubInterface
MPIBCast_lenpar_internal_compInterface
MPIBCast_lenpar_internal_arr_intInterface
MPIBCast_lenpar_internal_arr_int64Interface
MPIBCast_lenpar_internal_arr_doubInterface
MPIBCast_lenpar_internal_arr_compInterface
MPIBCast_lenpar_internal_arr2_intInterface
MPIBCast_lenpar_internal_arr2_int64Interface
MPIBCast_lenpar_internal_arr2_doubInterface
MPIBCast_lenpar_internal_arr2_compInterface
MPIBCast_lenpar_internal_arr3_intInterface
MPIBCast_lenpar_internal_arr3_doubInterface
MPIBCast_lenpar_internal_arr3_compInterface
MPIBCast_lenpar_internal_arr4_intInterface
MPIBCast_lenpar_internal_arr4_doubInterface
MPIBCast_lenpar_internal_arr4_int64Interface
MPIBCast_len_arr2_comppar_internal_arr2_compSubroutine
MPIBCast_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIBCast_len_arr2_intpar_internal_arr2_intSubroutine
MPIBCast_len_arr2_int64par_internal_arr2_int64Subroutine
MPIBCast_len_arr3_comppar_internal_arr3_compSubroutine
MPIBCast_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIBCast_len_arr3_intpar_internal_arr3_intSubroutine
MPIBCast_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIBCast_len_arr4_intpar_internal_arr4_intSubroutine
MPIBCast_len_arr4_int64par_internal_arr4_int64Subroutine
MPIBCast_len_arr_comppar_internal_arr_compSubroutine
MPIBCast_len_arr_doubpar_internal_arr_doubSubroutine
MPIBCast_len_arr_intpar_internal_arr_intSubroutine
MPIBCast_len_arr_int64par_internal_arr_int64Subroutine
MPIBCast_len_comppar_internal_compSubroutine
MPIBCast_len_doubpar_internal_doubSubroutine
MPIBCast_len_intpar_internal_intSubroutine
MPIBCast_len_int64par_internal_int64Subroutine
MPIBCast_lenrootpar_internal_intInterface
MPIBCast_lenrootpar_internal_int64Interface
MPIBCast_lenrootpar_internal_doubInterface
MPIBCast_lenrootpar_internal_compInterface
MPIBCast_lenrootpar_internal_arr_intInterface
MPIBCast_lenrootpar_internal_arr_int64Interface
MPIBCast_lenrootpar_internal_arr_doubInterface
MPIBCast_lenrootpar_internal_arr_compInterface
MPIBCast_lenrootpar_internal_arr2_intInterface
MPIBCast_lenrootpar_internal_arr2_int64Interface
MPIBCast_lenrootpar_internal_arr2_doubInterface
MPIBCast_lenrootpar_internal_arr2_compInterface
MPIBCast_lenrootpar_internal_arr3_intInterface
MPIBCast_lenrootpar_internal_arr3_doubInterface
MPIBCast_lenrootpar_internal_arr3_compInterface
MPIBCast_lenrootpar_internal_arr4_intInterface
MPIBCast_lenrootpar_internal_arr4_doubInterface
MPIBCast_lenrootpar_internal_arr4_int64Interface
MPIBCast_lenroot_arr2_comppar_internal_arr2_compSubroutine
MPIBCast_lenroot_arr2_doubpar_internal_arr2_doubSubroutine
MPIBCast_lenroot_arr2_intpar_internal_arr2_intSubroutine
MPIBCast_lenroot_arr2_int64par_internal_arr2_int64Subroutine
MPIBCast_lenroot_arr3_comppar_internal_arr3_compSubroutine
MPIBCast_lenroot_arr3_doubpar_internal_arr3_doubSubroutine
MPIBCast_lenroot_arr3_intpar_internal_arr3_intSubroutine
MPIBCast_lenroot_arr4_doubpar_internal_arr4_doubSubroutine
MPIBCast_lenroot_arr4_intpar_internal_arr4_intSubroutine
MPIBCast_lenroot_arr4_int64par_internal_arr4_int64Subroutine
MPIBCast_lenroot_arr_comppar_internal_arr_compSubroutine
MPIBCast_lenroot_arr_doubpar_internal_arr_doubSubroutine
MPIBCast_lenroot_arr_intpar_internal_arr_intSubroutine
MPIBCast_lenroot_arr_int64par_internal_arr_int64Subroutine
MPIBCast_lenroot_comppar_internal_compSubroutine
MPIBCast_lenroot_doubpar_internal_doubSubroutine
MPIBCast_lenroot_intpar_internal_intSubroutine
MPIBCast_lenroot_int64par_internal_int64Subroutine
MPIBCast_logicpar_internal_intInterface
MPIBCast_logicpar_internal_int64Interface
MPIBCast_logicpar_internal_doubInterface
MPIBCast_logicpar_internal_compInterface
MPIBCast_logicpar_internal_arr_intInterface
MPIBCast_logicpar_internal_arr_int64Interface
MPIBCast_logicpar_internal_arr_doubInterface
MPIBCast_logicpar_internal_arr_compInterface
MPIBCast_logicpar_internal_arr2_intInterface
MPIBCast_logicpar_internal_arr2_int64Interface
MPIBCast_logicpar_internal_arr2_doubInterface
MPIBCast_logicpar_internal_arr2_compInterface
MPIBCast_logicpar_internal_arr3_intInterface
MPIBCast_logicpar_internal_arr3_doubInterface
MPIBCast_logicpar_internal_arr3_compInterface
MPIBCast_logicpar_internal_arr4_intInterface
MPIBCast_logicpar_internal_arr4_doubInterface
MPIBCast_logicpar_internal_arr4_int64Interface
MPIBCast_logic_arr2_comppar_internal_arr2_compSubroutine
MPIBCast_logic_arr2_doubpar_internal_arr2_doubSubroutine
MPIBCast_logic_arr2_intpar_internal_arr2_intSubroutine
MPIBCast_logic_arr2_int64par_internal_arr2_int64Subroutine
MPIBCast_logic_arr3_comppar_internal_arr3_compSubroutine
MPIBCast_logic_arr3_doubpar_internal_arr3_doubSubroutine
MPIBCast_logic_arr3_intpar_internal_arr3_intSubroutine
MPIBCast_logic_arr4_doubpar_internal_arr4_doubSubroutine
MPIBCast_logic_arr4_intpar_internal_arr4_intSubroutine
MPIBCast_logic_arr4_int64par_internal_arr4_int64Subroutine
MPIBCast_logic_arr_comppar_internal_arr_compSubroutine
MPIBCast_logic_arr_doubpar_internal_arr_doubSubroutine
MPIBCast_logic_arr_intpar_internal_arr_intSubroutine
MPIBCast_logic_arr_int64par_internal_arr_int64Subroutine
MPIBCast_logic_comppar_internal_compSubroutine
MPIBCast_logic_doubpar_internal_doubSubroutine
MPIBCast_logic_intpar_internal_intSubroutine
MPIBCast_logic_int64par_internal_int64Subroutine
MPIBCastLogicalParallel_neciSubroutine
MPIBCastLogical_logicParallel_neciSubroutine
MPIBCastLogicalArrParallel_neciSubroutine
MPIBCastLogicalArr_logicParallel_neciSubroutine
MPIcollectionParallel_neciSubroutine
MPICommcreateMPI_wrapperSubroutine
MPICommGroupMPI_wrapperSubroutine
MPIEndpar_internalSubroutine
MPIErrMPI_wrapperSubroutine
MPIGatherpar_internal_intInterface
MPIGatherpar_internal_int64Interface
MPIGatherpar_internal_doubInterface
MPIGatherpar_internal_compInterface
MPIGatherpar_internal_arr_intInterface
MPIGatherpar_internal_arr_int64Interface
MPIGatherpar_internal_arr_doubInterface
MPIGatherpar_internal_arr_compInterface
MPIGatherpar_internal_arr2_intInterface
MPIGatherpar_internal_arr2_int64Interface
MPIGatherpar_internal_arr2_doubInterface
MPIGatherpar_internal_arr2_compInterface
MPIGatherpar_internal_arr3_intInterface
MPIGatherpar_internal_arr3_doubInterface
MPIGatherpar_internal_arr3_compInterface
MPIGatherpar_internal_arr4_intInterface
MPIGatherpar_internal_arr4_doubInterface
MPIGatherpar_internal_arr4_int64Interface
MPIGather_autopar_internal_intInterface
MPIGather_autopar_internal_int64Interface
MPIGather_autopar_internal_doubInterface
MPIGather_autopar_internal_compInterface
MPIGather_autopar_internal_arr_intInterface
MPIGather_autopar_internal_arr_int64Interface
MPIGather_autopar_internal_arr_doubInterface
MPIGather_autopar_internal_arr_compInterface
MPIGather_autopar_internal_arr2_intInterface
MPIGather_autopar_internal_arr2_int64Interface
MPIGather_autopar_internal_arr2_doubInterface
MPIGather_autopar_internal_arr2_compInterface
MPIGather_autopar_internal_arr3_intInterface
MPIGather_autopar_internal_arr3_doubInterface
MPIGather_autopar_internal_arr3_compInterface
MPIGather_autopar_internal_arr4_intInterface
MPIGather_autopar_internal_arr4_doubInterface
MPIGather_autopar_internal_arr4_int64Interface
MPIGather_auto_arr2_comppar_internal_arr2_compSubroutine
MPIGather_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIGather_auto_arr2_intpar_internal_arr2_intSubroutine
MPIGather_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIGather_auto_arr3_comppar_internal_arr3_compSubroutine
MPIGather_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIGather_auto_arr3_intpar_internal_arr3_intSubroutine
MPIGather_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIGather_auto_arr4_intpar_internal_arr4_intSubroutine
MPIGather_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIGather_auto_arr_comppar_internal_arr_compSubroutine
MPIGather_auto_arr_doubpar_internal_arr_doubSubroutine
MPIGather_auto_arr_intpar_internal_arr_intSubroutine
MPIGather_auto_arr_int64par_internal_arr_int64Subroutine
MPIGather_auto_comppar_internal_compSubroutine
MPIGather_auto_doubpar_internal_doubSubroutine
MPIGather_auto_intpar_internal_intSubroutine
MPIGather_auto_int64par_internal_int64Subroutine
MPIGather_hackMPI_wrapperSubroutine
MPIGather_lenpar_internal_intInterface
MPIGather_lenpar_internal_int64Interface
MPIGather_lenpar_internal_doubInterface
MPIGather_lenpar_internal_compInterface
MPIGather_lenpar_internal_arr_intInterface
MPIGather_lenpar_internal_arr_int64Interface
MPIGather_lenpar_internal_arr_doubInterface
MPIGather_lenpar_internal_arr_compInterface
MPIGather_lenpar_internal_arr2_intInterface
MPIGather_lenpar_internal_arr2_int64Interface
MPIGather_lenpar_internal_arr2_doubInterface
MPIGather_lenpar_internal_arr2_compInterface
MPIGather_lenpar_internal_arr3_intInterface
MPIGather_lenpar_internal_arr3_doubInterface
MPIGather_lenpar_internal_arr3_compInterface
MPIGather_lenpar_internal_arr4_intInterface
MPIGather_lenpar_internal_arr4_doubInterface
MPIGather_lenpar_internal_arr4_int64Interface
MPIGather_len_arr2_comppar_internal_arr2_compSubroutine
MPIGather_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIGather_len_arr2_intpar_internal_arr2_intSubroutine
MPIGather_len_arr2_int64par_internal_arr2_int64Subroutine
MPIGather_len_arr3_comppar_internal_arr3_compSubroutine
MPIGather_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIGather_len_arr3_intpar_internal_arr3_intSubroutine
MPIGather_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIGather_len_arr4_intpar_internal_arr4_intSubroutine
MPIGather_len_arr4_int64par_internal_arr4_int64Subroutine
MPIGather_len_arr_comppar_internal_arr_compSubroutine
MPIGather_len_arr_doubpar_internal_arr_doubSubroutine
MPIGather_len_arr_intpar_internal_arr_intSubroutine
MPIGather_len_arr_int64par_internal_arr_int64Subroutine
MPIGather_len_comppar_internal_compSubroutine
MPIGather_len_doubpar_internal_doubSubroutine
MPIGather_len_intpar_internal_intSubroutine
MPIGather_len_int64par_internal_int64Subroutine
MPIGatherVpar_internal_intInterface
MPIGatherVpar_internal_int64Interface
MPIGatherVpar_internal_doubInterface
MPIGatherVpar_internal_compInterface
MPIGatherVpar_internal_arr_intInterface
MPIGatherVpar_internal_arr_int64Interface
MPIGatherVpar_internal_arr_doubInterface
MPIGatherVpar_internal_arr_compInterface
MPIGatherVpar_internal_arr2_intInterface
MPIGatherVpar_internal_arr2_int64Interface
MPIGatherVpar_internal_arr2_doubInterface
MPIGatherVpar_internal_arr2_compInterface
MPIGatherVpar_internal_arr3_intInterface
MPIGatherVpar_internal_arr3_doubInterface
MPIGatherVpar_internal_arr3_compInterface
MPIGatherVpar_internal_arr4_intInterface
MPIGatherVpar_internal_arr4_doubInterface
MPIGatherVpar_internal_arr4_int64Interface
MPIGatherV_auto2par_internal_intInterface
MPIGatherV_auto2par_internal_int64Interface
MPIGatherV_auto2par_internal_doubInterface
MPIGatherV_auto2par_internal_compInterface
MPIGatherV_auto2par_internal_arr_intInterface
MPIGatherV_auto2par_internal_arr_int64Interface
MPIGatherV_auto2par_internal_arr_doubInterface
MPIGatherV_auto2par_internal_arr_compInterface
MPIGatherV_auto2par_internal_arr2_intInterface
MPIGatherV_auto2par_internal_arr2_int64Interface
MPIGatherV_auto2par_internal_arr2_doubInterface
MPIGatherV_auto2par_internal_arr2_compInterface
MPIGatherV_auto2par_internal_arr3_intInterface
MPIGatherV_auto2par_internal_arr3_doubInterface
MPIGatherV_auto2par_internal_arr3_compInterface
MPIGatherV_auto2par_internal_arr4_intInterface
MPIGatherV_auto2par_internal_arr4_doubInterface
MPIGatherV_auto2par_internal_arr4_int64Interface
MPIGatherV_auto2_arr2_comppar_internal_arr2_compSubroutine
MPIGatherV_auto2_arr2_doubpar_internal_arr2_doubSubroutine
MPIGatherV_auto2_arr2_intpar_internal_arr2_intSubroutine
MPIGatherV_auto2_arr2_int64par_internal_arr2_int64Subroutine
MPIGatherV_auto2_arr3_comppar_internal_arr3_compSubroutine
MPIGatherV_auto2_arr3_doubpar_internal_arr3_doubSubroutine
MPIGatherV_auto2_arr3_intpar_internal_arr3_intSubroutine
MPIGatherV_auto2_arr4_doubpar_internal_arr4_doubSubroutine
MPIGatherV_auto2_arr4_intpar_internal_arr4_intSubroutine
MPIGatherV_auto2_arr4_int64par_internal_arr4_int64Subroutine
MPIGatherV_auto2_arr_comppar_internal_arr_compSubroutine
MPIGatherV_auto2_arr_doubpar_internal_arr_doubSubroutine
MPIGatherV_auto2_arr_intpar_internal_arr_intSubroutine
MPIGatherV_auto2_arr_int64par_internal_arr_int64Subroutine
MPIGatherV_auto2_comppar_internal_compSubroutine
MPIGatherV_auto2_doubpar_internal_doubSubroutine
MPIGatherV_auto2_intpar_internal_intSubroutine
MPIGatherV_auto2_int64par_internal_int64Subroutine
MPIGroupInclMPI_wrapperSubroutine
MPIInitpar_internalSubroutine
MPINodespar_internalSubroutine
MPIRecvpar_internal_intInterface
MPIRecvpar_internal_int64Interface
MPIRecvpar_internal_doubInterface
MPIRecvpar_internal_compInterface
MPIRecvpar_internal_arr_intInterface
MPIRecvpar_internal_arr_int64Interface
MPIRecvpar_internal_arr_doubInterface
MPIRecvpar_internal_arr_compInterface
MPIRecvpar_internal_arr2_intInterface
MPIRecvpar_internal_arr2_int64Interface
MPIRecvpar_internal_arr2_doubInterface
MPIRecvpar_internal_arr2_compInterface
MPIRecvpar_internal_arr3_intInterface
MPIRecvpar_internal_arr3_doubInterface
MPIRecvpar_internal_arr3_compInterface
MPIRecvpar_internal_arr4_intInterface
MPIRecvpar_internal_arr4_doubInterface
MPIRecvpar_internal_arr4_int64Interface
MPIRecv_arr2_comppar_internal_arr2_compSubroutine
MPIRecv_arr2_doubpar_internal_arr2_doubSubroutine
MPIRecv_arr2_intpar_internal_arr2_intSubroutine
MPIRecv_arr2_int64par_internal_arr2_int64Subroutine
MPIRecv_arr3_comppar_internal_arr3_compSubroutine
MPIRecv_arr3_doubpar_internal_arr3_doubSubroutine
MPIRecv_arr3_intpar_internal_arr3_intSubroutine
MPIRecv_arr4_doubpar_internal_arr4_doubSubroutine
MPIRecv_arr4_intpar_internal_arr4_intSubroutine
MPIRecv_arr4_int64par_internal_arr4_int64Subroutine
MPIRecv_arr_comppar_internal_arr_compSubroutine
MPIRecv_arr_doubpar_internal_arr_doubSubroutine
MPIRecv_arr_intpar_internal_arr_intSubroutine
MPIRecv_arr_int64par_internal_arr_int64Subroutine
MPIRecv_comppar_internal_compSubroutine
MPIRecv_doubpar_internal_doubSubroutine
MPIRecv_intpar_internal_intSubroutine
MPIRecv_int64par_internal_int64Subroutine
MPIReducepar_internal_intInterface
MPIReducepar_internal_int64Interface
MPIReducepar_internal_doubInterface
MPIReducepar_internal_compInterface
MPIReducepar_internal_arr_intInterface
MPIReducepar_internal_arr_int64Interface
MPIReducepar_internal_arr_doubInterface
MPIReducepar_internal_arr_compInterface
MPIReducepar_internal_arr2_intInterface
MPIReducepar_internal_arr2_int64Interface
MPIReducepar_internal_arr2_doubInterface
MPIReducepar_internal_arr2_compInterface
MPIReducepar_internal_arr3_intInterface
MPIReducepar_internal_arr3_doubInterface
MPIReducepar_internal_arr3_compInterface
MPIReducepar_internal_arr4_intInterface
MPIReducepar_internal_arr4_doubInterface
MPIReducepar_internal_arr4_int64Interface
MPIReduce_autopar_internal_intInterface
MPIReduce_autopar_internal_int64Interface
MPIReduce_autopar_internal_doubInterface
MPIReduce_autopar_internal_compInterface
MPIReduce_autopar_internal_arr_intInterface
MPIReduce_autopar_internal_arr_int64Interface
MPIReduce_autopar_internal_arr_doubInterface
MPIReduce_autopar_internal_arr_compInterface
MPIReduce_autopar_internal_arr2_intInterface
MPIReduce_autopar_internal_arr2_int64Interface
MPIReduce_autopar_internal_arr2_doubInterface
MPIReduce_autopar_internal_arr2_compInterface
MPIReduce_autopar_internal_arr3_intInterface
MPIReduce_autopar_internal_arr3_doubInterface
MPIReduce_autopar_internal_arr3_compInterface
MPIReduce_autopar_internal_arr4_intInterface
MPIReduce_autopar_internal_arr4_doubInterface
MPIReduce_autopar_internal_arr4_int64Interface
MPIReduce_auto_arr2_comppar_internal_arr2_compSubroutine
MPIReduce_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIReduce_auto_arr2_intpar_internal_arr2_intSubroutine
MPIReduce_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIReduce_auto_arr3_comppar_internal_arr3_compSubroutine
MPIReduce_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIReduce_auto_arr3_intpar_internal_arr3_intSubroutine
MPIReduce_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIReduce_auto_arr4_intpar_internal_arr4_intSubroutine
MPIReduce_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIReduce_auto_arr_comppar_internal_arr_compSubroutine
MPIReduce_auto_arr_doubpar_internal_arr_doubSubroutine
MPIReduce_auto_arr_intpar_internal_arr_intSubroutine
MPIReduce_auto_arr_int64par_internal_arr_int64Subroutine
MPIReduce_auto_comppar_internal_compSubroutine
MPIReduce_auto_doubpar_internal_doubSubroutine
MPIReduce_auto_intpar_internal_intSubroutine
MPIReduce_auto_int64par_internal_int64Subroutine
MPIReduce_lenpar_internal_intInterface
MPIReduce_lenpar_internal_int64Interface
MPIReduce_lenpar_internal_doubInterface
MPIReduce_lenpar_internal_compInterface
MPIReduce_lenpar_internal_arr_intInterface
MPIReduce_lenpar_internal_arr_int64Interface
MPIReduce_lenpar_internal_arr_doubInterface
MPIReduce_lenpar_internal_arr_compInterface
MPIReduce_lenpar_internal_arr2_intInterface
MPIReduce_lenpar_internal_arr2_int64Interface
MPIReduce_lenpar_internal_arr2_doubInterface
MPIReduce_lenpar_internal_arr2_compInterface
MPIReduce_lenpar_internal_arr3_intInterface
MPIReduce_lenpar_internal_arr3_doubInterface
MPIReduce_lenpar_internal_arr3_compInterface
MPIReduce_lenpar_internal_arr4_intInterface
MPIReduce_lenpar_internal_arr4_doubInterface
MPIReduce_lenpar_internal_arr4_int64Interface
MPIReduce_len_arr2_comppar_internal_arr2_compSubroutine
MPIReduce_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIReduce_len_arr2_intpar_internal_arr2_intSubroutine
MPIReduce_len_arr2_int64par_internal_arr2_int64Subroutine
MPIReduce_len_arr3_comppar_internal_arr3_compSubroutine
MPIReduce_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIReduce_len_arr3_intpar_internal_arr3_intSubroutine
MPIReduce_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIReduce_len_arr4_intpar_internal_arr4_intSubroutine
MPIReduce_len_arr4_int64par_internal_arr4_int64Subroutine
MPIReduce_len_arr_comppar_internal_arr_compSubroutine
MPIReduce_len_arr_doubpar_internal_arr_doubSubroutine
