ab_initio_find_tau_from_refdet_conn | tau_main_impls | Subroutine | |
ab_initio_find_tau_from_refdet_conn | tau_main_impls | Subroutine | |
abinit_finalize | excitation_generators | Subroutine | |
abinit_gen_all_excits | excitation_generators | Subroutine | |
abinit_gen_exc | excitation_generators | Subroutine | |
abinit_get_pgen | excitation_generators | Function | |
abs_int4_sign | util_mod | Function | |
abs_int8_sign | util_mod | Function | |
abs_l1 | util_mod | Interface | |
abs_l1_cdp | util_mod | Function | |
abs_l1_csp | util_mod | Function | |
abs_l1_dp | util_mod | Function | |
abs_l1_sp | util_mod | Function | |
abs_real_sign | util_mod | Function | |
abs_sign | util_mod | Interface | |
actHamiltonian | guga_excitations | Subroutine | |
add_core_en | LMat_freeze | Subroutine | Absorb entries with repeated frozen orbitals into the corresponding lower-order
terms. |
add_core_states_currentdet_hash | semi_stoch_procs | Subroutine | |
add_core_states_currentdets | semi_stoch_procs | Subroutine | |
add_en2_pert_for_init_calc | AnnihilationMod | Subroutine | |
add_en2_pert_for_trunc_calc | AnnihilationMod | Subroutine | |
Add_ExplicitRDM_Contrib | rdm_explicit | Subroutine | |
add_guga_lists | guga_bitRepOps | Subroutine | |
add_guga_lists_rdm | guga_rdm | Subroutine | |
add_hash_table_entry | hash | Subroutine | |
add_hist_energies | hist | Subroutine | |
add_hist_excit_tofrom | hist | Subroutine | |
Add_Hist_ExplicitRDM_Contrib | rdm_explicit | Subroutine | |
add_hist_spawn | hist | Subroutine | |
add_ilut_lists | bit_reps | Subroutine | |
add_in_contribs | kp_fciqmc_proj_est | Subroutine | |
add_in_contribs_to_energy | ftlm_neci | Subroutine | |
add_index | index_rhash | Subroutine | 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_vec | lattice_mod | Function | |
add_k_vec_symbol | lattice_mod | Function | |
add_new_parts | hdf5_popsfile | Subroutine | |
add_permutations_to_pgen | tc_three_body_excitgen | Subroutine | |
add_pops_norm_contrib | hdf5_popsfile | Subroutine | |
add_rdm_1_to_rdm_2 | rdm_data_utils | Subroutine | |
Add_RDM_From_IJ_Pair | rdm_filling | Subroutine | |
Add_RDM_From_IJ_Pair_GUGA | guga_rdm | Subroutine | |
add_rdm_from_ij_pair_guga_exact | guga_rdm | Subroutine | |
Add_RDM_HFConnections_GUGA | guga_rdm | Subroutine | |
Add_RDM_HFConnections_HPHF | rdm_filling | Subroutine | |
Add_RDM_HFConnections_Norm | rdm_filling | Subroutine | |
add_semistoch_spawns | verlet_aux | Subroutine | |
add_semistochastic_state | real_time_aux | Subroutine | |
add_single_trial_ht_entry | trial_ht_procs | Subroutine | |
add_SpinProj_t_SpinProj_t | orb_idx_mod | Function | |
add_state_to_space | semi_stoch_gen | Subroutine | |
add_to_en_pert_t | rdm_data_utils | Subroutine | |
add_to_rdm_spawn_t | rdm_data_utils | Subroutine | |
add_Token_t | fortran_strings | Function | |
add_Token_t | fortran_strings | Function | |
add_trial_energy_contrib | searching | Subroutine | |
add_trial_ht_entries | trial_ht_procs | Subroutine | |
add_val_hel_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_hel_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int32_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int32_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int64_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int64_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_int_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_real_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_real_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_token_1D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_val_token_2D | growing_buffers | Subroutine | @brief