MPIReduce_len_arr_intpar_internal_arr_intSubroutine
MPIReduce_len_arr_int64par_internal_arr_int64Subroutine
MPIReduce_len_comppar_internal_compSubroutine
MPIReduce_len_doubpar_internal_doubSubroutine
MPIReduce_len_intpar_internal_intSubroutine
MPIReduce_len_int64par_internal_int64Subroutine
MPIScatterpar_internal_intInterface
MPIScatterpar_internal_int64Interface
MPIScatterpar_internal_doubInterface
MPIScatterpar_internal_compInterface
MPIScatterpar_internal_arr_intInterface
MPIScatterpar_internal_arr_int64Interface
MPIScatterpar_internal_arr_doubInterface
MPIScatterpar_internal_arr_compInterface
MPIScatterpar_internal_arr2_intInterface
MPIScatterpar_internal_arr2_int64Interface
MPIScatterpar_internal_arr2_doubInterface
MPIScatterpar_internal_arr2_compInterface
MPIScatterpar_internal_arr3_intInterface
MPIScatterpar_internal_arr3_doubInterface
MPIScatterpar_internal_arr3_compInterface
MPIScatterpar_internal_arr4_intInterface
MPIScatterpar_internal_arr4_doubInterface
MPIScatterpar_internal_arr4_int64Interface
MPIScatter_autopar_internal_intInterface
MPIScatter_autopar_internal_int64Interface
MPIScatter_autopar_internal_doubInterface
MPIScatter_autopar_internal_compInterface
MPIScatter_autopar_internal_arr_intInterface
MPIScatter_autopar_internal_arr_int64Interface
MPIScatter_autopar_internal_arr_doubInterface
MPIScatter_autopar_internal_arr_compInterface
MPIScatter_autopar_internal_arr2_intInterface
MPIScatter_autopar_internal_arr2_int64Interface
MPIScatter_autopar_internal_arr2_doubInterface
MPIScatter_autopar_internal_arr2_compInterface
MPIScatter_autopar_internal_arr3_intInterface
MPIScatter_autopar_internal_arr3_doubInterface
MPIScatter_autopar_internal_arr3_compInterface
MPIScatter_autopar_internal_arr4_intInterface
MPIScatter_autopar_internal_arr4_doubInterface
MPIScatter_autopar_internal_arr4_int64Interface
MPIScatter_auto_arr2_comppar_internal_arr2_compSubroutine
MPIScatter_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPIScatter_auto_arr2_intpar_internal_arr2_intSubroutine
MPIScatter_auto_arr2_int64par_internal_arr2_int64Subroutine
MPIScatter_auto_arr3_comppar_internal_arr3_compSubroutine
MPIScatter_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPIScatter_auto_arr3_intpar_internal_arr3_intSubroutine
MPIScatter_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPIScatter_auto_arr4_intpar_internal_arr4_intSubroutine
MPIScatter_auto_arr4_int64par_internal_arr4_int64Subroutine
MPIScatter_auto_arr_comppar_internal_arr_compSubroutine
MPIScatter_auto_arr_doubpar_internal_arr_doubSubroutine
MPIScatter_auto_arr_intpar_internal_arr_intSubroutine
MPIScatter_auto_arr_int64par_internal_arr_int64Subroutine
MPIScatter_auto_comppar_internal_compSubroutine
MPIScatter_auto_doubpar_internal_doubSubroutine
MPIScatter_auto_intpar_internal_intSubroutine
MPIScatter_auto_int64par_internal_int64Subroutine
MPIScatter_lenpar_internal_intInterface
MPIScatter_lenpar_internal_int64Interface
MPIScatter_lenpar_internal_doubInterface
MPIScatter_lenpar_internal_compInterface
MPIScatter_lenpar_internal_arr_intInterface
MPIScatter_lenpar_internal_arr_int64Interface
MPIScatter_lenpar_internal_arr_doubInterface
MPIScatter_lenpar_internal_arr_compInterface
MPIScatter_lenpar_internal_arr2_intInterface
MPIScatter_lenpar_internal_arr2_int64Interface
MPIScatter_lenpar_internal_arr2_doubInterface
MPIScatter_lenpar_internal_arr2_compInterface
MPIScatter_lenpar_internal_arr3_intInterface
MPIScatter_lenpar_internal_arr3_doubInterface
MPIScatter_lenpar_internal_arr3_compInterface
MPIScatter_lenpar_internal_arr4_intInterface
MPIScatter_lenpar_internal_arr4_doubInterface
MPIScatter_lenpar_internal_arr4_int64Interface
MPIScatter_len_arr2_comppar_internal_arr2_compSubroutine
MPIScatter_len_arr2_doubpar_internal_arr2_doubSubroutine
MPIScatter_len_arr2_intpar_internal_arr2_intSubroutine
MPIScatter_len_arr2_int64par_internal_arr2_int64Subroutine
MPIScatter_len_arr3_comppar_internal_arr3_compSubroutine
MPIScatter_len_arr3_doubpar_internal_arr3_doubSubroutine
MPIScatter_len_arr3_intpar_internal_arr3_intSubroutine
MPIScatter_len_arr4_doubpar_internal_arr4_doubSubroutine
MPIScatter_len_arr4_intpar_internal_arr4_intSubroutine
MPIScatter_len_arr4_int64par_internal_arr4_int64Subroutine
MPIScatter_len_arr_comppar_internal_arr_compSubroutine
MPIScatter_len_arr_doubpar_internal_arr_doubSubroutine
MPIScatter_len_arr_intpar_internal_arr_intSubroutine
MPIScatter_len_arr_int64par_internal_arr_int64Subroutine
MPIScatter_len_comppar_internal_compSubroutine
MPIScatter_len_doubpar_internal_doubSubroutine
MPIScatter_len_intpar_internal_intSubroutine
MPIScatter_len_int64par_internal_int64Subroutine
MPIScatterVpar_internal_intInterface
MPIScatterVpar_internal_int64Interface
MPIScatterVpar_internal_doubInterface
MPIScatterVpar_internal_compInterface
MPIScatterVpar_internal_arr_intInterface
MPIScatterVpar_internal_arr_int64Interface
MPIScatterVpar_internal_arr_doubInterface
MPIScatterVpar_internal_arr_compInterface
MPIScatterVpar_internal_arr2_intInterface
MPIScatterVpar_internal_arr2_int64Interface
MPIScatterVpar_internal_arr2_doubInterface
MPIScatterVpar_internal_arr2_compInterface
MPIScatterVpar_internal_arr3_intInterface
MPIScatterVpar_internal_arr3_doubInterface
MPIScatterVpar_internal_arr3_compInterface
MPIScatterVpar_internal_arr4_intInterface
MPIScatterVpar_internal_arr4_doubInterface
MPIScatterVpar_internal_arr4_int64Interface
MPIScatterV_len2par_internal_intInterface
MPIScatterV_len2par_internal_int64Interface
MPIScatterV_len2par_internal_doubInterface
MPIScatterV_len2par_internal_compInterface
MPIScatterV_len2par_internal_arr_intInterface
MPIScatterV_len2par_internal_arr_int64Interface
MPIScatterV_len2par_internal_arr_doubInterface
MPIScatterV_len2par_internal_arr_compInterface
MPIScatterV_len2par_internal_arr2_intInterface
MPIScatterV_len2par_internal_arr2_int64Interface
MPIScatterV_len2par_internal_arr2_doubInterface
MPIScatterV_len2par_internal_arr2_compInterface
MPIScatterV_len2par_internal_arr3_intInterface
MPIScatterV_len2par_internal_arr3_doubInterface
MPIScatterV_len2par_internal_arr3_compInterface
MPIScatterV_len2par_internal_arr4_intInterface
MPIScatterV_len2par_internal_arr4_doubInterface
MPIScatterV_len2par_internal_arr4_int64Interface
MPIScatterV_len2_arr2_comppar_internal_arr2_compSubroutine
MPIScatterV_len2_arr2_doubpar_internal_arr2_doubSubroutine
MPIScatterV_len2_arr2_intpar_internal_arr2_intSubroutine
MPIScatterV_len2_arr2_int64par_internal_arr2_int64Subroutine
MPIScatterV_len2_arr3_comppar_internal_arr3_compSubroutine
MPIScatterV_len2_arr3_doubpar_internal_arr3_doubSubroutine
MPIScatterV_len2_arr3_intpar_internal_arr3_intSubroutine
MPIScatterV_len2_arr4_doubpar_internal_arr4_doubSubroutine
MPIScatterV_len2_arr4_intpar_internal_arr4_intSubroutine
MPIScatterV_len2_arr4_int64par_internal_arr4_int64Subroutine
MPIScatterV_len2_arr_comppar_internal_arr_compSubroutine
MPIScatterV_len2_arr_doubpar_internal_arr_doubSubroutine
MPIScatterV_len2_arr_intpar_internal_arr_intSubroutine
MPIScatterV_len2_arr_int64par_internal_arr_int64Subroutine
MPIScatterV_len2_comppar_internal_compSubroutine
MPIScatterV_len2_doubpar_internal_doubSubroutine
MPIScatterV_len2_intpar_internal_intSubroutine
MPIScatterV_len2_int64par_internal_int64Subroutine
MPISendpar_internal_intInterface
MPISendpar_internal_int64Interface
MPISendpar_internal_doubInterface
MPISendpar_internal_compInterface
MPISendpar_internal_arr_intInterface
MPISendpar_internal_arr_int64Interface
MPISendpar_internal_arr_doubInterface
MPISendpar_internal_arr_compInterface
MPISendpar_internal_arr2_intInterface
MPISendpar_internal_arr2_int64Interface
MPISendpar_internal_arr2_doubInterface
MPISendpar_internal_arr2_compInterface
MPISendpar_internal_arr3_intInterface
MPISendpar_internal_arr3_doubInterface
MPISendpar_internal_arr3_compInterface
MPISendpar_internal_arr4_intInterface
MPISendpar_internal_arr4_doubInterface
MPISendpar_internal_arr4_int64Interface
MPISend_arr2_comppar_internal_arr2_compSubroutine
MPISend_arr2_doubpar_internal_arr2_doubSubroutine
MPISend_arr2_intpar_internal_arr2_intSubroutine
MPISend_arr2_int64par_internal_arr2_int64Subroutine
MPISend_arr3_comppar_internal_arr3_compSubroutine
MPISend_arr3_doubpar_internal_arr3_doubSubroutine
MPISend_arr3_intpar_internal_arr3_intSubroutine
MPISend_arr4_doubpar_internal_arr4_doubSubroutine
MPISend_arr4_intpar_internal_arr4_intSubroutine
MPISend_arr4_int64par_internal_arr4_int64Subroutine
MPISend_arr_comppar_internal_arr_compSubroutine
MPISend_arr_doubpar_internal_arr_doubSubroutine
MPISend_arr_intpar_internal_arr_intSubroutine
MPISend_arr_int64par_internal_arr_int64Subroutine
MPISend_comppar_internal_compSubroutine
MPISend_doubpar_internal_doubSubroutine
MPISend_intpar_internal_intSubroutine
MPISend_int64par_internal_int64Subroutine
MPIStopAllpar_internalSubroutine
MPISumpar_internal_intInterface
MPISumpar_internal_int64Interface
MPISumpar_internal_doubInterface
MPISumpar_internal_compInterface
MPISumpar_internal_arr_intInterface
MPISumpar_internal_arr_int64Interface
MPISumpar_internal_arr_doubInterface
MPISumpar_internal_arr_compInterface
MPISumpar_internal_arr2_intInterface
MPISumpar_internal_arr2_int64Interface
MPISumpar_internal_arr2_doubInterface
MPISumpar_internal_arr2_compInterface
MPISumpar_internal_arr3_intInterface
MPISumpar_internal_arr3_doubInterface
MPISumpar_internal_arr3_compInterface
MPISumpar_internal_arr4_intInterface
MPISumpar_internal_arr4_doubInterface
MPISumpar_internal_arr4_int64Interface
MPISum_autopar_internal_intInterface
MPISum_autopar_internal_int64Interface
MPISum_autopar_internal_doubInterface
MPISum_autopar_internal_compInterface
MPISum_autopar_internal_arr_intInterface
MPISum_autopar_internal_arr_int64Interface
MPISum_autopar_internal_arr_doubInterface
MPISum_autopar_internal_arr_compInterface
MPISum_autopar_internal_arr2_intInterface
MPISum_autopar_internal_arr2_int64Interface
MPISum_autopar_internal_arr2_doubInterface
MPISum_autopar_internal_arr2_compInterface
MPISum_autopar_internal_arr3_intInterface
MPISum_autopar_internal_arr3_doubInterface
MPISum_autopar_internal_arr3_compInterface
MPISum_autopar_internal_arr4_intInterface
MPISum_autopar_internal_arr4_doubInterface
MPISum_autopar_internal_arr4_int64Interface
MPISum_auto_arr2_comppar_internal_arr2_compSubroutine
MPISum_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPISum_auto_arr2_intpar_internal_arr2_intSubroutine
MPISum_auto_arr2_int64par_internal_arr2_int64Subroutine
MPISum_auto_arr3_comppar_internal_arr3_compSubroutine
MPISum_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPISum_auto_arr3_intpar_internal_arr3_intSubroutine
MPISum_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPISum_auto_arr4_intpar_internal_arr4_intSubroutine
MPISum_auto_arr4_int64par_internal_arr4_int64Subroutine
MPISum_auto_arr_comppar_internal_arr_compSubroutine
MPISum_auto_arr_doubpar_internal_arr_doubSubroutine
MPISum_auto_arr_intpar_internal_arr_intSubroutine
MPISum_auto_arr_int64par_internal_arr_int64Subroutine
MPISum_auto_comppar_internal_compSubroutine
MPISum_auto_doubpar_internal_doubSubroutine
MPISum_auto_intpar_internal_intSubroutine
MPISum_auto_int64par_internal_int64Subroutine
MPISum_lenpar_internal_intInterface
MPISum_lenpar_internal_int64Interface
MPISum_lenpar_internal_doubInterface
MPISum_lenpar_internal_compInterface
MPISum_lenpar_internal_arr_intInterface
MPISum_lenpar_internal_arr_int64Interface
MPISum_lenpar_internal_arr_doubInterface
MPISum_lenpar_internal_arr_compInterface
MPISum_lenpar_internal_arr2_intInterface
MPISum_lenpar_internal_arr2_int64Interface
MPISum_lenpar_internal_arr2_doubInterface
MPISum_lenpar_internal_arr2_compInterface
MPISum_lenpar_internal_arr3_intInterface
MPISum_lenpar_internal_arr3_doubInterface
MPISum_lenpar_internal_arr3_compInterface
MPISum_lenpar_internal_arr4_intInterface
MPISum_lenpar_internal_arr4_doubInterface
MPISum_lenpar_internal_arr4_int64Interface
MPISum_len_arr2_comppar_internal_arr2_compSubroutine
MPISum_len_arr2_doubpar_internal_arr2_doubSubroutine
MPISum_len_arr2_intpar_internal_arr2_intSubroutine
MPISum_len_arr2_int64par_internal_arr2_int64Subroutine
MPISum_len_arr3_comppar_internal_arr3_compSubroutine
MPISum_len_arr3_doubpar_internal_arr3_doubSubroutine
MPISum_len_arr3_intpar_internal_arr3_intSubroutine
MPISum_len_arr4_doubpar_internal_arr4_doubSubroutine
MPISum_len_arr4_intpar_internal_arr4_intSubroutine
MPISum_len_arr4_int64par_internal_arr4_int64Subroutine
MPISum_len_arr_comppar_internal_arr_compSubroutine
MPISum_len_arr_doubpar_internal_arr_doubSubroutine
MPISum_len_arr_intpar_internal_arr_intSubroutine
MPISum_len_arr_int64par_internal_arr_int64Subroutine
MPISum_len_comppar_internal_compSubroutine
MPISum_len_doubpar_internal_doubSubroutine
MPISum_len_intpar_internal_intSubroutine
MPISum_len_int64par_internal_int64Subroutine
MPISumAllpar_internal_intInterface
MPISumAllpar_internal_int64Interface
MPISumAllpar_internal_doubInterface
MPISumAllpar_internal_compInterface
MPISumAllpar_internal_arr_intInterface
MPISumAllpar_internal_arr_int64Interface
MPISumAllpar_internal_arr_doubInterface
MPISumAllpar_internal_arr_compInterface
MPISumAllpar_internal_arr2_intInterface
MPISumAllpar_internal_arr2_int64Interface
MPISumAllpar_internal_arr2_doubInterface
MPISumAllpar_internal_arr2_compInterface
MPISumAllpar_internal_arr3_intInterface
MPISumAllpar_internal_arr3_doubInterface
MPISumAllpar_internal_arr3_compInterface
MPISumAllpar_internal_arr4_intInterface
MPISumAllpar_internal_arr4_doubInterface
MPISumAllpar_internal_arr4_int64Interface
MPISumAll_autopar_internal_intInterface
MPISumAll_autopar_internal_int64Interface
MPISumAll_autopar_internal_doubInterface
MPISumAll_autopar_internal_compInterface
MPISumAll_autopar_internal_arr_intInterface
MPISumAll_autopar_internal_arr_int64Interface
MPISumAll_autopar_internal_arr_doubInterface
MPISumAll_autopar_internal_arr_compInterface
MPISumAll_autopar_internal_arr2_intInterface
MPISumAll_autopar_internal_arr2_int64Interface
MPISumAll_autopar_internal_arr2_doubInterface
MPISumAll_autopar_internal_arr2_compInterface
MPISumAll_autopar_internal_arr3_intInterface
MPISumAll_autopar_internal_arr3_doubInterface
MPISumAll_autopar_internal_arr3_compInterface
MPISumAll_autopar_internal_arr4_intInterface
MPISumAll_autopar_internal_arr4_doubInterface
MPISumAll_autopar_internal_arr4_int64Interface
MPISumAll_auto_arr2_comppar_internal_arr2_compSubroutine
MPISumAll_auto_arr2_doubpar_internal_arr2_doubSubroutine
MPISumAll_auto_arr2_intpar_internal_arr2_intSubroutine
MPISumAll_auto_arr2_int64par_internal_arr2_int64Subroutine
MPISumAll_auto_arr3_comppar_internal_arr3_compSubroutine
MPISumAll_auto_arr3_doubpar_internal_arr3_doubSubroutine
MPISumAll_auto_arr3_intpar_internal_arr3_intSubroutine
MPISumAll_auto_arr4_doubpar_internal_arr4_doubSubroutine
MPISumAll_auto_arr4_intpar_internal_arr4_intSubroutine
MPISumAll_auto_arr4_int64par_internal_arr4_int64Subroutine
MPISumAll_auto_arr_comppar_internal_arr_compSubroutine
MPISumAll_auto_arr_doubpar_internal_arr_doubSubroutine
MPISumAll_auto_arr_intpar_internal_arr_intSubroutine
MPISumAll_auto_arr_int64par_internal_arr_int64Subroutine
MPISumAll_auto_comppar_internal_compSubroutine
MPISumAll_auto_doubpar_internal_doubSubroutine
MPISumAll_auto_intpar_internal_intSubroutine
MPISumAll_auto_int64par_internal_int64Subroutine
MPISumAll_lenpar_internal_intInterface
MPISumAll_lenpar_internal_int64Interface
MPISumAll_lenpar_internal_doubInterface
MPISumAll_lenpar_internal_compInterface
MPISumAll_lenpar_internal_arr_intInterface
MPISumAll_lenpar_internal_arr_int64Interface
MPISumAll_lenpar_internal_arr_doubInterface
MPISumAll_lenpar_internal_arr_compInterface
MPISumAll_lenpar_internal_arr2_intInterface
MPISumAll_lenpar_internal_arr2_int64Interface
MPISumAll_lenpar_internal_arr2_doubInterface
MPISumAll_lenpar_internal_arr2_compInterface
MPISumAll_lenpar_internal_arr3_intInterface
MPISumAll_lenpar_internal_arr3_doubInterface
MPISumAll_lenpar_internal_arr3_compInterface
MPISumAll_lenpar_internal_arr4_intInterface
MPISumAll_lenpar_internal_arr4_doubInterface
MPISumAll_lenpar_internal_arr4_int64Interface
MPISumAll_len_arr2_comppar_internal_arr2_compSubroutine
MPISumAll_len_arr2_doubpar_internal_arr2_doubSubroutine
MPISumAll_len_arr2_intpar_internal_arr2_intSubroutine
MPISumAll_len_arr2_int64par_internal_arr2_int64Subroutine
MPISumAll_len_arr3_comppar_internal_arr3_compSubroutine
MPISumAll_len_arr3_doubpar_internal_arr3_doubSubroutine
MPISumAll_len_arr3_intpar_internal_arr3_intSubroutine
MPISumAll_len_arr4_doubpar_internal_arr4_doubSubroutine
MPISumAll_len_arr4_intpar_internal_arr4_intSubroutine
MPISumAll_len_arr4_int64par_internal_arr4_int64Subroutine
MPISumAll_len_arr_comppar_internal_arr_compSubroutine
MPISumAll_len_arr_doubpar_internal_arr_doubSubroutine
MPISumAll_len_arr_intpar_internal_arr_intSubroutine
MPISumAll_len_arr_int64par_internal_arr_int64Subroutine
MPISumAll_len_comppar_internal_compSubroutine
MPISumAll_len_doubpar_internal_doubSubroutine
MPISumAll_len_intpar_internal_intSubroutine
MPISumAll_len_int64par_internal_int64Subroutine
mult_ham_vector_real_ssdavidson_semistochSubroutine
mult_hamil_vector_direct_cihamiltonian_linalgInterface
mult_hamil_vector_direct_ci_complexhamiltonian_linalgSubroutine
mult_hamil_vector_direct_ci_realhamiltonian_linalgSubroutine
mult_hamil_vector_par_sparsehamiltonian_linalgInterface
mult_hamil_vector_par_sparse_complexhamiltonian_linalgSubroutine
mult_hamil_vector_par_sparse_realhamiltonian_linalgSubroutine
mult_hamil_vector_sparsehamiltonian_linalgInterface
mult_hamil_vector_sparse_complexhamiltonian_linalgSubroutine
mult_hamil_vector_sparse_realhamiltonian_linalgSubroutine
mult_SpinProj_t_intorb_idx_modFunction
multiply_hamil_and_vectorhamiltonian_linalgInterface
multiply_hamil_and_vector_complexhamiltonian_linalgSubroutine
multiply_hamil_and_vector_fullhamiltonian_linalgInterface
multiply_hamil_and_vector_full_complexhamiltonian_linalgSubroutine
multiply_hamil_and_vector_full_realhamiltonian_linalgSubroutine
multiply_hamil_and_vector_realhamiltonian_linalgSubroutine
multiply_hamil_and_vector_ssdavidson_semistochInterface
my_closeinput_parser_modSubroutine