Append a value to the buffer, expanding the capacity if necessary. Read more… |
add_value | shared_rhash | Subroutine | 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 |
ADDELECSYM | sym_mod | Subroutine | |
AddExcitFromWeight | SymExcit2 | Subroutine | |
AddExcitWeight | SymExcit2 | Subroutine | |
AddNewHashDet | load_balance | Subroutine | |
addNormContribution | load_balance | Subroutine | |
addProjEContrib | kMatProjE | Subroutine | |
addToIntArray | util_mod | Subroutine | |
addVec | lanczos_general | Subroutine | |
adi_criterium | adi_initiators | Function | |
adjoint_sltcnd_0 | sltcnd_mod | Function | Returns the adjoint for the diagonal element
|
adjoint_sltcnd_1 | sltcnd_mod | Function | returns the adjoint sltcnd of the given rank: 1 |
adjoint_sltcnd_2 | sltcnd_mod | Function | returns the adjoint sltcnd of the given rank: 2 |
adjoint_sltcnd_3 | sltcnd_mod | Function | returns the adjoint sltcnd of the given rank: 3 |
adjust_decay_channels | real_time_procs | Subroutine | |
adjust_load_balance | load_balance | Subroutine | |
adjust_nRefs | adi_references | Subroutine | |
adjust_stepsAlpha | real_time_procs | Subroutine | |
aGetProb_1D | aliasSampling | Function | 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_2D | aliasSampling | Function | 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_3D | aliasSampling | Function | 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 |
aim | lattice_mod | Interface | |
aim_deconstructor | lattice_mod | Subroutine | |
aim_lattice_constructor | lattice_mod | Function | |
all_runs_are_initiator | bit_reps | Function | |
all_zero | CDF_sampling_mod | Function | Return if all probabilities are zero, or the set of probabilities is empty. |
alloc | shared_rhash | Subroutine | Allocate the internal (shared) memory
@param[in] n_elem number of distinct values to store
@param[in] htsize range of the hash function |
alloc | index_rhash | Subroutine | Allocate the internal (shared) memory
@param[in] n_elem number of distinct values to store
@param[in] htsize range of the hash function |
alloc_dense | LMat_class | Subroutine | Allocate the 6-index integrals for the dense storage
@param[in] size size of the integral container to be allocated |
alloc_sparse | LMat_class | Subroutine | Allocate memory for the sparse storage of the 6-index integrals
@param[in] size number of non-zero integrals |
alloc_wf | core_space_util | Subroutine | |
allocate_adi_caches | adi_references | Subroutine | |
allocate_and_init | gasci_pchb_doubles_select_particles | Subroutine | |
allocate_and_init | gasci_pchb_doubles_main | Subroutine | |
allocate_and_init | gasci_singles_main | Subroutine | |
allocate_iter_data | replica_data | Subroutine | |
allocate_neighbors | lattice_mod | Subroutine | |
allocate_sites | lattice_mod | Subroutine | |
allocate_sparse_ham_row | sparse_arrays | Subroutine | |
analyze_data | errors | Subroutine | |
analyze_full_wavefunction_sym | analyse_wf_symmetry | Subroutine | |
analyze_wavefunction_symmetry | analyse_wf_symmetry | Subroutine | |
annihilate_rdm_list | rdm_data_utils | Subroutine | |
AnnihilateDiagParts | real_time_procs | Subroutine | |
AnnihilateSpawnedParts | AnnihilationMod | Subroutine | |
any_run_is_initiator | bit_reps | Function | |
append_ext | util_mod | Subroutine | |
apply_2D_point_group | analyse_wf_symmetry | Function | |
apply_basis_vector | lattice_mod | Function | |
apply_excit_ops | cc_amplitudes | Function | |
apply_hamiltonian | verlet_aux | Subroutine | |