Close the file.

MY_HPSImatmul_modSubroutine
my_minlocmatrix_utilFunction
my_minlocmatrix_utilFunction
my_minvalmatrix_utilFunction
my_minvalmatrix_utilFunction
my_rewindinput_parser_modSubroutine

Rewind the file

n_compositionsgasci_supergroup_indexFunction

Return the number of compositions for k summands and a sum of n

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near_zerobasic_float_mathInterface
near_zero_complex_dpbasic_float_mathFunction
near_zero_complex_spbasic_float_mathFunction
near_zero_real_dpbasic_float_mathFunction
near_zero_real_spbasic_float_mathFunction
neci_backtraceerror_handling_neciInterface
neci_backtraceerror_handling_neciInterface
NECI_BANDMfrsblk_modSubroutine
neci_etimeutil_modFunction
neci_flusherror_handling_neciInterface
neci_flusherror_handling_neciInterface
NECI_FRSBLKfrsblk_modSubroutine
NECI_FRSBLKHfrsblk_modSubroutine
neci_getargutil_mod.F90Subroutine
NECI_HPSIfrsblk_modSubroutine
neci_iargcutil_mod.F90Function
NECI_ICOPYutil_modSubroutine
NECI_JACOBIfrsblk_modSubroutine
NECI_KRYREFfrsblk_modSubroutine
NECI_MGSfrsblk_modSubroutine
NECI_MY_GSORTHOfrsblk_modSubroutine
NECI_OVLAPfrsblk_modSubroutine
NECI_PRJCNVfrsblk_modSubroutine
NECI_PRPKRVfrsblk_modSubroutine
NECI_PUTTABfrsblk_modSubroutine
NECI_PUTTMATfrsblk_modSubroutine
NECI_REORDERfrsblk_modSubroutine
NECI_RGSfrsblk_modSubroutine
NECI_ROTATEfrsblk_modSubroutine
NECI_RSDBLKfrsblk_modSubroutine
NECI_SETUP_MATRIXfrsblk_modSubroutine
neci_sigintneci_signalsSubroutine
neci_sigintneci_signalsSubroutine
NECI_UINVfrsblk_modSubroutine
NECI_WRITE_MATRIXfrsblk_modSubroutine
NECICalcEndNECICore.F90Subroutine
NECICalcInitNECICore.F90Subroutine

we prepare the contribution of the 2 body transcorrelated operator

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NECICodeEndNECICore.F90Subroutine
NECICodeInitNECICore.F90Subroutine
NECICoreNECICore.F90Subroutine
necicoreNECIInterface
NECImainmolcas_interface.F90Subroutine
NECIReceiveVASPDatavasp_interfaceSubroutine
need_load_balancingload_balanceFunction

Gauge if a load balancing step shall be taken given the current load-imbalance measure lt_imb @param[in] lt_imb current load imbalance measure: Time lost due to load imbalance during the last 100 iterations divided by the total time taken for these @result t_lb true if a load balancing step is justified

neg_SpinProj_torb_idx_modFunction
negScaleFunctionfcimc_pointed_fnsFunction
neq_CSF_Info_tguga_bitRepOpsFunction
neq_EnumBase_tutil_modFunction
neq_SpatOrbIdx_torb_idx_modFunction
neq_SpinOrbIdx_torb_idx_modFunction
neq_SpinProj_t_SpinProj_torb_idx_modFunction
neq_Token_tfortran_stringsFunction
neq_Token_tfortran_stringsFunction
new_child_stats_normalfcimc_pointed_fnsSubroutine
new_CSF_Info_tguga_bitRepOpsSubroutine
new_info_tableguga_pchb_classSubroutine
NewParentDetSymExcit4Subroutine
NEWTMatIndOneEIntsFunction
nextinput_parser_modFunction

Return the next Token and increment the iterator.

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next_compositiongasci_supergroup_indexFunction

Return the next composition.

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next_supergroupgasci_supergroup_indexFunction

Return the next supergoup

nextlineinput_parser_modFunction

Return if the next line can be read. It is written to the out-argument.

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nI_invariant_ladder_op_excSD_spin_purification_modInterface
nI_invariant_ladder_op_exc_Excite_1_tSD_spin_purification_modFunction

Evaluates

nI_invariant_ladder_op_exc_Excite_2_tSD_spin_purification_modFunction

Evaluates

nI_invariant_ladder_op_exc_Excite_3_tSD_spin_purification_modFunction

Evaluates

nI_invariant_S2_expval_excSD_spin_purification_modInterface
nI_invariant_S2_expval_exc_Excite_1_tSD_spin_purification_modFunction

Evaluates

nI_invariant_S2_expval_exc_Excite_2_tSD_spin_purification_modFunction

Evaluates

nI_invariant_S2_expval_exc_Excite_3_tSD_spin_purification_modFunction

Evaluates

nI_invariant_sltcnd_2_basesltcnd_modFunction
nI_invariant_sltcnd_2_purify_spinsltcnd_modFunction
nI_invariant_sltcnd_3_basesltcnd_modFunction
nI_invariant_sltcnd_excitsltcnd_modInterface
normmatrix_utilFunction
normmatrix_utilFunction
norm_cmplxmatrix_utilFunction
norm_cmplxmatrix_utilFunction
normalize_gf_overlapreal_time_procsSubroutine
null_encode_childfcimc_pointed_fnsSubroutine
nullify_ilutbit_repsSubroutine
nullify_ilut_partbit_repsSubroutine
nullUMatUMatCacheFunction
numBasisIndicesUMatCacheFunction
obtain_h2_psiverlet_auxSubroutine
occupation_allowedexcitation_typesInterface

Return true if the excitation is allowed by occupation of the starting determinant

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occupation_allowed_Excite_0_texcitation_typesFunction
occupation_allowed_Excite_1_texcitation_typesFunction
occupation_allowed_Excite_2_texcitation_typesFunction
occupation_allowed_Excite_3_texcitation_typesFunction
oldLMatIndlMat_indexingFunction
on_line_2dlattice_modFunction
one_elec_intrdm_integral_fnsFunction
openLMat_classSubroutine

Open an hdf5 file containing 6-index integrals @param[in] filename name of the file @param[out] nInts number of integrals stored in the file (normally only nonzeros)

open_create_statsfcimc_outputSubroutine
open_new_fileutil_modSubroutine
open_pops_headPopsfileModSubroutine
open_replica_est_filereplica_estimatesSubroutine
open_shell_productlattice_models_utilsFunction
open_state_filefcimc_outputSubroutine
openTauContourFilereal_time_procsSubroutine
operator (.complement.)sets_modInterface

Calculate the complement A / B

operator(.arrgt.)util_mod_comparisons_intInterface
operator(.arrgt.)util_mod_comparisons_int64Interface
operator(.arrgt.)util_mod_comparisons_realInterface
operator(.arrgt.)util_mod_comparisons_doubInterface
operator(.arrgt.)util_mod_comparisons_symInterface
operator(.arrgt.)util_mod_comparisons_sppInterface
operator(.arrlt.)util_mod_comparisons_intInterface
operator(.arrlt.)util_mod_comparisons_int64Interface
operator(.arrlt.)util_mod_comparisons_realInterface
operator(.arrlt.)util_mod_comparisons_doubInterface
operator(.arrlt.)util_mod_comparisons_symInterface
operator(.arrlt.)util_mod_comparisons_sppInterface
operator(.cap.)sets_modInterface

Calculate the intersection A ∩ B

operator(.div.)util_modInterface
operator(.eq.)SystemDataInterface
operator(.eq.)SymDataInterface
operator(.gt.)SystemDataInterface
operator(.gt.)SymDataInterface
operator(.gt.)sort_mod_intInterface
operator(.gt.)sort_mod_int64Interface
operator(.gt.)sort_mod_doubInterface
operator(.gt.)sort_mod_symInterface
operator(.gt.)sort_mod_sympairprodInterface
operator(.gt.)sort_mod_cmplxInterface
operator(.gt.)sort_mod_a_iInterface
operator(.gt.)sort_mod_a_i64Interface
operator(.gt.)sort_mod_a_i64_customInterface
operator(.gt.)sort_mod_a_i_customInterface
operator(.gt.)sort_mod_a_dInterface
operator(.gt.)sort_mod_i_iInterface
operator(.gt.)sort_mod_i_dInterface
operator(.gt.)sort_mod_i_a_iInterface
operator(.gt.)sort_mod_i_a_i64Interface
operator(.gt.)sort_mod_i_a_dInterface
operator(.gt.)sort_mod_i_a_cInterface
operator(.gt.)sort_mod_d_iInterface
operator(.gt.)sort_mod_d_dInterface
operator(.gt.)sort_mod_d_i64Interface
operator(.gt.)sort_mod_d_a_iInterface
operator(.gt.)sort_mod_d_a_i64Interface
operator(.gt.)sort_mod_d_a_dInterface
operator(.gt.)sort_mod_sym_a_iInterface
operator(.gt.)sort_mod_sym_a_i64Interface
operator(.gt.)sort_mod_i64_i64Interface
operator(.gt.)sort_mod_i64_dInterface
operator(.gt.)sort_mod_i64_a_iInterface
operator(.gt.)sort_mod_int64_arr_int64Interface
operator(.gt.)sort_mod_i64_a_dInterface
operator(.gt.)sort_mod_i64_a_cInterface
operator(.gt.)sort_mod_i_d_dInterface
operator(.gt.)sort_mod_i64_d_dInterface
operator(.gt.)sort_mod_i_a_i_d_iInterface
operator(.gt.)sort_mod_i64_a_i64_d_i64Interface
operator(.gt.)sort_mod_i_a_i64_d_iInterface
operator(.gt.)sort_mod_i64_a_i_d_i64Interface
operator(.gt.)sort_mod_a_i_a_iInterface
operator(.gt.)sort_mod_a_i_a_i_customInterface
operator(.gt.)sort_mod_a_i_a_dInterface
operator(.gt.)sort_mod_a_i_iInterface
operator(.gt.)sort_mod_a_i_dInterface
operator(.gt.)sort_mod_a_i64_a_i64Interface
operator(.gt.)sort_mod_a_i64_a_i64_customInterface
operator(.gt.)sort_mod_a_i64_a_dInterface
operator(.gt.)sort_mod_a_i64_a_d_customInterface
operator(.gt.)sort_mod_a_i64_iInterface
operator(.gt.)sort_mod_a_i64_i64Interface
operator(.gt.)sort_mod_a_i64_dInterface
operator(.gt.)sort_mod_a_d_dInterface
operator(.gt.)sort_mod_a_d_iInterface
operator(.gt.)sort_mod_a_d_a_dInterface
operator(.gt.)sort_mod_a_d_a_iInterface
operator(.gt.)sort_mod_a_d_a_i64Interface
operator(.gt.)sort_mod_a_i_i_dInterface
operator(.gt.)sort_mod_a_i_i64_dInterface
operator(.gt.)sort_mod_a_i64_i_dInterface
operator(.gt.)sort_mod_a_i64_d_dInterface
operator(.gt.)sort_mod_a_i64_i64_dInterface
operator(.gt.)sort_mod_i_a_i64_lInterface
operator(.gt.)sort_mod_i64_a_i64_lInterface
operator(.gt.)sort_mod_i_a_i_dInterface
operator(.gt.)sort_mod_i64_a_i_dInterface
operator(.gt.)sort_mod_i_a_i64_dInterface
operator(.gt.)sort_mod_i64_a_i64_dInterface
operator(.gt.)sort_mod_d_d_dInterface
operator(.gt.)sort_mod_d_a_d_iInterface
operator(.gt.)sort_mod_d_a_d_i64Interface
operator(.gt.)sort_mod_c_c_cInterface
operator(.gt.)sort_mod_i_i_i64_iInterface
operator(.gt.)sort_mod_d_d_d_iInterface
operator(.gt.)sort_mod_d_d_d_i64Interface
operator(.gt.)sort_mod_i64_i_i_iInterface
operator(.gt.)sort_mod_a_i64_i_d_iInterface
operator(.gt.)sort_mod_a_i64_i64_d_i64Interface
operator(.gt.)sort_mod_a_i_i_d_iInterface
operator(.gt.)sort_mod_a_i_i64_d_i64Interface
operator(.gt.)sort_mod_i64_i64_i_i_iInterface
operator(.implies.)util_modInterface
operator(.in.)fortran_stringsInterface
operator(.in.)fortran_stringsInterface
operator(.in.)sets_modInterface

Check if element is contained in set.