apply_inversion | analyse_wf_symmetry | Function | |
apply_inversion_wf | analyse_wf_symmetry | Function | |
apply_legacy_output_ordering | rdm_finalising | Subroutine | |
apply_lower_bound | pcpp_excitgen | Subroutine | |
apply_mirror | analyse_wf_symmetry | Function | |
apply_mirror_wf | analyse_wf_symmetry | Function | |
apply_pbc | lattice_mod | Function | |
apply_pbc_tilted | lattice_mod | Subroutine | |
apply_perturbation | perturbations | Subroutine | |
apply_perturbation_array | perturbations | Subroutine | |
apply_rotation | analyse_wf_symmetry | Function | |
apply_rotation_wf | analyse_wf_symmetry | Function | |
apply_symmetries_for_output | rdm_finalising | Subroutine | |
apply_transformation | analyse_wf_symmetry | Subroutine | |
ApproxMemReq | RotateOrbsMod | Subroutine | |
AreSameSpatialOrb | System | Function | |
arr_2d_dims | util_mod_cpts_int | Interface | |
arr_2d_dims | util_mod_cpts_int64 | Interface | |
arr_2d_dims | util_mod_cpts_real | Interface | |
arr_2d_dims | util_mod_cpts_doub | Interface | |
arr_2d_dims | util_mod_cpts_logical | Interface | |
arr_2d_dims | util_mod_cpts_cplx | Interface | |
arr_2d_dims | util_mod_cpts_cplx_doub | Interface | |
arr_2d_dims | util_mod_cpts_sym | Interface | |
arr_2d_dims | util_mod_cpts_sympairprod | Interface | |
arr_2d_dims_cplx | util_mod_cpts_cplx | Function | |
arr_2d_dims_cplx_doub | util_mod_cpts_cplx_doub | Function | |
arr_2d_dims_doub | util_mod_cpts_doub | Function | |
arr_2d_dims_int | util_mod_cpts_int | Function | |
arr_2d_dims_int64 | util_mod_cpts_int64 | Function | |
arr_2d_dims_logical | util_mod_cpts_logical | Function | |
arr_2d_dims_real | util_mod_cpts_real | Function | |
arr_2d_dims_sym | util_mod_cpts_sym | Function | |
arr_2d_dims_sympairprod | util_mod_cpts_sympairprod | Function | |
arr_2d_ptr | util_mod_cpts_int | Interface | |
arr_2d_ptr | util_mod_cpts_int64 | Interface | |
arr_2d_ptr | util_mod_cpts_real | Interface | |
arr_2d_ptr | util_mod_cpts_doub | Interface | |
arr_2d_ptr | util_mod_cpts_logical | Interface | |
arr_2d_ptr | util_mod_cpts_cplx | Interface | |
arr_2d_ptr | util_mod_cpts_cplx_doub | Interface | |
arr_2d_ptr | util_mod_cpts_sym | Interface | |
arr_2d_ptr | util_mod_cpts_sympairprod | Interface | |
arr_2d_ptr_cplx | util_mod_cpts_cplx | Function | |
arr_2d_ptr_cplx_doub | util_mod_cpts_cplx_doub | Function | |
arr_2d_ptr_doub | util_mod_cpts_doub | Function | |
arr_2d_ptr_int | util_mod_cpts_int | Function | |
arr_2d_ptr_int64 | util_mod_cpts_int64 | Function | |
arr_2d_ptr_logical | util_mod_cpts_logical | Function | |
arr_2d_ptr_real | util_mod_cpts_real | Function | |
arr_2d_ptr_sym | util_mod_cpts_sym | Function | |
arr_2d_ptr_sympairprod | util_mod_cpts_sympairprod | Function | |
arr_gt | util_mod_comparisons_int | Interface | |
arr_gt | util_mod_comparisons_int64 | Interface | |
arr_gt | util_mod_comparisons_real | Interface | |
arr_gt | util_mod_comparisons_doub | Interface | |
arr_gt | util_mod_comparisons_sym | Interface | |
arr_gt | util_mod_comparisons_spp | Interface | |
arr_gt_doub | util_mod_comparisons_doub | Function | |
arr_gt_int | util_mod_comparisons_int | Function | |
arr_gt_int64 | util_mod_comparisons_int64 | Function | |
arr_gt_real | util_mod_comparisons_real | Function | |
arr_gt_spp | util_mod_comparisons_spp | Function | |
arr_gt_sym | util_mod_comparisons_sym | Function | |
arr_lt | util_mod_comparisons_int | Interface | |
arr_lt | util_mod_comparisons_int64 | Interface | |
arr_lt | util_mod_comparisons_real | Interface | |
arr_lt | util_mod_comparisons_doub | Interface | |