operator(.isclose.)basic_float_mathInterface
operator(.lt.)SystemDataInterface
operator(.lt.)SymDataInterface
operator(.lt.)sort_mod_intInterface
operator(.lt.)sort_mod_int64Interface
operator(.lt.)sort_mod_doubInterface
operator(.lt.)sort_mod_symInterface
operator(.lt.)sort_mod_sympairprodInterface
operator(.lt.)sort_mod_cmplxInterface
operator(.lt.)sort_mod_a_iInterface
operator(.lt.)sort_mod_a_i64Interface
operator(.lt.)sort_mod_a_i64_customInterface
operator(.lt.)sort_mod_a_i_customInterface
operator(.lt.)sort_mod_a_dInterface
operator(.lt.)sort_mod_i_iInterface
operator(.lt.)sort_mod_i_dInterface
operator(.lt.)sort_mod_i_a_iInterface
operator(.lt.)sort_mod_i_a_i64Interface
operator(.lt.)sort_mod_i_a_dInterface
operator(.lt.)sort_mod_i_a_cInterface
operator(.lt.)sort_mod_d_iInterface
operator(.lt.)sort_mod_d_dInterface
operator(.lt.)sort_mod_d_i64Interface
operator(.lt.)sort_mod_d_a_iInterface
operator(.lt.)sort_mod_d_a_i64Interface
operator(.lt.)sort_mod_d_a_dInterface
operator(.lt.)sort_mod_sym_a_iInterface
operator(.lt.)sort_mod_sym_a_i64Interface
operator(.lt.)sort_mod_i64_i64Interface
operator(.lt.)sort_mod_i64_dInterface
operator(.lt.)sort_mod_i64_a_iInterface
operator(.lt.)sort_mod_int64_arr_int64Interface
operator(.lt.)sort_mod_i64_a_dInterface
operator(.lt.)sort_mod_i64_a_cInterface
operator(.lt.)sort_mod_i_d_dInterface
operator(.lt.)sort_mod_i64_d_dInterface
operator(.lt.)sort_mod_i_a_i_d_iInterface
operator(.lt.)sort_mod_i64_a_i64_d_i64Interface
operator(.lt.)sort_mod_i_a_i64_d_iInterface
operator(.lt.)sort_mod_i64_a_i_d_i64Interface
operator(.lt.)sort_mod_a_i_a_iInterface
operator(.lt.)sort_mod_a_i_a_i_customInterface
operator(.lt.)sort_mod_a_i_a_dInterface
operator(.lt.)sort_mod_a_i_iInterface
operator(.lt.)sort_mod_a_i_dInterface
operator(.lt.)sort_mod_a_i64_a_i64Interface
operator(.lt.)sort_mod_a_i64_a_i64_customInterface
operator(.lt.)sort_mod_a_i64_a_dInterface
operator(.lt.)sort_mod_a_i64_a_d_customInterface
operator(.lt.)sort_mod_a_i64_iInterface
operator(.lt.)sort_mod_a_i64_i64Interface
operator(.lt.)sort_mod_a_i64_dInterface
operator(.lt.)sort_mod_a_d_dInterface
operator(.lt.)sort_mod_a_d_iInterface
operator(.lt.)sort_mod_a_d_a_dInterface
operator(.lt.)sort_mod_a_d_a_iInterface
operator(.lt.)sort_mod_a_d_a_i64Interface
operator(.lt.)sort_mod_a_i_i_dInterface
operator(.lt.)sort_mod_a_i_i64_dInterface
operator(.lt.)sort_mod_a_i64_i_dInterface
operator(.lt.)sort_mod_a_i64_d_dInterface
operator(.lt.)sort_mod_a_i64_i64_dInterface
operator(.lt.)sort_mod_i_a_i64_lInterface
operator(.lt.)sort_mod_i64_a_i64_lInterface
operator(.lt.)sort_mod_i_a_i_dInterface
operator(.lt.)sort_mod_i64_a_i_dInterface
operator(.lt.)sort_mod_i_a_i64_dInterface
operator(.lt.)sort_mod_i64_a_i64_dInterface
operator(.lt.)sort_mod_d_d_dInterface
operator(.lt.)sort_mod_d_a_d_iInterface
operator(.lt.)sort_mod_d_a_d_i64Interface
operator(.lt.)sort_mod_c_c_cInterface
operator(.lt.)sort_mod_i_i_i64_iInterface
operator(.lt.)sort_mod_d_d_d_iInterface
operator(.lt.)sort_mod_d_d_d_i64Interface
operator(.lt.)sort_mod_i64_i_i_iInterface
operator(.lt.)sort_mod_a_i64_i_d_iInterface
operator(.lt.)sort_mod_a_i64_i64_d_i64Interface
operator(.lt.)sort_mod_a_i_i_d_iInterface
operator(.lt.)sort_mod_a_i_i64_d_i64Interface
operator(.lt.)sort_mod_i64_i64_i_i_iInterface
operator(.ne.)SystemDataInterface
operator(.ne.)SymDataInterface
operator(.notin.)sets_modInterface

Check if element is not contained in set.

operator(.U.)sets_modInterface

Calculate the union A ∪ B

operator(/=)orb_idx_modInterface
operator(==)orb_idx_modInterface
opp_spin_pair_contribexcit_gens_int_weightedFunction
optimize_hubbard_time_steptau_search_histSubroutine
optimize_hubbard_time_steptau_search_histSubroutine
order_one_rdmrdm_nat_orbsSubroutine
order_quad_indices_2_2cc_amplitudesSubroutine
order_quad_indices_3_1cc_amplitudesSubroutine
ORDERBASISDeterminantsSubroutine
ORDERBASISHFhfbasis_modSubroutine
OrderCoeffT1NatOrbsModSubroutine
orthogonalise_against_previous_basis_vectorshamiltonian_linalgSubroutine
orthogonalise_replica_pairsorthogonaliseSubroutine
orthogonalise_replicasorthogonaliseSubroutine
orthogonalise_replicas_2runsorthogonaliseSubroutine
orthogonalise_replicas_lowdinorthogonaliseSubroutine
output_2rdm_wrapperrdm_finalisingSubroutine
output_average_kp_matrixkp_fciqmc_procsSubroutine
output_ci_coeffsdt_amplitudesSubroutine
output_diagnosticsfcimc_iter_utilsSubroutine
output_exact_spectrumexact_diagSubroutine
output_ftlmftlm_neciSubroutine
output_kp_matriceskp_fciqmc_procsSubroutine
output_kp_matrices_wrapperkp_fciqmc_procsSubroutine
output_molcas_rdmsguga_rdmSubroutine

Print spin-free GUGA RDMs directly in Molcas format

output_reference_spaceadi_referencesSubroutine
output_spectrumspectral_lanczosSubroutine
ov_space_indRPA_ModFunction
pairSwaputil_modSubroutine
Par2vSumParallel_CalcSubroutine
ParMP2Parallel_CalcSubroutine
parse_definedetCalcSubroutine
PC_SinglesFastWeighted_gen_excgasci_singles_pc_weightedSubroutine
PC_SinglesFastWeighted_get_pgengasci_singles_pc_weightedFunction
PC_SinglesFullyWeighted_gen_excgasci_singles_pc_weightedSubroutine
PC_SinglesFullyWeighted_get_pgengasci_singles_pc_weightedFunction
PC_SinglesWeighted_gen_excgasci_singles_pc_weightedSubroutine
PC_SinglesWeighted_get_pgengasci_singles_pc_weightedFunction
perform_crude_excitationguga_crude_approx_modSubroutine
perform_davidsondavidson_neciSubroutine
perform_davidson_ssdavidson_semistochSubroutine
perform_death_all_walkersfcimc_helperSubroutine
perform_determ_projdeterm_projSubroutine
perform_determ_proj_approx_hamdeterm_projSubroutine
perform_exact_diag_all_symmetryexact_diagSubroutine
perform_ftlmftlm_neciSubroutine
perform_kp_fciqmckp_fciqmcSubroutine
perform_lanczoslanczos_generalSubroutine
perform_multiplicationdirect_ciSubroutine
perform_orthogonality_testlanczos_generalSubroutine
perform_real_time_fciqmcreal_timeSubroutine
perform_real_time_iterationreal_timeSubroutine
perform_spawnverlet_auxSubroutine
perform_spectral_lanczosspectral_lanczosSubroutine
perform_subspace_fciqmckp_fciqmcSubroutine
perform_verlet_iterationreal_timeSubroutine
PerformFCIMCycParFciMCParModSubroutine
permute_umat_indsLMat_freezeFunction

Returns the UMatInd values of all possible permutations of the input indices @param[in] a,b,c,d orbital indices of a two-body element @return inds array of size 4 containing the indices of UMat corresponding to these four orbitals (in this order) and their hermitian conjugates entries of 0 indicate that no position in UMat has to be addressed

perturb_detperturbationsSubroutine
pgen_select_a_orbexcit_gen_5Subroutine
pgen_select_orbexcit_gens_int_weightedSubroutine
pgen_select_orb_guga_molguga_excitationsSubroutine
pgen_single_4indexcit_gens_int_weightedFunction
pgen_weighted_elecsexcit_gens_int_weightedFunction
pick_a_orbexcit_gen_5Function
pick_a_orb_guga_molguga_excitationsSubroutine
pick_a_orbital_hubbardk_space_hubbardSubroutine
pick_ab_orbitals_hubbardk_space_hubbardSubroutine
pick_ab_orbitals_par_hubbardk_space_hubbardSubroutine
pick_b_orb_guga_molguga_excitationsSubroutine
pick_bc_orbitals_hubbardk_space_hubbardSubroutine
pick_biased_elecsexcit_gens_int_weightedSubroutine
pick_elec_pairsymrandexcit3Subroutine
pick_elec_pair_uniform_gugaguga_excitationsSubroutine
pick_from_cum_listlattice_models_utilsSubroutine
pick_holeexcit_gens_int_weightedFunction
pick_hole_from_active_spacegasci_disconnectedFunction
pick_hole_pair_biasedexcit_gens_int_weightedSubroutine
pick_hole_spnexcit_gens_int_weightedFunction
pick_likespin_elec_pairsymrandexcit_Ex_magSubroutine
pick_occupied_orbitalback_spawnSubroutine
pick_occupied_orbital_hubbardback_spawnSubroutine
pick_occupied_orbital_singleback_spawnSubroutine
pick_occupied_orbital_uegback_spawnSubroutine
pick_oppspin_elecsexcit_gens_int_weightedSubroutine
pick_orbitals_double_pchbguga_pchb_classSubroutine
pick_orbitals_double_pchbguga_pchb_excitgenSubroutine
pick_orbitals_guga_heisenbergtJ_modelSubroutine
pick_orbitals_guga_tJtJ_modelSubroutine
pick_orbitals_pure_uniform_singlesguga_pchb_classSubroutine
pick_orbitals_pure_uniform_singlesguga_pchb_excitgenSubroutine
pick_orbitals_single_crudeguga_crude_approx_modSubroutine
pick_random_4indguga_crude_approx_modSubroutine
pick_random_holelattice_models_utilsSubroutine
pick_random_occ_impurityimpurity_modelsFunction
pick_random_unocc_impurityimpurity_modelsFunction
pick_second_occupied_orbitalback_spawnSubroutine
pick_source_el_single_excitimpurity_modelsFunction
pick_spin_opp_elecslattice_models_utilsSubroutine
pick_spin_opp_holeslattice_models_utilsSubroutine
pick_spin_par_elecslattice_models_utilsSubroutine
pick_three_elecstc_three_body_excitgenSubroutine
pick_three_opp_elecslattice_models_utilsSubroutine
pick_three_orbs_nosymtc_three_body_excitgenSubroutine

picks three random unoccupied orbitals, given the occupied orbitals, ignoring symmetry This is a more efficient version of pick_three_orbs_sym for the case that point-group symmetry is not used

pick_three_orbs_symtc_three_body_excitgenSubroutine
pick_three_orbs_uegtc_three_body_excitgenSubroutine
pick_uniform_elecsueg_excit_gensSubroutine
pick_uniform_spatial_holeguga_pchb_classSubroutine
pick_virtual_electron_singleback_spawnSubroutine
pick_virtual_electrons_doubleback_spawnSubroutine
pick_virtual_electrons_double_hubbardback_spawnSubroutine
pick_weighted_elecsexcit_gens_int_weightedSubroutine
pick_weighted_hole_Excite_1_tgasci_disconnectedFunction
pick_weighted_hole_Excite_2_tgasci_disconnectedFunction
PickAOrbGenRandSymExcitNUModSubroutine
PickBOrbGenRandSymExcitNUModSubroutine
PickElecPairGenRandSymExcitNUModSubroutine
pickOrbs_real_hubbard_doubleguga_excitationsSubroutine
pickOrbs_real_hubbard_singleguga_excitationsSubroutine
pickOrbs_sym_uniform_mol_doubleguga_excitationsSubroutine
pickOrbs_sym_uniform_mol_singleguga_excitationsSubroutine
pickOrbs_sym_uniform_ueg_doubleguga_excitationsSubroutine
pickOrbs_sym_uniform_ueg_singleguga_excitationsSubroutine
pickRandomOrb_forcedguga_excitationsSubroutine
pickRandomOrb_restrictedguga_excitationsSubroutine
pickRandomOrb_scalarguga_excitationsSubroutine
pickRandomOrb_vectorguga_excitationsSubroutine
PluginGuestActiveMolproPluginInterface
PluginGuestcloseMolproPluginInterface
PluginGuestopenMolproPluginInterface
PluginGuestReceiveMolproPluginInterface
PluginGuestReceiveFMolproPluginFunction
PluginGuestSendMolproPluginInterface
PluginGuestSendFMolproPluginFunction
plus_start_doubleguga_matrixElementsFunction
plus_start_singleguga_matrixElementsFunction
plus_staying_doubleguga_matrixElementsFunction
plus_staying_singleguga_matrixElementsFunction
plus_switching_doubleguga_matrixElementsFunction
plus_switching_singleguga_matrixElementsFunction
pops_init_balance_blocksload_balanceSubroutine
population_checkfcimc_iter_utilsSubroutine
pos_1d_bool_int32shared_ragged_arrayFunction
pos_1d_bool_int64shared_ragged_arrayFunction
pos_1d_cmplx_int32shared_ragged_arrayFunction
pos_1d_cmplx_int64shared_ragged_arrayFunction
pos_1d_int32_int32shared_ragged_arrayFunction
pos_1d_int32_int64shared_ragged_arrayFunction
pos_1d_int64_int32shared_ragged_arrayFunction
pos_1d_int64_int64shared_ragged_arrayFunction
pos_1d_real_int32shared_ragged_arrayFunction
pos_1d_real_int64shared_ragged_arrayFunction
pos_2d_bool_int32shared_ragged_arrayFunction
pos_2d_bool_int64shared_ragged_arrayFunction
pos_2d_cmplx_int32shared_ragged_arrayFunction
pos_2d_cmplx_int64shared_ragged_arrayFunction
pos_2d_int32_int32shared_ragged_arrayFunction
pos_2d_int32_int64shared_ragged_arrayFunction
pos_2d_int64_int32shared_ragged_arrayFunction
pos_2d_int64_int64shared_ragged_arrayFunction
pos_2d_real_int32shared_ragged_arrayFunction
pos_2d_real_int64shared_ragged_arrayFunction
powerScaleFunctionfcimc_pointed_fnsFunction
pp_weight_functionpcpp_excitgenFunction
precompute_pgentc_three_body_excitgenSubroutine
prep_ueg_dumpgen_coul_ueg_modSubroutine
pretty_printhamiltonian_linalgSubroutine
print_1rdms_from_2rdms_wrapperrdm_readingSubroutine
print_1rdms_from_sf2rdms_wrapperrdm_readingSubroutine
print_2_statesanalyse_wf_symmetrySubroutine
print_2d_histfcimc_outputSubroutine

Print out an already genereated 2d-histogram to disk The histogram is written with the two axes as first rows, then the data as a 2d-matrix @param[in] filename name of the file to write to @param[in] label1 label of the first axis @param[in] label2 label of the second axis @param[in] hists array of integers containing the histogram data for each pair of bins @param[in] bins1 bins of the first axis @param[in] bins2 bins of the second axis

print_amplitudes_kpkp_fciqmc_procsSubroutine
print_averaged_ci_coeffsdt_amplitudesSubroutine
print_basissemi_stoch_procsSubroutine
print_bit_repadi_referencesSubroutine
print_cc_amplitudescc_amplitudesSubroutine
print_cstr_localutil_modSubroutine
print_d4h_pganalyse_wf_symmetrySubroutine
print_determ_vecsemi_stoch_procsSubroutine
print_determ_vec_avsemi_stoch_procsSubroutine
print_drawing_optiongasci_singles_pc_weightedSubroutine
print_excitInfoguga_excitationsSubroutine
print_frequency_histogramstau_search_histSubroutine
print_frequency_histogramstau_search_histSubroutine
print_fval_energy_histfcimc_outputSubroutine

Wrapper function to create a 2d-histogram of the shift scale factors over energy @param[in] EnergyBinsNum resolution of the energy axis (number of bins) @param[in] FValBinsNum resolution of the factor axis (number of bins)

print_fval_pop_histfcimc_outputSubroutine

Wrapper function to create a 2d-histogram of the shift scale factors over population @param[in] PopBinsNum resolution of the population axis (number of bins) @param[in] FValBinsNum resolution of the factor axis (number of bins)

print_hamiltoniansemi_stoch_procsSubroutine
print_indicesguga_excitationsSubroutine
print_latlattice_modSubroutine
print_matrixmatrix_utilSubroutine
print_matrixmatrix_utilSubroutine
print_null_detanalyse_wf_symmetrySubroutine
print_optionsgasci_singles_pc_weightedSubroutine
print_point_group_matrix_repanalyse_wf_symmetrySubroutine
print_populations_kpkp_fciqmc_procsSubroutine
print_proje_blockserrorsSubroutine
print_rdm_popsfilerdm_finalisingSubroutine
print_rdms_spin_sym_wrapperrdm_finalisingSubroutine
print_rdms_with_spinrdm_finalisingSubroutine
print_reference_notificationadi_referencesSubroutine
print_sl_eigenvecsspectral_lanczosSubroutine
print_spinfree_2rdmrdm_finalisingSubroutine
print_spinfree_2rdm_wrapperrdm_finalisingSubroutine
print_timing_reporttiming_neciSubroutine
print_timing_reporttiming_neciSubroutine
print_vecmatrix_utilSubroutine
print_vecmatrix_utilSubroutine
print_vectorerrorsSubroutine
PrintBlockingFciMCLoggingModSubroutine
PrintFCIMCPsifcimc_outputSubroutine
PrintHighPopsfcimc_outputSubroutine
PrintIntegralsRotateOrbsModSubroutine
PrintMemoryMemoryManagerSubroutine
PrintMemoryMemoryManagerSubroutine
PrintOccTableNatOrbsModSubroutine
PrintOrbOccsNatOrbsModSubroutine
printProjEContribkMatProjESubroutine
PrintRepeatROFCIDUMPRotateOrbsModSubroutine
PrintROFCIDUMPRotateOrbsModSubroutine
PrintROFCIDUMP_RDMrdm_nat_orbsSubroutine
PrintShiftBlockingFciMCLoggingModSubroutine
probability_oneguga_matrixElementsFunction
proc_most_populated_statessemi_stoch_procsSubroutine
process_part_cont_timecont_timeFunction
project_hamiltoniandavidson_neciSubroutine
project_hamiltonian_lanczoslanczos_generalSubroutine
project_hamiltonian_ssdavidson_semistochSubroutine
ptr_abuse_1dutil_mod_cpts_intInterface
ptr_abuse_1dutil_mod_cpts_int64Interface
ptr_abuse_1dutil_mod_cpts_realInterface
ptr_abuse_1dutil_mod_cpts_doubInterface
ptr_abuse_1dutil_mod_cpts_logicalInterface
ptr_abuse_1dutil_mod_cpts_cplxInterface
ptr_abuse_1dutil_mod_cpts_cplx_doubInterface
ptr_abuse_1dutil_mod_cpts_symInterface
ptr_abuse_1dutil_mod_cpts_sympairprodInterface
ptr_abuse_1d_cplxutil_mod_cpts_cplxSubroutine
ptr_abuse_1d_cplx_doubutil_mod_cpts_cplx_doubSubroutine
ptr_abuse_1d_doubutil_mod_cpts_doubSubroutine
ptr_abuse_1d_intutil_mod_cpts_intSubroutine
ptr_abuse_1d_int64util_mod_cpts_int64Subroutine
ptr_abuse_1d_logicalutil_mod_cpts_logicalSubroutine
ptr_abuse_1d_realutil_mod_cpts_realSubroutine
ptr_abuse_1d_symutil_mod_cpts_symSubroutine
ptr_abuse_1d_sympairprodutil_mod_cpts_sympairprodSubroutine
ptr_abuse_2dutil_mod_cpts_intInterface
ptr_abuse_2dutil_mod_cpts_int64Interface
ptr_abuse_2dutil_mod_cpts_realInterface
ptr_abuse_2dutil_mod_cpts_doubInterface
ptr_abuse_2dutil_mod_cpts_logicalInterface
ptr_abuse_2dutil_mod_cpts_cplxInterface
ptr_abuse_2dutil_mod_cpts_cplx_doubInterface
ptr_abuse_2dutil_mod_cpts_symInterface
ptr_abuse_2dutil_mod_cpts_sympairprodInterface
ptr_abuse_2d_cplxutil_mod_cpts_cplxSubroutine
ptr_abuse_2d_cplx_doubutil_mod_cpts_cplx_doubSubroutine
ptr_abuse_2d_doubutil_mod_cpts_doubSubroutine
ptr_abuse_2d_intutil_mod_cpts_intSubroutine
ptr_abuse_2d_int64util_mod_cpts_int64Subroutine
ptr_abuse_2d_logicalutil_mod_cpts_logicalSubroutine
ptr_abuse_2d_realutil_mod_cpts_realSubroutine
ptr_abuse_2d_symutil_mod_cpts_symSubroutine
ptr_abuse_2d_sympairprodutil_mod_cpts_sympairprodSubroutine
ptr_abuse_scalarutil_mod_cpts_intInterface
ptr_abuse_scalarutil_mod_cpts_int64Interface
ptr_abuse_scalarutil_mod_cpts_realInterface
ptr_abuse_scalarutil_mod_cpts_doubInterface
ptr_abuse_scalarutil_mod_cpts_logicalInterface
ptr_abuse_scalarutil_mod_cpts_cplxInterface
ptr_abuse_scalarutil_mod_cpts_cplx_doubInterface
ptr_abuse_scalarutil_mod_cpts_symInterface
ptr_abuse_scalarutil_mod_cpts_sympairprodInterface
ptr_abuse_scalar_cplxutil_mod_cpts_cplxSubroutine
ptr_abuse_scalar_cplx_doubutil_mod_cpts_cplx_doubSubroutine
ptr_abuse_scalar_doubutil_mod_cpts_doubSubroutine
ptr_abuse_scalar_intutil_mod_cpts_intSubroutine
ptr_abuse_scalar_int64util_mod_cpts_int64Subroutine
ptr_abuse_scalar_logicalutil_mod_cpts_logicalSubroutine
ptr_abuse_scalar_realutil_mod_cpts_realSubroutine
ptr_abuse_scalar_symutil_mod_cpts_symSubroutine
ptr_abuse_scalar_sympairprodutil_mod_cpts_sympairprodSubroutine
pure_rdm_indguga_rdmFunction
RandExcitSymLabelProdsym_modFunction
RandomFcidumpWriter_tunit_test_helper_excitgenInterface
RandomFcidumpWriter_t_writeunit_test_helper_excitgenSubroutine
raw_nextlineinput_parser_modFunction