arr_lt | util_mod_comparisons_sym | Interface | |
arr_lt | util_mod_comparisons_spp | Interface | |
arr_lt_doub | util_mod_comparisons_doub | Function | |
arr_lt_int | util_mod_comparisons_int | Function | |
arr_lt_int64 | util_mod_comparisons_int64 | Function | |
arr_lt_real | util_mod_comparisons_real | Function | |
arr_lt_spp | util_mod_comparisons_spp | Function | |
arr_lt_sym | util_mod_comparisons_sym | Function | |
aSample_1D | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob |
aSample_2D | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob |
aSample_3D | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob |
ASCENDING_ORDER | lineup_mod | Subroutine | |
assert_validity | pchb_excitgen | Subroutine | |
assert_validity | gasci_pchb_main | Subroutine | |
assign_dets_to_procs_buff | hdf5_popsfile | Subroutine | |
assign_elements_on_procs | trial_wf_gen | Subroutine | |
assign_excitInfo_values_double | guga_excitations | Function | |
assign_excitInfo_values_exact | guga_bitRepOps | Function | |
assign_excitInfo_values_single | guga_excitations | Function | |
assign_excitInfo_values_single_ex | guga_bitRepOps | Function | |
assign_excits_to_proc_guga | guga_rdm | Subroutine | |
assign_output_ilut | impurity_models | Subroutine | |
assign_reference_dets | fcimc_initialisation | Subroutine | |
assign_trial_states | trial_wf_gen | Subroutine | |
assign_value_to_tau | tau_main | Subroutine | Assign new_tau to tau Read more… |
assign_value_to_tau | tau_main | Subroutine | Assign new_tau to tau Read more… |
assignment(=) | SystemData | Interface | |
assignment(=) | SymData | Interface | |
assignPSingles | impurity_models | Subroutine | |
associate_run | core_space_util | Subroutine | |
att_create_trunc_spawn_enc | fcimc_pointed_fns | Function | |
AttachedFileReader_t | input_parser_mod | Interface | |
attempt_create_normal | fcimc_pointed_fns | Function | |
attempt_create_realtime | real_time_procs | Function | |
attempt_create_trunc_spawn | fcimc_pointed_fns | Function | |
attempt_detect_equil_time | errors | Subroutine | |
attempt_die_normal | fcimc_pointed_fns | Function | |
attempt_die_precond | fcimc_pointed_fns | Function | |
attempt_die_realtime | real_time_procs | Function | |
automatic_reblocking_analysis | errors | Subroutine | |
autoShiftFactorFunction | fcimc_pointed_fns | Function | |
average_and_comm_pert_overlaps | kp_fciqmc_procs | Subroutine | |
average_determ_vector | semi_stoch_procs | Subroutine | |
average_kp_matrices | kp_fciqmc_procs | Subroutine | |
average_kp_matrices_wrapper | kp_fciqmc_procs | Subroutine | |
average_vector | errors | Function | |
avFFunc | rdm_general | Function | |
backup_initial_state | verlet_aux | Subroutine | |
batch_run_excit_gen_tester | unit_test_helpers | Subroutine | |
bHubIndexFunction | breathing_Hub | Function | |
bin_search_trial | searching | Subroutine | |
binary_search_custom | util_mod | Function | |
binary_search_first_ge | util_mod_numerical_int32 | Interface | |
binary_search_first_ge | util_mod_numerical_int64 | Interface | |
binary_search_first_ge | util_mod_numerical_real | Interface | |
binary_search_first_ge | util_mod_numerical_doub | Interface | |
binary_search_first_ge_doub | util_mod_numerical_doub | Function | |
binary_search_first_ge_int32 | util_mod_numerical_int32 | Function | |
binary_search_first_ge_int64 | util_mod_numerical_int64 | Function | |
binary_search_first_ge_real | util_mod_numerical_real | Function | |
binary_search_ilut | util_mod | Function | |
binary_search_int | util_mod | Interface | |
binary_search_int_int32 | util_mod | Function | |