Return if the next line can be read and return it

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readLMat_classSubroutine

Read in the 6-index integrals from disk and histogram the integrals. The file itself only has to store the nonzero integrals, either in ASCII or in HDF5 format. For conventions in the HDF5 format, please refer to the developer’s guide. @param[in] filename name of the integrals file

read_1d_integer_data_phdf5parallel_hdf5_utilsSubroutine

Read up to 2D data from an HDF5 archive in parallel on all processors.

read_1d_real_data_phdf5parallel_hdf5_utilsSubroutine

Read up to 2D data from an HDF5 archive in parallel on all processors.

read_1rdmrdm_readingSubroutine
read_2d_integer_data_phdf5parallel_hdf5_utilsSubroutine

Read up to 2D data from an HDF5 archive in parallel on all processors.

read_2d_multi_chunkhdf5_utilSubroutine
read_2d_multi_chunkhdf5_utilSubroutine
read_2d_real_data_phdf5parallel_hdf5_utilsSubroutine

Read up to 2D data from an HDF5 archive in parallel on all processors.

read_2rdm_popsfilerdm_readingSubroutine
read_accumulator_datahdf5_popsfileSubroutine
read_calc_datahdf5_popsfileSubroutine
read_ci_coeffsdt_amplitudesSubroutine
read_cplx_1d_datasethdf5_utilSubroutine
read_cplx_1d_datasethdf5_utilSubroutine
read_dataLMat_classSubroutine

Add the (combined) indices and the corresponding integral values to the sparse storage @param[in] indices chunk of combined 6-index values @param[in] entries corresponding values of the 6-index integrals

read_data_phdf5parallel_hdf5_utilsInterface
read_denseLMat_classSubroutine

Read the 6-index integrals from a file to dense format @param[in] filename name of the file to read from

read_dp_1d_attributehdf5_utilSubroutine
read_dp_1d_attributehdf5_utilSubroutine
read_dp_1d_datasethdf5_utilSubroutine
read_dp_1d_datasethdf5_utilSubroutine
read_dp_scalarhdf5_utilSubroutine
read_dp_scalarhdf5_utilSubroutine
read_fcimcstatserrorsSubroutine
read_from_contour_filereal_time_initSubroutine
read_gdatagdata_ioSubroutine
read_gdata_hdf5gdata_ioSubroutine
read_hdf5_denseLMat_classSubroutine

Read the integrals from an hdf5 file to dense format @param[in] filename name of the file to read from

read_in_refsadi_referencesSubroutine
read_in_trajectoryreal_time_initSubroutine
read_int32_attributehdf5_utilInterface
read_int32_attributehdf5_utilInterface
read_int32_attribute_casthdf5_utilSubroutine
read_int32_attribute_casthdf5_utilSubroutine
read_int32_attribute_mainhdf5_utilSubroutine
read_int32_attribute_mainhdf5_utilSubroutine
read_int64_1d_datasethdf5_utilInterface
read_int64_1d_datasethdf5_utilInterface
read_int64_1d_dataset_4hdf5_utilSubroutine
read_int64_1d_dataset_4hdf5_utilSubroutine
read_int64_1d_dataset_8hdf5_utilSubroutine
read_int64_1d_dataset_8hdf5_utilSubroutine
read_int64_attributehdf5_utilSubroutine
read_int64_attributehdf5_utilSubroutine
read_int64_scalarhdf5_utilInterface
read_int64_scalarhdf5_utilInterface
read_int64_scalar_4hdf5_utilSubroutine
read_int64_scalar_4hdf5_utilSubroutine
read_int64_scalar_8hdf5_utilSubroutine
read_int64_scalar_8hdf5_utilSubroutine
read_lattice_n_siteslattice_modFunction
read_lattice_structlattice_modSubroutine
read_log_scalarhdf5_utilInterface
read_log_scalarhdf5_utilInterface
read_log_scalar_4hdf5_utilSubroutine
read_log_scalar_4hdf5_utilSubroutine
read_log_scalar_8hdf5_utilSubroutine
read_log_scalar_8hdf5_utilSubroutine
read_metadatahdf5_popsfileSubroutine
read_op_dense_hdf5LMat_classSubroutine

This is the operation to be performed on each block of data read from an hdf5 file both arguments may or may not be still allocated upon return @param[in,out] indices chunk of indices read in from the file @param[in,out] entries chunk of corresponding values

read_op_sparseLMat_classSubroutine

This is the operation to be performed for sparse storage on each block of data read from an hdf5 file both arguments may or may not be still allocated upon return. @param[in,out] indices chunk of indices read in from the file @param[in,out] entries chunk of corresponding values

read_pops_generalPopsfileModFunction
read_pops_splitpopsPopsfileModFunction
read_popsfile_detPopsfileModFunction
read_popsfile_hdf5hdf5_popsfileFunction
read_popsfile_real_timereal_time_initSubroutine
read_popsfile_wrapperPopsfileModSubroutine
READ_PSIread_psi_modSubroutine
read_rs_lmat_factorsLMat_calcSubroutine
read_siteslattice_modSubroutine
read_sparseLMat_classSubroutine

Read the 6-index integrals from a file to sparse format @param[in] filename name of the file to read from

read_spat_GAS_orbsSystemSubroutine
read_spinfree_2rdm_filesrdm_readingSubroutine
read_string_attributehdf5_utilSubroutine
read_string_attributehdf5_utilSubroutine
read_tau_opthdf5_popsfileSubroutine
read_walker_block_buffhdf5_popsfileSubroutine
read_walkershdf5_popsfileSubroutine
readAPValsglobal_det_dataSubroutine
readAPValsAsIntglobal_det_dataSubroutine
ReadDalton1EIntegralsreaddf.F90Subroutine
ReadDalton2EIntegralsreaddf.F90Subroutine
ReadDF2EIntegralsreaddf.F90Subroutine
READFCIINTread_fciSubroutine
READFCIINTBINread_fciSubroutine
ReadFromPopsfilePopsfileModSubroutine
ReadFromPopsfileParPopsfileModSubroutine

” CurrentH(1:1+2lenof_sign,CurrWalkers)=CurrentHEntry(1:1+2lenof_sign)

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readFValsglobal_det_dataSubroutine
readFValsAsIntglobal_det_dataSubroutine
READHFBASIShfbasis_modSubroutine
READHFFMAThfbasis_modSubroutine
READHFTMAThfbasis_modSubroutine
READHFUMAThfbasis_modSubroutine
ReadInputMainReadInput_neciSubroutine
ReadInUMatCacheUMatCacheSubroutine
readKMatkMatProjESubroutine
readKMatFromFilekMatProjESubroutine
readLMatLMat_modSubroutine
readLMatFactorsLMat_calcSubroutine
ReadPopsHeadv3PopsfileModSubroutine
ReadPopsHeadv4PopsfileModSubroutine
ReadPropIntsread_fciSubroutine
ReadRI2EIntegralsreadri.F90Subroutine
ReadRIIntegralsreadri.F90Subroutine
readSpinKMatkMatProjESubroutine
readTimeEvolvedStatereal_time_initSubroutine
real_time_determ_projectionreal_time_procsSubroutine
real_time_read_inputreal_time_read_input_moduleSubroutine
realdp_to_strfortran_stringsFunction
realdp_to_strfortran_stringsFunction
realloc_SpawnedPartsrdm_generalSubroutine
reallocate_ilutRefAdiadi_referencesSubroutine
realsp_to_strfortran_stringsFunction
realsp_to_strfortran_stringsFunction
reassign_pointers_boolshared_ragged_arraySubroutine
reassign_pointers_cmplxshared_ragged_arraySubroutine
reassign_pointers_int32shared_ragged_arraySubroutine
reassign_pointers_int64shared_ragged_arraySubroutine
reassign_pointers_realshared_ragged_arraySubroutine
reblock_dataerrorsSubroutine
recalc_core_hamil_diagsemi_stoch_procsSubroutine
record_lengthutil_modFunction
recouplinggasciFunction
RefillUMATandTMAT2DRotateOrbsModSubroutine
RefillUMATandTMAT2D_RDMrdm_nat_orbsSubroutine
refresh_semistochastic_spacereal_time_procsSubroutine
refresh_semistochastic_spacesemi_stoch_genSubroutine
refresh_trial_wftrial_wf_genSubroutine
reinit_current_trial_ampssemi_stoch_procsSubroutine
relative_trial_numeratorfcimc_iter_utilsFunction
reload_current_detsreal_time_procsSubroutine
remaining_itemsinput_parser_modFunction

Return the number of remaining items in this Iterator.

remove_hash_table_entryhashSubroutine
remove_high_energy_orbssemi_stoch_procsSubroutine
remove_list1_states_from_list2trial_wf_genSubroutine
remove_nodehashSubroutine
remove_repeated_statessearchingSubroutine
remove_states_not_on_proctrial_wf_genSubroutine
remove_trial_ht_entrytrial_ht_procsSubroutine
RemoveHashDetload_balanceSubroutine
reorder_orb_labelread_fciSubroutine
reorder_sym_labelsread_fciSubroutine
rescale_spawnsfcimc_helperSubroutine
resetinput_parser_modSubroutine

Reset the iterator

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reset_all_acc_spawnsglobal_det_dataSubroutine
reset_all_shift_intsglobal_det_dataSubroutine
reset_all_tau_intsglobal_det_dataSubroutine
reset_all_tot_spawnsglobal_det_dataSubroutine
reset_coherence_counteradi_referencesSubroutine
reset_core_spacesemi_stoch_genSubroutine
reset_hel_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_hel_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int32_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int32_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int64_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int64_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_int_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_real_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_real_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_shift_intglobal_det_dataSubroutine
reset_spawned_listreal_time_procsSubroutine
reset_tau_intglobal_det_dataSubroutine
reset_token_1Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_token_2Dgrowing_buffersSubroutine

@brief Reset an already initiliazed buffer.

reset_tot_partsreal_time_procsSubroutine
reset_trial_spacetrial_wf_genSubroutine
RESETEXIT2symexcit.F90Subroutine
ResetIndicesSymExcit4Subroutine
resizeerrorsSubroutine
resize_attributegdata_ioSubroutine
resize_ilut_listadi_referencesSubroutine
resize_ilutRefAdiadi_referencesSubroutine
resize_signgdata_ioSubroutine
resize_trial_httrial_ht_procsSubroutine
RestartBlockingFciMCLoggingModSubroutine
RestartShiftBlockingFciMCLoggingModSubroutine
ReTruncROFciDumpRotateOrbsModSubroutine
return_EN_trial_contribsearchingSubroutine
return_hphf_sym_detDetBitOpsFunction
return_largest_indicessemi_stoch_procsSubroutine
return_mp1_amp_and_mp2_energysemi_stoch_procsSubroutine
return_msDetBitOpsFunction
return_perturbed_ground_specspectral_lanczosSubroutine
return_proc_sharesemi_stoch_procsSubroutine

Specialized routine that returns the number of determinants that are going into the core-space on this processor. Once the leading determinants have been obtained on each processor, this function requires the minimal and maximal populations among these for all processors (requires previous MPI_Gather), then the procedure to determine the core-space size on this processor is as follows: 1) Get the minimum of the maximal populations, then count the number of determinants above this population. This count is then broadcasted to the other procs, and the total number of determinants above the smallest maximum is determined. If it is smaller than the core-space size, these determinants are put into the core-space, else we repeat with the second smallest of the maximal populations, and so on. 2) Get the maximum of the minimal populations, then count the number of determinants below this population. This count is then broadcasted to the other procs, and the total number of determinants below the largest minimum is determined. If the number of determinants that are remaining (i.e. larger than the largest minimum and smaller than the smallest maximum) is sufficient to fill up the core-space (in particular, the smallest maximum has to be bigger than the largest minimum), the small determinants are discarded. Else, we repeat this with the second largest minimum, and so on. 3) From the remaining determinants, each processor contributes a share that equals to the ratio of the remaining determinants on this proc to the total remaining determinants @param[in] n_keep core-space size @param[in] min_vals minimal population of the canditates per processor @param[in] max_vals maximal population of the canditates per processor @param[in] lengths number of candidates per processor @param[in] list candidates on this processor @param[out] n_dets_this_proc number of core-space determinants on this processor

ReturnAlphaOpenDetHPHFRandExcitModSubroutine
rezero_double_occ_statsdouble_occ_modSubroutine
rezero_iter_stats_each_iterfcimc_helperSubroutine
rezero_iter_stats_update_cyclefcimc_iter_utilsSubroutine
rezero_local_spin_statslocal_spinSubroutine
rezero_output_statsfcimc_iter_utilsSubroutine
rezero_spin_diffdouble_occ_modSubroutine
Rho2OrderND2RhoElement.F90Function
RHODIAG_CPrhodiag_modFunction
RHODIAG_CPPrhodiag_modFunction
RHODIAG_CPPS2VSrhodiag_modFunction
right_most_zerolattice_models_utilsFunction
rm_non_inits_from_spawnedpartsAnnihilationModSubroutine
rm_unocc_dets_from_hash_tablehashSubroutine
rot_matrixanalyse_wf_symmetryFunction
rotateanalyse_wf_symmetryInterface
Rotate2Orbsrdm_nat_orbsSubroutine
rotate_orbanalyse_wf_symmetryFunction
rotate_timereal_time_initSubroutine
rotate_vecanalyse_wf_symmetryFunction
RotateOrbsRotateOrbsModSubroutine
round_symlattice_modFunction
roundsymsym_modSubroutine
rpa_contrib_ksymk_space_hubbardFunction
rpa_contrib_kveck_space_hubbardFunction
run_excit_gen_testerunit_test_helpersInterface
run_excit_gen_tester_classunit_test_helpersSubroutine
run_excit_gen_tester_functionunit_test_helpersSubroutine

@brief Test if an excitation generator generates all and only expected states with the correct pgen.

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RunRPA_QBARPA_ModSubroutine

call stop_all(t_r,”Calculation of X matrix not the same as via stability matrix”)

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S2_expvalSD_spin_purification_modFunction

Evaluates

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S2_expval_excSD_spin_purification_modInterface
S2_expval_exc_Excite_0_tSD_spin_purification_modFunction

Evaluates

S2_expval_exc_Excite_1_tSD_spin_purification_modFunction

Evaluates

S2_expval_exc_Excite_2_tSD_spin_purification_modFunction

Evaluates

S2_expval_exc_Excite_3_tSD_spin_purification_modFunction

Evaluates

safe_shared_memory_alloc_boolshared_arraySubroutine

Wrapper for shared_allocate_mpi that tests if the pointer is associated @param[out] win MPI shared memory window for internal MPI usage @param[out] ptr pointer to be allocated, on return points to a shared memory segment of given size @param[in] size size of the memory segment to be allocated

safe_shared_memory_alloc_cmplxshared_arraySubroutine

Wrapper for shared_allocate_mpi that tests if the pointer is associated @param[out] win MPI shared memory window for internal MPI usage @param[out] ptr pointer to be allocated, on return points to a shared memory segment of given size @param[in] size size of the memory segment to be allocated

safe_shared_memory_alloc_int32shared_arraySubroutine

Wrapper for shared_allocate_mpi that tests if the pointer is associated @param[out] win MPI shared memory window for internal MPI usage @param[out] ptr pointer to be allocated, on return points to a shared memory segment of given size @param[in] size size of the memory segment to be allocated

safe_shared_memory_alloc_int64shared_arraySubroutine

Wrapper for shared_allocate_mpi that tests if the pointer is associated @param[out] win MPI shared memory window for internal MPI usage @param[out] ptr pointer to be allocated, on return points to a shared memory segment of given size @param[in] size size of the memory segment to be allocated

safe_shared_memory_alloc_realshared_arraySubroutine

Wrapper for shared_allocate_mpi that tests if the pointer is associated @param[out] win MPI shared memory window for internal MPI usage @param[out] ptr pointer to be allocated, on return points to a shared memory segment of given size @param[in] size size of the memory segment to be allocated

safe_shared_memory_dealloc_boolshared_arraySubroutine

wrapper for shared_deallocate_mpi that tests if the pointer is associated @param[in,out] win MPI shared memory window for internal MPI usage @param[in,out] ptr pointer to be deallocated (if associated)

safe_shared_memory_dealloc_cmplxshared_arraySubroutine

wrapper for shared_deallocate_mpi that tests if the pointer is associated @param[in,out] win MPI shared memory window for internal MPI usage @param[in,out] ptr pointer to be deallocated (if associated)

safe_shared_memory_dealloc_int32shared_arraySubroutine

wrapper for shared_deallocate_mpi that tests if the pointer is associated @param[in,out] win MPI shared memory window for internal MPI usage @param[in,out] ptr pointer to be deallocated (if associated)

safe_shared_memory_dealloc_int64shared_arraySubroutine

wrapper for shared_deallocate_mpi that tests if the pointer is associated @param[in,out] win MPI shared memory window for internal MPI usage @param[in,out] ptr pointer to be deallocated (if associated)

safe_shared_memory_dealloc_realshared_arraySubroutine

wrapper for shared_deallocate_mpi that tests if the pointer is associated @param[in,out] win MPI shared memory window for internal MPI usage @param[in,out] ptr pointer to be deallocated (if associated)

same_spin_pair_contribexcit_gens_int_weightedFunction
same_spin_transcorr_factork_space_hubbardInterface
same_spin_transcorr_factor_ksymk_space_hubbardFunction
same_spin_transcorr_factor_kveck_space_hubbardFunction
samplealiasSamplingSubroutine

draw a random element from 1:size(this%probs) with the probabilities listed in prob @param[in] tgt on return, this is a random number in the sampling range of this @param[out] prob on return, the probability of picking tgt

sampleCDF_sampling_modSubroutine

Return randomly a value val and its probability p.

sample_AliasTable_taliasSamplingFunction

Draw a random number from an alias table created with the corresponding probabilities @return ind random number between 1 and the size of the array used to create the aliasTable object

samplerArrayDestructor_1DaliasSamplingSubroutine

Deallocate an array of samplers

samplerArrayDestructor_2DaliasSamplingSubroutine

Deallocate an array of samplers

samplerArrayDestructor_3DaliasSamplingSubroutine

@brief Deallocate an array of samplers

sanitize_inputReadInput_neciSubroutine
save_current_detsreal_time_procsSubroutine
scale_populationkp_fciqmc_initSubroutine
scale_rdmrdm_data_utilsSubroutine
scale_tau_to_deathtau_mainSubroutine
scale_tau_to_deathtau_mainSubroutine
SCATTER_necilineup_modSubroutine
SCR0Tscrtransf_modSubroutine

SAME*

SCR1Tscrtransf_modSubroutine
SCR2Tscrtransf_modSubroutine
second_real_time_spawnreal_timeSubroutine
select_doubles_option_from_keywordgasci_pchb_doubles_mainFunction

Parse a given keyword into the possible weighting schemes

select_elec_singexcit_gens_int_weightedFunction
select_holes_from_keywordgasci_pchb_doubles_mainFunction

Parse a given keyword into the possible weighting schemes

select_orbexcit_gens_int_weightedFunction
select_orb_pairsymrandexcit3Subroutine
select_orb_singexcit_gens_int_weightedFunction
select_spin_diffsymrandexcit_Ex_magSubroutine
select_symssymrandexcit3Subroutine
Send_Hist_ProcExcDjsrdm_explicitSubroutine
send_proc_ex_djsguga_rdmSubroutine
SendProcExcDjsrdm_explicitSubroutine
SendProcNewPartsAnnihilationModSubroutine
SendSpawnInfoAnnihilationModSubroutine
setsets_modInterface

Create a set out of A

set_adi_flagsadi_initiatorsSubroutine
set_adi_flags_runadi_initiatorsSubroutine
set_all_max_ratiosglobal_det_dataSubroutine
set_all_spawn_popsglobal_det_dataSubroutine
set_alpha_beta_spinslattice_models_utilsFunction
Set_AS_TrialOffsettrial_wf_genSubroutine

Set the offset of the adaptive shift equal to the eigen energy(s) of the trial space. @param[in] nexcit_keep number of wave functions/energies kept during trial-wf initialization @param[in] replica_pairs whether replicas are assumed to be paired during trial-wf initialization

set_av_sgn_totglobal_det_dataInterface
set_av_sgn_tot_allglobal_det_dataSubroutine
set_av_sgn_tot_sglglobal_det_dataSubroutine
set_bathlattice_modSubroutine
set_conn_init_space_flags_slowinitiator_space_procsSubroutine
set_det_diagHglobal_det_dataSubroutine
set_det_offdiagHglobal_det_dataSubroutine
set_deterministic_flagreal_time_initSubroutine
set_echo_linesinput_parser_modSubroutine

Set the unit where to echo lines.

Read more…
set_elem_denseLMat_classSubroutine

Set an element in the dense 6-index integrals to a new value @param[in] index position of the element @param[in] element new value of the element

set_elem_sparseLMat_classSubroutine

Set an element to the sparsely stored 6-index integrals. This requires the hash table to be set up and CANNOT be done once htable%finalize_setup has been called @param[in] index contiguous index of the element (not the one in the sparse array) @param[in] element new value of the element

set_flagbit_repsInterface
set_flag_generalbit_repsSubroutine
set_flag_singlebit_repsSubroutine
set_impuritylattice_modSubroutine
set_indexlattice_modSubroutine
set_info_entryguga_pchb_classSubroutine
set_init_flag_spawns_to_occfcimc_helperSubroutine
set_initial_global_datareplica_dataSubroutine
set_initial_run_referencesfcimc_initialisationSubroutine
set_initial_timesreal_time_initSubroutine
set_initiator_flags_arrayverlet_auxSubroutine
set_initiator_space_flagsinitiator_space_procsSubroutine
set_integer_int32sets_modFunction
set_integer_int64sets_modFunction
set_iter_occ_totglobal_det_dataInterface
set_iter_occ_tot_allglobal_det_dataSubroutine
set_iter_occ_tot_sglglobal_det_dataSubroutine
set_k_veclattice_modSubroutine
set_last_tgtexcitation_typesInterface

Set the last target of a non trivial excitation.

set_last_tgt_Excite_1_texcitation_typesSubroutine
set_last_tgt_Excite_2_texcitation_typesSubroutine
set_last_tgt_Excite_3_texcitation_typesSubroutine
set_length_aim_chainlattice_modSubroutine
set_length_aim_starlattice_modSubroutine
set_length_chainlattice_modSubroutine
set_length_cubelattice_modSubroutine
set_length_rectlattice_modSubroutine
set_length_starlattice_modSubroutine
set_max_ratioglobal_det_dataSubroutine
set_max_ratio_hdf5Intglobal_det_dataSubroutine
set_n_bathlattice_modSubroutine
set_n_impslattice_modSubroutine
set_namelattice_modSubroutine
set_nconnect_maxlattice_modSubroutine
set_ndimlattice_modSubroutine
set_neighborslattice_modSubroutine
set_nsiteslattice_modSubroutine
set_num_neighborslattice_modSubroutine
set_periodiclattice_modSubroutine
set_r_veclattice_modSubroutine
set_real_time_defaultsreal_time_initSubroutine
set_refunit_test_helper_excitgenSubroutine
set_si_initiatoradi_initiatorsSubroutine
set_spawn_popglobal_det_dataSubroutine
set_spawn_rateglobal_det_dataSubroutine
set_supergroup_idxglobal_det_dataSubroutine
set_symlattice_modSubroutine
set_timertiming_neciSubroutine
set_timertiming_neciSubroutine
set_trial_populationsinitial_trial_statesSubroutine
set_trial_statesinitial_trial_statesSubroutine
set_val_bool_int32shared_ragged_arraySubroutine
set_val_bool_int64shared_ragged_arraySubroutine
set_val_cmplx_int32shared_ragged_arraySubroutine
set_val_cmplx_int64shared_ragged_arraySubroutine
set_val_int32_int32shared_ragged_arraySubroutine
set_val_int32_int64shared_ragged_arraySubroutine
set_val_int64_int32shared_ragged_arraySubroutine
set_val_int64_int64shared_ragged_arraySubroutine
set_val_real_int32shared_ragged_arraySubroutine
set_val_real_int64shared_ragged_arraySubroutine
setAlphalanczos_generalSubroutine
SETBASISLIM_HUBhubbard_modSubroutine
setbasislim_hubneci_intfceInterface
SETBASISLIM_HUBTILThubbard_modSubroutine
setbasislim_hubtiltneci_intfceInterface
setBetalanczos_generalSubroutine
SetCalcDefaultsCalcSubroutine
setDeltaBguga_bitRepOpsSubroutine
SetIntDefaultsIntegrals_neciSubroutine
SetLogDefaultsLoggingSubroutine
SetSpinOrbsSymExcit4Subroutine
SetSysDefaultsSystemSubroutine
SETUMATCACHEFLAGUMatCacheSubroutine
SETUMATTRANSUMatCacheSubroutine
setup_adifcimc_initialisationSubroutine
setup_AliasSampler_taliasSamplingSubroutine

allocate the resources of this and load the probability distribution from arr into this @param[in] arr array containing the (not necessarily normalized) probabilities we want to use for sampling

setup_AliasTable_taliasSamplingSubroutine

pseudo-constructor for alias tables

setup_arr_brrunit_test_helpersSubroutine
setup_delta_psiverlet_auxSubroutine
setup_dp_1d_dataset_bufferhdf5_utilSubroutine
setup_dp_1d_dataset_bufferhdf5_utilSubroutine
setup_dynamic_corefcimc_initialisationSubroutine
setup_elec_ind_matcc_amplitudesSubroutine
setup_exchange_matrixtJ_modelSubroutine
setup_g1k_space_hubbardSubroutine
setup_ind_matrix_doublescc_amplitudesSubroutine
setup_ind_matrix_singlescc_amplitudesSubroutine
setup_k_space_hub_symk_space_hubbardSubroutine
setup_k_totalk_space_hubbardSubroutine
setup_kPointToBasisFnk_space_hubbardSubroutine
setup_lattice_symmetrylattice_modSubroutine
setup_mol_tc_excitgentc_three_body_excitgenSubroutine
setup_momentum_operatorsreal_time_initSubroutine
setup_nbasismaxk_space_hubbardSubroutine
setup_offsetsshared_rhashSubroutine

For performance reasons, we cannot directly calculate the offsets, but instead first count the number of conflicts per hash value. Then, we sum these up cumulatively Directly counting the offsets is horrifically slow

setup_offsetsindex_rhashSubroutine

For performance reasons, we cannot directly calculate the offsets, but instead first count the number of conflicts per hash value. Then, we sum these up cumulatively Directly counting the offsets is horrifically slow

setup_orb_ind_matcc_amplitudesSubroutine
setup_pchb_sampler_conditionalguga_pchb_classSubroutine
setup_pert_arrayreal_time_procsSubroutine
setup_ras_classrasSubroutine
setup_real_time_fciqmcreal_time_initSubroutine
setup_reference_spaceadi_referencesSubroutine
setup_single_perturbationreal_time_initSubroutine
setup_spin_free_exchangetJ_modelSubroutine
setup_symmetry_tablek_space_hubbardSubroutine
setup_tchint_intsLMat_modSubroutine
setup_temp_det_listreal_time_procsSubroutine
setup_tmat_k_spacek_space_hubbardSubroutine
setup_UMatIndUMatCacheSubroutine
setup_virtual_maskback_spawnSubroutine
setup_weight_funcsguga_matrixElementsSubroutine
setupBreathingContbreathing_HubSubroutine
setupEntry_1DaliasSamplingSubroutine

Initialise one sampler of an array @param[in] iEntry index of the entry to initialize @param[in] arr data to be loaded by that entry

setupEntry_2DaliasSamplingSubroutine

Initialise one sampler of an array @param[in] iEntry index of the entry to initialize @param[in] arr data to be loaded by that entry

setupEntry_3DaliasSamplingSubroutine

@brief Initialise one sampler of an array

Read more…
SetupFieldIntsOneEIntsSubroutine
SetupFieldInts2OneEIntsSubroutine
SetupFreezeAllSymsym_modSubroutine
SetupFreezeSymsym_modSubroutine
SETUPHFBASIShfbasis_modSubroutine
setupImpurityExcitgenimpurity_modelsSubroutine
setupKMatkMatProjESubroutine
setupMomIndexTablebreathing_HubSubroutine
SetupNatOrbLabelsNatOrbsModSubroutine
SetupParametersfcimc_initialisationSubroutine
SetupPropIntsOneEIntsSubroutine
SetupPropInts2OneEIntsSubroutine
setupSamplerArray_1DaliasSamplingSubroutine

Setup an array of samplers using a single shared resource (split into parts associated with one of them each). This only does the allocation. @param[in] nEntries number of samplers to initialise @param[in] entrySize number of values per sampler

setupSamplerArray_2DaliasSamplingSubroutine

Setup an array of samplers using a single shared resource (split into parts associated with one of them each). This only does the allocation. @param[in] nEntries number of samplers to initialise @param[in] entrySize number of values per sampler

setupSamplerArray_3DaliasSamplingSubroutine

Setup an array of samplers using a single shared resource (split into parts associated with one of them each). This only does the allocation. @param[in] dims Dimension of the three-dimensional array of samplers. @param[in] entry_size number of values per sampler

setupsymsym_modSubroutine
SetUpSymLabels_RDMrdm_generalSubroutine
SetupTMATOneEIntsSubroutine
SetupTMAT2OneEIntsSubroutine
SETUPUMAT2DUMatCacheSubroutine
SetupUMat2d_denseUMatCacheSubroutine
SETUPUMAT2D_DFUMatCacheSubroutine
SETUPUMATCACHEUMatCacheSubroutine
SetupUMatTransTableUMatCacheSubroutine
SetupValidSpawnedfcimc_initialisationSubroutine
ShakeApproximationRotateOrbsModSubroutine
ShakeConstraintsRotateOrbsModSubroutine
shared_alloc_bool_int32shared_ragged_arraySubroutine
shared_alloc_bool_int64shared_ragged_arraySubroutine
shared_alloc_cmplx_int32shared_ragged_arraySubroutine
shared_alloc_cmplx_int64shared_ragged_arraySubroutine
shared_alloc_int32_int32shared_ragged_arraySubroutine
shared_alloc_int32_int64shared_ragged_arraySubroutine
shared_alloc_int64_int32shared_ragged_arraySubroutine
shared_alloc_int64_int64shared_ragged_arraySubroutine
shared_alloc_real_int32shared_ragged_arraySubroutine
shared_alloc_real_int64shared_ragged_arraySubroutine
shared_allocate_mpishared_memory_mpi_boolInterface
shared_allocate_mpishared_memory_mpi_intInterface
shared_allocate_mpishared_memory_mpi_int64Interface
shared_allocate_mpishared_memory_mpi_doubInterface
shared_allocate_mpishared_memory_mpi_compInterface
shared_allocate_mpishared_memory_mpi_comp2DInterface
shared_allocate_mpishared_memory_mpi_arr_intInterface
shared_allocate_mpishared_memory_mpi_arr_int64Interface
shared_allocate_mpi_arr_intshared_memory_mpi_arr_intSubroutine
shared_allocate_mpi_arr_int64shared_memory_mpi_arr_int64Subroutine
shared_allocate_mpi_boolshared_memory_mpi_boolSubroutine
shared_allocate_mpi_compshared_memory_mpi_compSubroutine
shared_allocate_mpi_comp2Dshared_memory_mpi_comp2DSubroutine
shared_allocate_mpi_doubshared_memory_mpi_doubSubroutine
shared_allocate_mpi_intshared_memory_mpi_intSubroutine
shared_allocate_mpi_int64shared_memory_mpi_int64Subroutine
shared_dealloc_boolshared_ragged_arraySubroutine
shared_dealloc_cmplxshared_ragged_arraySubroutine
shared_dealloc_int32shared_ragged_arraySubroutine
shared_dealloc_int64shared_ragged_arraySubroutine
shared_dealloc_realshared_ragged_arraySubroutine
shared_deallocate_mpishared_memory_mpi_boolInterface
shared_deallocate_mpishared_memory_mpi_intInterface
shared_deallocate_mpishared_memory_mpi_int64Interface
shared_deallocate_mpishared_memory_mpi_doubInterface
shared_deallocate_mpishared_memory_mpi_compInterface
shared_deallocate_mpishared_memory_mpi_comp2DInterface
shared_deallocate_mpishared_memory_mpi_arr_intInterface
shared_deallocate_mpishared_memory_mpi_arr_int64Interface
shared_deallocate_mpi_arr_intshared_memory_mpi_arr_intSubroutine
shared_deallocate_mpi_arr_int64shared_memory_mpi_arr_int64Subroutine
shared_deallocate_mpi_boolshared_memory_mpi_boolSubroutine
shared_deallocate_mpi_compshared_memory_mpi_compSubroutine
shared_deallocate_mpi_comp2Dshared_memory_mpi_comp2DSubroutine
shared_deallocate_mpi_doubshared_memory_mpi_doubSubroutine
shared_deallocate_mpi_intshared_memory_mpi_intSubroutine
shared_deallocate_mpi_int64shared_memory_mpi_int64Subroutine
shared_rht_lookupshared_rhashSubroutine

Lookup a value in a shared-read-only hashtable. Returns the position of a given ilut in the target space used for setting up this hash table @param[in] core_ht hashtable used for the lookup @param[in] ilut the ilut for which we want to get the position in tgt_space @param[in] nI decoded determinant corresponding to ilut (usually already available, so no need to decode again @param[in] tgt_space ilut_list used to initialise core_ht, this is where we want to search for the given ilut @param[out] i on return, position of ilut in tgt_space if found, 0 else @param[out] core_state on return, true if ilut is found, false else

shared_sync_mpishared_memory_mpiSubroutine
sign_gtDetBitOpsFunction
sign_ltDetBitOpsFunction
similarity_transformunit_test_helpersFunction
Sing_Hist_SearchOccDetsrdm_explicitSubroutine
Sing_SearchOccDetsrdm_explicitSubroutine
singleEndguga_excitationsSubroutine
singles_allocate_and_initpchb_excitgenSubroutine
singles_from_keywordpchb_excitgenFunction

Parse a given keyword into the possible weighting schemes

singles_from_keywordgasci_singles_mainFunction

Parse a given keyword into the possible weighting schemes

singles_search_gugaguga_rdmSubroutine
singleStochasticEndguga_excitationsSubroutine
singleStochasticUpdateguga_excitationsSubroutine
singleUpdateguga_excitationsSubroutine
sitelattice_modInterface
site_constructorlattice_modFunction
sizeorb_idx_modInterface
size_SpatOrbIdx_torb_idx_modFunction
size_SpinOrbIdx_torb_idx_modFunction
size_TokenIterator_tinput_parser_modFunction

Return the number of tokens in this Iterator.

SLATCOULFOUfcoul_modSubroutine
sltcndsltcnd_modFunction
sltcnd_0_basesltcnd_modFunction
sltcnd_0_base_uasltcnd_modFunction
sltcnd_0_purify_spin_full_s2sltcnd_modFunction
sltcnd_0_purify_spin_only_laddersltcnd_modFunction
sltcnd_0_tcsltcnd_modFunction
sltcnd_0_tc_uasltcnd_modFunction
sltcnd_1_basesltcnd_modFunction
sltcnd_1_base_uasltcnd_modFunction
sltcnd_1_kernelsltcnd_modFunction
sltcnd_1_kernel_uasltcnd_modFunction
sltcnd_1_tcsltcnd_modFunction
sltcnd_1_tc_uasltcnd_modFunction
sltcnd_2_base_uasltcnd_modFunction
sltcnd_2_kernelsltcnd_modFunction
sltcnd_2_kernel_uasltcnd_modFunction
sltcnd_2_kernel_ua_3bsltcnd_modFunction
sltcnd_2_tcsltcnd_modFunction
sltcnd_2_tc_uasltcnd_modFunction
sltcnd_2_use_nI_invariantsltcnd_modFunction
sltcnd_3_tcsltcnd_modFunction
sltcnd_3_tc_uasltcnd_modFunction
sltcnd_3_use_nI_invariantsltcnd_modFunction
sltcnd_compatsltcnd_modFunction
sltcnd_excitsltcnd_modInterface

@brief Evaluate Matrix Element for different excitations using the Slater-Condon rules.

Read more…
sltcnd_excit_Excite_Further_tsltcnd_modFunction

@brief Excitations further than max_excit_rank should return 0

Read more…
sltcnd_excit_SpinOrbIdx_t_Excite_1_tsltcnd_modFunction

@brief Evaluate Matrix Element for Excite_1_t.

Read more…
sltcnd_excit_SpinOrbIdx_t_Excite_2_tsltcnd_modFunction

@brief Evaluate Matrix Element for Excite_2_t.

Read more…
sltcnd_knowICsltcnd_modFunction
SLTCNDTscrtransf_modSubroutine
sortsort_mod_intInterface
sortsort_mod_int64Interface
sortsort_mod_doubInterface
sortsort_mod_symInterface
sortsort_mod_sympairprodInterface
sortsort_mod_cmplxInterface
sortsort_mod_a_iInterface
sortsort_mod_a_i64Interface
sortsort_mod_a_i64_customInterface
sortsort_mod_a_i_customInterface
sortsort_mod_a_dInterface
sortsort_mod_i_iInterface
sortsort_mod_i_dInterface
sortsort_mod_i_a_iInterface
sortsort_mod_i_a_i64Interface
sortsort_mod_i_a_dInterface
sortsort_mod_i_a_cInterface
sortsort_mod_d_iInterface
sortsort_mod_d_dInterface
sortsort_mod_d_i64Interface
sortsort_mod_d_a_iInterface
sortsort_mod_d_a_i64Interface
sortsort_mod_d_a_dInterface
sortsort_mod_sym_a_iInterface
sortsort_mod_sym_a_i64Interface
sortsort_mod_i64_i64Interface
sortsort_mod_i64_dInterface
sortsort_mod_i64_a_iInterface
sortsort_mod_int64_arr_int64Interface
sortsort_mod_i64_a_dInterface
sortsort_mod_i64_a_cInterface
sortsort_mod_i_d_dInterface
sortsort_mod_i64_d_dInterface
sortsort_mod_i_a_i_d_iInterface
sortsort_mod_i64_a_i64_d_i64Interface
sortsort_mod_i_a_i64_d_iInterface
sortsort_mod_i64_a_i_d_i64Interface
sortsort_mod_a_i_a_iInterface
sortsort_mod_a_i_a_i_customInterface
sortsort_mod_a_i_a_dInterface
sortsort_mod_a_i_iInterface
sortsort_mod_a_i_dInterface
sortsort_mod_a_i64_a_i64Interface
sortsort_mod_a_i64_a_i64_customInterface
sortsort_mod_a_i64_a_dInterface
sortsort_mod_a_i64_a_d_customInterface
sortsort_mod_a_i64_iInterface
sortsort_mod_a_i64_i64Interface
sortsort_mod_a_i64_dInterface
sortsort_mod_a_d_dInterface
sortsort_mod_a_d_iInterface
sortsort_mod_a_d_a_dInterface
sortsort_mod_a_d_a_iInterface
sortsort_mod_a_d_a_i64Interface
sortsort_mod_a_i_i_dInterface
sortsort_mod_a_i_i64_dInterface
sortsort_mod_a_i64_i_dInterface
sortsort_mod_a_i64_d_dInterface
sortsort_mod_a_i64_i64_dInterface
sortsort_mod_i_a_i64_lInterface
sortsort_mod_i64_a_i64_lInterface
sortsort_mod_i_a_i_dInterface
sortsort_mod_i64_a_i_dInterface
sortsort_mod_i_a_i64_dInterface
sortsort_mod_i64_a_i64_dInterface
sortsort_mod_d_d_dInterface
sortsort_mod_d_a_d_iInterface
sortsort_mod_d_a_d_i64Interface
sortsort_mod_c_c_cInterface
sortsort_mod_i_i_i64_iInterface
sortsort_mod_d_d_d_iInterface
sortsort_mod_d_d_d_i64Interface
sortsort_mod_i64_i_i_iInterface
sortsort_mod_a_i64_i_d_iInterface
sortsort_mod_a_i64_i64_d_i64Interface
sortsort_mod_a_i_i_d_iInterface
sortsort_mod_a_i_i64_d_i64Interface
sortsort_mod_i64_i64_i_i_iInterface
sort_a_dsort_mod_a_dSubroutine

a is the pivot value

sort_a_d_a_dsort_mod_a_d_a_dSubroutine

a is the pivot value

sort_a_d_a_isort_mod_a_d_a_iSubroutine

a is the pivot value

sort_a_d_a_i64sort_mod_a_d_a_i64Subroutine

a is the pivot value

sort_a_d_dsort_mod_a_d_dSubroutine

a is the pivot value

sort_a_d_isort_mod_a_d_iSubroutine

a is the pivot value

sort_a_isort_mod_a_iSubroutine

a is the pivot value

sort_a_i64sort_mod_a_i64Subroutine

a is the pivot value

sort_a_i64_a_dsort_mod_a_i64_a_dSubroutine

a is the pivot value

sort_a_i64_a_d_customsort_mod_a_i64_a_d_customSubroutine

a is the pivot value

sort_a_i64_a_i64sort_mod_a_i64_a_i64Subroutine

a is the pivot value

sort_a_i64_a_i64_customsort_mod_a_i64_a_i64_customSubroutine

a is the pivot value

sort_a_i64_customsort_mod_a_i64_customSubroutine

a is the pivot value

sort_a_i64_dsort_mod_a_i64_dSubroutine

a is the pivot value

sort_a_i64_d_dsort_mod_a_i64_d_dSubroutine

a is the pivot value

sort_a_i64_isort_mod_a_i64_iSubroutine

a is the pivot value

sort_a_i64_i64sort_mod_a_i64_i64Subroutine

a is the pivot value

sort_a_i64_i64_dsort_mod_a_i64_i64_dSubroutine

a is the pivot value

sort_a_i64_i64_d_i64sort_mod_a_i64_i64_d_i64Subroutine

a is the pivot value

sort_a_i64_i_dsort_mod_a_i64_i_dSubroutine

a is the pivot value

sort_a_i64_i_d_isort_mod_a_i64_i_d_iSubroutine

a is the pivot value

sort_a_i_a_dsort_mod_a_i_a_dSubroutine

a is the pivot value

sort_a_i_a_isort_mod_a_i_a_iSubroutine

a is the pivot value

sort_a_i_a_i_customsort_mod_a_i_a_i_customSubroutine

a is the pivot value

sort_a_i_customsort_mod_a_i_customSubroutine

a is the pivot value

sort_a_i_dsort_mod_a_i_dSubroutine

a is the pivot value

sort_a_i_isort_mod_a_i_iSubroutine

a is the pivot value

sort_a_i_i64_dsort_mod_a_i_i64_dSubroutine

a is the pivot value

sort_a_i_i64_d_i64sort_mod_a_i_i64_d_i64Subroutine

a is the pivot value

sort_a_i_i_dsort_mod_a_i_i_dSubroutine

a is the pivot value

sort_a_i_i_d_isort_mod_a_i_i_d_iSubroutine

a is the pivot value

sort_c_c_csort_mod_c_c_cSubroutine

a is the pivot value

sort_cmplxsort_mod_cmplxSubroutine

a is the pivot value

sort_d_a_dsort_mod_d_a_dSubroutine

a is the pivot value

sort_d_a_d_isort_mod_d_a_d_iSubroutine

a is the pivot value

sort_d_a_d_i64sort_mod_d_a_d_i64Subroutine

a is the pivot value

sort_d_a_isort_mod_d_a_iSubroutine

a is the pivot value

sort_d_a_i64sort_mod_d_a_i64Subroutine

a is the pivot value

sort_d_dsort_mod_d_dSubroutine

a is the pivot value

sort_d_d_dsort_mod_d_d_dSubroutine

a is the pivot value

sort_d_d_d_isort_mod_d_d_d_iSubroutine

a is the pivot value

sort_d_d_d_i64sort_mod_d_d_d_i64Subroutine

a is the pivot value

sort_d_isort_mod_d_iSubroutine

a is the pivot value

sort_d_i64sort_mod_d_i64Subroutine

a is the pivot value

sort_doubsort_mod_doubSubroutine

a is the pivot value

sort_i64_a_csort_mod_i64_a_cSubroutine

a is the pivot value

sort_i64_a_dsort_mod_i64_a_dSubroutine

a is the pivot value

sort_i64_a_isort_mod_i64_a_iSubroutine

a is the pivot value

sort_i64_a_i64_dsort_mod_i64_a_i64_dSubroutine

a is the pivot value

sort_i64_a_i64_d_i64sort_mod_i64_a_i64_d_i64Subroutine

a is the pivot value

sort_i64_a_i64_lsort_mod_i64_a_i64_lSubroutine

a is the pivot value

sort_i64_a_i_dsort_mod_i64_a_i_dSubroutine

a is the pivot value

sort_i64_a_i_d_i64sort_mod_i64_a_i_d_i64Subroutine

a is the pivot value

sort_i64_dsort_mod_i64_dSubroutine

a is the pivot value

sort_i64_d_dsort_mod_i64_d_dSubroutine

a is the pivot value

sort_i64_i64sort_mod_i64_i64Subroutine

a is the pivot value

sort_i64_i64_i_i_isort_mod_i64_i64_i_i_iSubroutine

a is the pivot value

sort_i64_i_i_isort_mod_i64_i_i_iSubroutine

a is the pivot value

sort_i_a_csort_mod_i_a_cSubroutine

a is the pivot value

sort_i_a_dsort_mod_i_a_dSubroutine

a is the pivot value

sort_i_a_isort_mod_i_a_iSubroutine

a is the pivot value

sort_i_a_i64sort_mod_i_a_i64Subroutine

a is the pivot value

sort_i_a_i64_dsort_mod_i_a_i64_dSubroutine

a is the pivot value

sort_i_a_i64_d_isort_mod_i_a_i64_d_iSubroutine

a is the pivot value

sort_i_a_i64_lsort_mod_i_a_i64_lSubroutine

a is the pivot value

sort_i_a_i_dsort_mod_i_a_i_dSubroutine

a is the pivot value

sort_i_a_i_d_isort_mod_i_a_i_d_iSubroutine

a is the pivot value

sort_i_dsort_mod_i_dSubroutine

a is the pivot value

sort_i_d_dsort_mod_i_d_dSubroutine

a is the pivot value

sort_i_isort_mod_i_iSubroutine

a is the pivot value

sort_i_i_i64_isort_mod_i_i_i64_iSubroutine

a is the pivot value

sort_intsort_mod_intSubroutine

a is the pivot value

sort_int64sort_mod_int64Subroutine

a is the pivot value

sort_int64_arr_int64sort_mod_int64_arr_int64Subroutine

a is the pivot value

sort_orbitalsrasSubroutine
sort_space_by_procsemi_stoch_procsSubroutine
sort_states_by_energysemi_stoch_procsSubroutine
sort_symsort_mod_symSubroutine

a is the pivot value

sort_sym_a_isort_mod_sym_a_iSubroutine

a is the pivot value

sort_sym_a_i64sort_mod_sym_a_i64Subroutine

a is the pivot value

sort_sympairprodsort_mod_sympairprodSubroutine

a is the pivot value

sort_uniquelattice_modFunction
sortingsdt_amplitudesInterface
sorting_doubles_tsdt_amplitudesSubroutine
sorting_singles_tsdt_amplitudesSubroutine
sorting_triples_tsdt_amplitudesSubroutine
spatialUMatCacheFunction
spatial_bit_detDetBitOpsFunction
spawn_criteriumfcimc_helperFunction
spawn_rate_fullcont_time_ratesFunction
special_union_complementsets_modInterface

Specialiced function with assumptions that speed up performance. Merge B into A and remove values that are in C. The result can be written with set notation as A ∪ B / C. Preconditions (not tested!): 1. C is a subset of A 2. A and B are disjoint 3. B and C are disjoint 4. A, B, and C are sorted. The result will be sorted.

special_union_complement_integer_int32sets_modFunction
special_union_complement_integer_int64sets_modFunction
spin_allowedexcitation_typesInterface

Return true if the excitation preserves the overall spin-projection

spin_allowed_Excite_0_texcitation_typesFunction
spin_allowed_Excite_1_texcitation_typesFunction
spin_allowed_Excite_2_texcitation_typesFunction
spin_allowed_Excite_3_texcitation_typesFunction
spin_momentumSD_spin_purification_modFunction

Return the angular momentum for a spin quantum number s.

spin_purifylattice_models_utilsSubroutine
spin_q_numSD_spin_purification_modFunction

Return the spin quantum number for a given angular momentum.

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spin_sym_ilutDetBitOpsSubroutine
spinKMatContribkMatProjEFunction
SpinOrbIdx_torb_idx_modInterface
SpinOrbIdx_t_from_SpatOrbIdx_torb_idx_modFunction
SpinOrbSymSetupGenRandSymExcitNUModSubroutine

SymLabelCounts(2,1:nSymLabels) gives the number of states in each symmetry class. There are therefore equal number of alpha and beta orbitals in each state from which to calculate the unoccupied classcount.

splitfortran_stringsFunction

@brief Split string by delimiter (defaults to space).

splitfortran_stringsFunction

@brief Split string by delimiter (defaults to space).

ssquared_contribhistFunction
Standalone_ErrorserrorsSubroutine
start_walkers_from_core_groundsemi_stoch_procsSubroutine
start_walkers_from_core_ground_nonhermitsemi_stoch_procsSubroutine
stats_oututil_mod_numerical_int32Interface
stats_oututil_mod_numerical_int64Interface
stats_oututil_mod_numerical_realInterface
stats_oututil_mod_numerical_doubInterface
stats_out_doubutil_mod_numerical_doubSubroutine
stats_out_int32util_mod_numerical_int32Subroutine
stats_out_int64util_mod_numerical_int64Subroutine
stats_out_realutil_mod_numerical_realSubroutine
stochastic_roundutil_modFunction
stochastic_round_rutil_modFunction
stochRoundSpawnAnnihilationModSubroutine
stop_allerror_handling_neciSubroutine
stop_allerror_handling_neciSubroutine
stop_tau_searchtau_mainInterface
stop_tau_searchtau_mainInterface
store_ci_coeffsdt_amplitudesSubroutine
store_decodingglobal_det_dataSubroutine
store_hf_coeffmatrix_utilSubroutine
store_hf_coeffmatrix_utilSubroutine
store_krylov_veckp_fciqmc_procsSubroutine
store_parent_with_spawnedrdm_generalSubroutine
store_spawnglobal_det_dataSubroutine
store_whole_core_spacesemi_stoch_procsSubroutine
store_whole_initiator_spaceinitiator_space_procsSubroutine
strfortran_stringsInterface

@brief Convert to Fortran string

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strfortran_stringsInterface

@brief Convert to Fortran string

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strlen_wraputil_modInterface
stupid_searchanalyse_wf_symmetryFunction
sub_SpinProj_t_SpinProj_torb_idx_modFunction
subsetsets_modInterface

Check if A is a subset of B.

subset_integer_int32sets_modFunction
subset_integer_int64sets_modFunction

Check if A is a subset of B

subspace_expansiondavidson_neciSubroutine
subspace_expansion_lanczosftlm_neciSubroutine
subspace_expansion_ssdavidson_semistochSubroutine
subspace_extractiondavidson_neciSubroutine
subspace_extraction_ftlmftlm_neciSubroutine
subspace_extraction_slspectral_lanczosSubroutine
subspace_extraction_ssdavidson_semistochSubroutine
subtract_k_veclattice_modFunction
sumorb_idx_modInterface
sum_hop_transcorr_factorreal_space_hubbardInterface
sum_hop_transcorr_factor_orbreal_space_hubbardFunction
sum_hop_transcorr_factor_vecreal_space_hubbardFunction
sum_spin_transcorr_factorreal_space_hubbardInterface
sum_spin_transcorr_factor_orbreal_space_hubbardFunction
sum_spin_transcorr_factor_vecreal_space_hubbardFunction
sum_SpinProj_torb_idx_modFunction
SumCorrectionContribrdm_generalSubroutine
SumEContribfcimc_helperSubroutine
SumEContrib_different_refsfcimc_helperSubroutine
SumFocksltcnd_modFunction
sumFuncimpurity_modelsInterface
SuperGroupIndexer_tgasci_supergroup_indexInterface
swaputil_modInterface
swap_excitationslattice_models_utilsInterface
swap_excitations_higherlattice_models_utilsSubroutine
swap_excitations_singleslattice_models_utilsSubroutine
swap_int32util_modSubroutine
swap_int64util_modSubroutine
SwapOneEFieldIntsOneEIntsSubroutine
SwapOneEPropIntsOneEIntsSubroutine
SwapTMatOneEIntsSubroutine
symAllowedpcpp_excitgenFunction
SymAllowedExcitsym_general_modFunction
SymAssignSystemDataSubroutine
SymConjsym_modFunction
SymEqSystemDataFunction
SYMEQsym_modFunction
SYMGENALLEXCITSsymexcit.F90Subroutine
SYMGENEXCITITsymexcit.F90Subroutine
SymGenExcitIt2symexcit.F90Subroutine
SymGenExcitIt_GenDoublesymexcit.F90Subroutine
SymGenExcitIt_GenSinglesymexcit.F90Subroutine
SymGenExcitIt_GetNextPairsymexcit.F90Subroutine
SymGenExcitIt_MakeDoublesymexcit.F90Subroutine
SymGenExcitIt_SetupDoublesymexcit.F90Subroutine
SymGenExcitIt_SetupSinglesymexcit.F90Subroutine
SymGenExcitItOld_GenDoublesymexcit.F90Subroutine
SymGtSystemDataFunction
SYMGTsym_modFunction
SymLtSystemDataFunction
SYMLTsym_modFunction
SYMNEsym_modFunction
SymNEqSystemDataFunction
SymPairAssignSymDataSubroutine
SymPairEqSymDataFunction
SymPairGtSymDataFunction
SymPairLtSymDataFunction
SymPairNEqSymDataFunction
SYMPRODsym_modFunction
SYMSETUPEXCITS3symexcit.F90Subroutine
symsetupexcits3_workerSymExcit2Subroutine
SymSetupExcits_CountSinglessymexcit.F90Subroutine
SymSetupExcits_CountVirtProdssymexcit.F90Subroutine
SymSetupExcits_CreateClassListsymexcit.F90Subroutine
SymSetupExcits_CreateCSProdssymexcit.F90Subroutine
SymSetupExcits_StoreDoublessymexcit.F90Subroutine
SymSetupExcits_StoreOccPairssymexcit.F90Subroutine
SymSetupExcits_StoreSinglessymexcit.F90Subroutine
SymSetupExcitsAb_CountSingsymexcit.F90Subroutine
SymSetupExcitsAb_CountVProdssymexcit.F90Subroutine
SymSetupExcitsAb_StoreSingsymexcit.F90Subroutine
syncshared_rhashSubroutine

Synchronize the shared resource

syncindex_rhashSubroutine

For a MPI-3 shared memory array, synchronization is required after/before each read/write epoch

sync_boolshared_arraySubroutine

callls MPI_Win_Sync on the array’s shared memory window to sync rma This has to be called between read/write epochs to ensure all tasks of a node are looking at the same shared data

sync_boolshared_ragged_arraySubroutine
sync_cmplxshared_arraySubroutine

callls MPI_Win_Sync on the array’s shared memory window to sync rma This has to be called between read/write epochs to ensure all tasks of a node are looking at the same shared data

sync_cmplxshared_ragged_arraySubroutine
sync_int32shared_arraySubroutine

callls MPI_Win_Sync on the array’s shared memory window to sync rma This has to be called between read/write epochs to ensure all tasks of a node are looking at the same shared data

sync_int32shared_ragged_arraySubroutine
sync_int64shared_arraySubroutine

callls MPI_Win_Sync on the array’s shared memory window to sync rma This has to be called between read/write epochs to ensure all tasks of a node are looking at the same shared data

sync_int64shared_ragged_arraySubroutine
sync_rdm_sampling_iterfcimc_initialisationSubroutine
sync_realshared_arraySubroutine

callls MPI_Win_Sync on the array’s shared memory window to sync rma This has to be called between read/write epochs to ensure all tasks of a node are looking at the same shared data

sync_realshared_ragged_arraySubroutine
SysCleanupSystemSubroutine
SysInitSystemSubroutine
SysReadInputSystemSubroutine
t_evolve_adjointsparse_arraysFunction
t_freezeLMat_freezeFunction

Checks if an entry is zeroed due to frozen orbitals being included @param[in] indices array of size 6 containing the indices of the entry in question in the frozen orbital numbering @return t_freeze true if the entry is zeroed

t_iogdata_ioFunction
tAccumEmptyDetDetBitOpsFunction
test_abort_spawnAnnihilationModFunction
test_excitation_generatorunit_test_helper_excitgenSubroutine
test_flagbit_rep_dataFunction
test_flag_multibit_rep_dataFunction
test_in_integer_int32sets_modFunction
test_in_integer_int64sets_modFunction
test_increase_on_locguga_mainFunction
test_not_in_integer_int32sets_modFunction
test_not_in_integer_int64sets_modFunction
test_SoftExitsoft_exitFunction
test_SoftExitsoft_exitFunction
test_sym_excit3symrandexcit3Subroutine

CALL ChangeVars(tDummy,tSoftExitFound,tDummy2) IF(tSoftExitFound) EXIT

test_sym_excit_ExMagsymrandexcit_Ex_magSubroutine

CALL ChangeVars(tDummy,tSoftExitFound,tDummy2) IF(tSoftExitFound) EXIT

TestClosedShellDetDetBitOpsFunction
TestForConvergenceRotateOrbsModSubroutine
TestifDETinCASfcimc_helperFunction
TestIfDETinCASBitfcimc_helperFunction
TestInitiatorfcimc_helperInterface
TestInitiator_explicitfcimc_helperFunction
TestInitiator_ilutfcimc_helperFunction
TestInitiator_pure_spacefcimc_helperFunction
TestMCExitfcimc_helperFunction
TestOrthonormalityRotateOrbsModSubroutine
TestShakeConvergenceRotateOrbsModSubroutine
three_body_exchange_contribk_space_hubbardInterface
three_body_rpa_contribk_space_hubbardInterface
three_body_transcorr_fack_space_hubbardInterface
three_body_transcorr_fac_ksymk_space_hubbardFunction
three_body_transcorr_fac_kveck_space_hubbardFunction
time_hashreplica_estimatesSubroutine
TMatIndOneEIntsFunction
to_ilutorb_idx_modFunction
to_intfortran_stringsFunction
to_intfortran_stringsFunction
to_int32fortran_stringsFunction
to_int32fortran_stringsFunction
to_int64fortran_stringsFunction
to_int64fortran_stringsFunction
to_lowerfortran_stringsFunction

Changes a string to lower case

to_lowerfortran_stringsFunction

Changes a string to lower case

to_realdpfortran_stringsFunction
to_realdpfortran_stringsFunction
to_realspfortran_stringsFunction
to_realspfortran_stringsFunction
to_strgasci_singles_pc_weightedFunction

Parse a given keyword into the possible drawing schemes.

to_strgasci_pchb_mainFunction
to_strgasci_pchb_doubles_select_particlesFunction
to_strgasci_singles_mainFunction
to_str_FCI_PCHB_Options_tpchb_excitgenFunction
to_str_FCI_PCHB_SinglesOptions_tpchb_excitgenFunction
to_str_PCHB_DoublesOptions_tgasci_pchb_doubles_mainFunction
to_str_PCHB_HoleSelection_tgasci_pchb_doubles_mainFunction
to_upperfortran_stringsFunction

Changes a string to upper case

to_upperfortran_stringsFunction

Changes a string to upper case

tokenizeinput_parser_modFunction

Tokenize a line.

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TotSymRepsym_modFunction
trans_corr_facreal_space_hubbardFunction
transfer_from_block_formdirect_ciSubroutine
transfer_stochastic_rdm_infoguga_bitRepOpsSubroutine
transfer_to_block_formdirect_ciSubroutine
Transform2ElIntsRotateOrbsModSubroutine
Transform2ElIntsERlocalRotateOrbsModSubroutine
Transform2ElIntsMemSaveRotateOrbsModSubroutine
Transform2ElIntsMemSave_RDMrdm_nat_orbsSubroutine
transform_statesanalyse_wf_symmetrySubroutine
trunc_shiftreal_time_procsSubroutine
truncate_initial_statereal_time_initSubroutine
truncate_overlap_statesreal_time_initSubroutine
truncateSpawnAnnihilationModSubroutine
try_rdm_list_reallocrdm_data_utilsSubroutine
try_rdm_spawn_reallocrdm_data_utilsSubroutine
two_body_contribk_space_hubbardInterface
two_body_contrib_ksymk_space_hubbardFunction
two_body_contrib_kveck_space_hubbardFunction
two_body_transcorr_factork_space_hubbardInterface
two_body_transcorr_factor_ksymk_space_hubbardFunction
two_body_transcorr_factor_kveck_space_hubbardFunction
two_elec_intrdm_integral_fnsFunction
UHFGRADDESChfbasis_modSubroutine
UHFSCFhfbasis_modSubroutine
UMat2IndUMatCacheFunction
UMatConjUMatCacheFunction
UMatIndUMatCacheFunction
UMatInd_baseUMatCacheFunction
uniform_single_excit_wrapperGenRandSymExcitNUModSubroutine

Wrapper function for creating a uniform single excitation

UniformSingles_do_nothingexc_gen_class_wrappersSubroutine
UniformSingles_gen_excexc_gen_class_wrappersSubroutine
UniformSingles_get_pgenexc_gen_class_wrappersFunction
union_integer_int32sets_modFunction
union_integer_int64sets_modFunction

Return A ∪ B Assume: 1. A and B are sorted. The result will be sorted.

unique_quad_ind_2_2cc_amplitudesFunction
unique_quad_ind_3_1cc_amplitudesFunction
unset_incoherent_initiatoradi_initiatorsFunction
update_acc_spawnsglobal_det_dataSubroutine
update_coherence_checkadi_referencesSubroutine
update_compare_trial_filetrial_wf_genSubroutine
update_delta_psiverlet_auxSubroutine
update_elapsed_timereal_time_procsSubroutine
update_first_referenceadi_referencesSubroutine
update_gf_overlapreal_time_procsSubroutine
update_hash_table_indhashSubroutine
update_iter_datafcimc_iter_utilsSubroutine
update_matrix_elementguga_bitRepOpsInterface
update_matrix_element_realguga_bitRepOpsSubroutine
update_max_ratioglobal_det_dataSubroutine
update_pcpp_excitgenpcpp_excitgenSubroutine
update_peak_walker_numberreal_time_procsSubroutine
update_pops_sum_allglobal_det_dataSubroutine
update_real_time_iterationreal_timeSubroutine
update_ref_signsadi_referencesSubroutine
update_reference_spaceadi_referencesSubroutine
update_run_referencefcimc_helperSubroutine
update_shiftfcimc_iter_utilsSubroutine
update_shift_dampingreal_time_procsSubroutine
update_shift_intglobal_det_dataSubroutine
update_single_ref_signadi_referencesSubroutine
update_tautau_search_conventionalSubroutine
update_tautau_search_conventionalSubroutine
update_tau_histtau_search_histSubroutine
update_tau_histtau_search_histSubroutine
update_tau_intglobal_det_dataSubroutine
update_tot_spawnsglobal_det_dataSubroutine
UpdateLambdasRotateOrbsModSubroutine
UpdateOneEIntsOneEIntsSubroutine
UpdateRDMCorrectionTermrdm_generalSubroutine
UseTheForceRotateOrbsModSubroutine
uu_tc_interplgen_coul_ueg_modFunction
uu_tc_prodgen_coul_ueg_modFunction
uu_tc_tgen_coul_ueg_modInterface
uu_tc_truncgen_coul_ueg_modFunction
val_rangeshared_rhashFunction

Get the range of hash table values of this ht @return h_range maximum possible hash value of this ht

variadic_allocatescalar_shared_memory_mpi_intInterface
variadic_allocatescalar_shared_memory_mpi_int64Interface
variadic_allocatescalar_shared_memory_mpi_doubInterface
variadic_allocatescalar_shared_memory_mpi_compInterface
variadic_allocate_1scalar_shared_memory_mpi_intInterface
variadic_allocate_1scalar_shared_memory_mpi_int64Interface
variadic_allocate_1scalar_shared_memory_mpi_doubInterface
variadic_allocate_1scalar_shared_memory_mpi_compInterface
variadic_allocate_1_compscalar_shared_memory_mpi_compSubroutine
variadic_allocate_1_doubscalar_shared_memory_mpi_doubSubroutine
variadic_allocate_1_intscalar_shared_memory_mpi_intSubroutine
variadic_allocate_1_int64scalar_shared_memory_mpi_int64Subroutine
variadic_allocate_2scalar_shared_memory_mpi_intInterface
variadic_allocate_2scalar_shared_memory_mpi_int64Interface
variadic_allocate_2scalar_shared_memory_mpi_doubInterface
variadic_allocate_2scalar_shared_memory_mpi_compInterface
variadic_allocate_2_compscalar_shared_memory_mpi_compSubroutine
variadic_allocate_2_doubscalar_shared_memory_mpi_doubSubroutine
variadic_allocate_2_intscalar_shared_memory_mpi_intSubroutine
variadic_allocate_2_int64scalar_shared_memory_mpi_int64Subroutine
VASPBasisInitvasp_init.F90Subroutine
VASPInitIntegralsvasp_init.F90Subroutine
VaspSystemInitvasp_init.F90Subroutine
VCOULFOUfcoul_modSubroutine
vertex_not_allowedrasFunction
virt_uniform_sym_setupDeterminants_implsSubroutine
walker_deathfcimc_helperSubroutine
walker_death_realtimereal_time_procsSubroutine
walker_death_spawnreal_time_procsSubroutine
warning_necierror_handling_neciInterface
warning_necierror_handling_neciInterface
WeightedSingles_do_nothingexc_gen_class_wrappersSubroutine
WeightedSingles_gen_excexc_gen_class_wrappersSubroutine
WeightedSingles_get_pgenexc_gen_class_wrappersFunction
writeunit_test_helper_excitgenSubroutine
write_1d_integer_data_phdf5parallel_hdf5_utilsSubroutine

Writes in parallel contiguous up to 2D data distributed over MPI ranks into an archive. This routine assumes that the data varies across MPI ranks only in the final dimension

write_1d_real_data_phdf5parallel_hdf5_utilsSubroutine

Writes in parallel contiguous up to 2D data distributed over MPI ranks into an archive. This routine assumes that the data varies across MPI ranks only in the final dimension

write_1rdmrdm_finalisingSubroutine
write_1rdm_hdf5rdm_hdf5Subroutine

Write the 1RDM to an HDF5 archive.

write_2d_integer_data_phdf5parallel_hdf5_utilsSubroutine

Writes in parallel contiguous up to 2D data distributed over MPI ranks into an archive. This routine assumes that the data varies across MPI ranks only in the final dimension

write_2d_multi_arr_chunk_buffhdf5_utilSubroutine
write_2d_multi_arr_chunk_buffhdf5_utilSubroutine
write_2d_real_data_phdf5parallel_hdf5_utilsSubroutine

Writes in parallel contiguous up to 2D data distributed over MPI ranks into an archive. This routine assumes that the data varies across MPI ranks only in the final dimension

write_2rdm_hdf5rdm_hdf5Subroutine

Write the 2RDM to an HDF5 archive.

write_accumulator_datahdf5_popsfileSubroutine
write_calc_datahdf5_popsfileSubroutine
write_ci_coeffsdt_amplitudesInterface
write_ci_coeff_doubles_tsdt_amplitudesSubroutine
write_ci_coeff_singles_tsdt_amplitudesSubroutine
write_ci_coeff_triples_tsdt_amplitudesSubroutine
write_core_spacesemi_stoch_procsSubroutine
write_cplx_1d_datasethdf5_utilSubroutine
write_cplx_1d_datasethdf5_utilSubroutine
write_data_phdf5parallel_hdf5_utilsInterface
write_detDeterminantDataSubroutine
write_detorb_idx_modInterface
write_det_gugaguga_bitRepOpsSubroutine
write_det_lenDeterminantDataSubroutine
write_det_SpatOrbIdx_torb_idx_modSubroutine
write_det_SpinOrbIdx_torb_idx_modSubroutine
write_double_occ_statsdouble_occ_modSubroutine
write_dp_1d_attributehdf5_utilSubroutine
write_dp_1d_attributehdf5_utilSubroutine
write_dp_1d_datasethdf5_utilSubroutine
write_dp_1d_datasethdf5_utilSubroutine
write_dp_scalarhdf5_utilSubroutine
write_dp_scalarhdf5_utilSubroutine
write_evales_and_transform_matrdm_nat_orbsSubroutine
write_ex_state_datakp_fciqmc_procsSubroutine
write_ex_state_headerkp_fciqmc_procsSubroutine
write_exact_spec_testsuite_dataexact_spectrumSubroutine
write_fcimcstats2fcimc_outputSubroutine
write_ftlm_testsuite_dataftlm_neciSubroutine
write_GAS_infogasci_utilSubroutine

Write info about the GAS constraints to iunit

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write_gdatagdata_ioSubroutine
write_gdata_hdf5gdata_ioSubroutine
write_guga_listguga_bitRepOpsSubroutine
write_H_matguga_write_H_matrixSubroutine
Write_HEMatrixhfbasis_modSubroutine
write_int32_attributehdf5_utilSubroutine
write_int32_attributehdf5_utilSubroutine
write_int64_1d_datasethdf5_utilInterface
write_int64_1d_datasethdf5_utilInterface
write_int64_1d_dataset_4hdf5_utilSubroutine
write_int64_1d_dataset_4hdf5_utilSubroutine
write_int64_1d_dataset_8hdf5_utilSubroutine
write_int64_1d_dataset_8hdf5_utilSubroutine
write_int64_attributehdf5_utilSubroutine
write_int64_attributehdf5_utilSubroutine
write_int64_scalarhdf5_utilInterface
write_int64_scalarhdf5_utilInterface
write_int64_scalar_4hdf5_utilSubroutine
write_int64_scalar_4hdf5_utilSubroutine
write_int64_scalar_8hdf5_utilSubroutine
write_int64_scalar_8hdf5_utilSubroutine
write_kpfciqmc_testsuite_datakp_fciqmc_procsSubroutine
write_kspace_umathubbard_modSubroutine
write_local_spin_statslocal_spinSubroutine
write_log_scalarhdf5_utilInterface
write_log_scalarhdf5_utilInterface
write_log_scalar_4hdf5_utilSubroutine
write_log_scalar_4hdf5_utilSubroutine
write_log_scalar_8hdf5_utilSubroutine
write_log_scalar_8hdf5_utilSubroutine
write_matorthogonaliseSubroutine
write_matrixdisplay_matricesInterface
write_matrixdisplay_matricesInterface
write_matrix_1Ddisplay_matricesSubroutine
write_matrix_1Ddisplay_matricesSubroutine
write_matrix_2Ddisplay_matricesSubroutine
write_matrix_2Ddisplay_matricesSubroutine
write_max_ratioglobal_det_dataSubroutine
write_max_ratio_as_intglobal_det_dataSubroutine
write_metadatahdf5_popsfileSubroutine
write_most_pop_core_at_endsemi_stoch_genSubroutine
write_overlap_statereal_time_auxSubroutine
write_overlap_state_serialreal_time_auxSubroutine
write_padding_initfcimc_outputSubroutine
write_pops_detPopsfileModFunction
write_pops_normPopsfileModSubroutine
write_popsfile_hdf5hdf5_popsfileSubroutine
write_popsfile_headerPopsfileModSubroutine
WRITE_PSIread_psi_modSubroutine
WRITE_PSI_COMPread_psi_modSubroutine
write_rdm_est_file_headerrdm_estimatorsSubroutine
write_rdm_estimatesrdm_estimatorsSubroutine
write_rdms_hdf5rdm_hdf5Subroutine

Write all RDMs specified in the input to an HDF5 archive.

write_spat_doub_occ_statsdouble_occ_modSubroutine
write_spec_lanc_testsuite_dataspectral_lanczosSubroutine
write_spin_diff_statsdouble_occ_modSubroutine
write_string_attributehdf5_utilSubroutine
write_string_attributehdf5_utilSubroutine
write_tau_opthdf5_popsfileSubroutine
write_trial_spacetrial_wf_genSubroutine
write_walkershdf5_popsfileSubroutine
write_zero_hist_excit_tofromhistSubroutine
WRITEALLSYMsym_modSubroutine
writeAPValsglobal_det_dataSubroutine
writeAPValsAsIntglobal_det_dataSubroutine
WRITEBASISDeterminantsSubroutine
writebitdetbit_repsSubroutine
WRITECHARSsym_modSubroutine
WRITECHARSFsym_modSubroutine
WriteDetBitDeterminantsSubroutine
WriteDoubHisttofileRotateOrbsModSubroutine
WriteFCIMCStatsfcimc_outputSubroutine
WriteFciMCStatsHeaderfcimc_outputSubroutine
writeFValsglobal_det_dataSubroutine
writeFValsAsIntglobal_det_dataSubroutine
WRITEHFPSIALLhfbasis_modSubroutine
WriteHistogramfcimc_outputSubroutine
WriteHistogramEnergiesfcimc_outputSubroutine
WriteInitPopsFciMCLoggingModSubroutine
WRITEIRREPTABsym_modSubroutine
WriteMatrixRPA_ModSubroutine
WriteMemLogHeaderMemoryManagerSubroutine
WriteMemLogHeaderMemoryManagerSubroutine
WriteMemSizeMemoryManagerSubroutine
WriteMemSizeMemoryManagerSubroutine
WriteSingHisttofileRotateOrbsModSubroutine
WriteStatsRotateOrbsModSubroutine
WRITESYMsym_modSubroutine
WRITESYMTABLEsym_modSubroutine
WriteTMatOneEIntsSubroutine
WriteToPopsfileParOneArrPopsfileModSubroutine

!if(tRDMonFly.and.(.not.tExplicitAllRDM)) then ! ! And now for CurrentH ! j = int(WalkersonNodes(i)) * (1+2*lenof_sign) ! call MPIRecv (AllCurrentH(:, 1:WalkersonNodes(i)), j, & ! NodeRoots(i), Tag2, error) !endif

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WriteTransformMatRotateOrbsModSubroutine
WriteUMatCacheStatsUMatCacheSubroutine
WriteVectorRPA_ModSubroutine
zero_factors_arraydirect_ciSubroutine
zero_minus_start_doubleguga_matrixElementsFunction
zero_minus_staying_doubleguga_matrixElementsFunction
zero_minus_switching_doubleguga_matrixElementsFunction
zero_parentbit_repsSubroutine
zero_plus_start_doubleguga_matrixElementsFunction
zero_plus_staying_doubleguga_matrixElementsFunction
zero_plus_switching_doubleguga_matrixElementsFunction
ZeroOccVirtElementsRotateOrbsModSubroutine
ZIOinit_coul_modFunction