binary_search_int_int64 | util_mod | Function | |
binary_search_real | util_mod | Function | |
BINARYSEARCH | UMatCache | Subroutine | |
BinarySearch | BinSearch_int | Interface | |
BinarySearch | BinSearch_int64 | Interface | |
BinarySearch | BinSearch_double | Interface | |
BinarySearch | BinSearch_int_arr | Interface | |
BinarySearch | BinSearch_int64_arr | Interface | |
BinarySearch_double | BinSearch_double | Subroutine | |
BinarySearch_int | BinSearch_int | Subroutine | |
BinarySearch_int64 | BinSearch_int64 | Subroutine | |
BinarySearch_int64_arr | BinSearch_int64_arr | Subroutine | |
BinarySearch_int_arr | BinSearch_int_arr | Subroutine | |
BINARYSEARCHSYM | sym_mod | Subroutine | |
BinSearchListHPHF | HPHFRandExcitMod | Subroutine | |
BinSearchParts | searching | Subroutine | |
BinSearchParts2 | searching | Subroutine | |
BinSearchParts_rdm | searching | Subroutine | |
bit_parent_zero | bit_reps | Function | |
blas_matmul | matrix_util | Function | |
blas_matmul | matrix_util | Function | |
bool_to_str | fortran_strings | Function | |
bool_to_str | fortran_strings | Function | |
BrokenSymNO | rdm_nat_orbs | Subroutine | |
buffer_trial_ht_entries | trial_ht_procs | Function | |
build_full_hamiltonian_from_sparse | hamiltonian_linalg | Subroutine | |
build_initial_delta_psi | verlet_aux | Subroutine | |
cache_sign | sdt_amplitudes | Subroutine | |
CacheFCIDUMP | UMatCache | Subroutine | |
CACHEUMATEL | UMatCache | Subroutine | |
calc_1e_norms | rdm_finalising | Subroutine | |
calc_1rdms_from_2rdms | rdm_finalising | Subroutine | |
calc_1rdms_from_spinfree_2rdms | rdm_finalising | Subroutine | |
calc_2rdm_estimates_wrapper | rdm_estimators | Subroutine | |
calc_all_excitations | excit_gens_int_weighted | Subroutine | |
calc_all_excits_guga_rdm_doubles | guga_rdm | Subroutine | |
calc_all_excits_guga_rdm_singles | guga_rdm | Subroutine | |
calc_amp_kp_hamil | kp_fciqmc_proj_est | Function | |
calc_approx_hamil_sparse_hphf | sparse_arrays | Subroutine | |
calc_cc_quad_norm | cc_amplitudes | Subroutine | |
calc_combined_rdm_label | rdm_data_utils | Subroutine | |
calc_contribs_spawn | kp_fciqmc_proj_est | Subroutine | |
calc_covariance | errors | Function | |
calc_csf_i | guga_bitRepOps | Subroutine | |
calc_determ_hamil_opt | fast_determ_hamil | Subroutine | |
calc_determ_hamil_opt_hphf | fast_determ_hamil | Subroutine | |
calc_determ_hamil_sparse | sparse_arrays | Subroutine | |
calc_determ_hamil_sparse_hphf | sparse_arrays | Subroutine | |
calc_determin_hamil_full | semi_stoch_procs | Subroutine | |
calc_double_occ_from_rdm | double_occ_mod | Subroutine | |
calc_eigenvalues | matrix_util | Interface | |
calc_eigenvalues | matrix_util | Interface | |
calc_eigenvalues_cmplx | matrix_util | Function | |
calc_eigenvalues_cmplx | matrix_util | Function | |
calc_eigenvalues_real | matrix_util | Function | |
calc_eigenvalues_real | matrix_util | Function | |
calc_en_pert_energy | rdm_estimators | Subroutine | |
calc_ests_and_set_init_flags | replica_estimates | Subroutine | |
calc_ests_simple_initiator | replica_estimates | Subroutine | |
calc_explicit_1_rdm_guga | guga_rdm | Subroutine | |
calc_explicit_2_rdm_guga | guga_rdm | Subroutine | |
calc_final_hamil_elem | ftlm_neci | Subroutine | |
calc_fullstart_alike_ex | guga_matrixElements | Subroutine | |
calc_fullstart_fullstop_alike_ex | guga_matrixElements | Subroutine | |
calc_fullstart_fullstop_mixed_ex | guga_matrixElements | Subroutine | |
calc_fullstart_mixed_ex | guga_matrixElements | Subroutine | |
calc_fullstop_alike_ex | guga_matrixElements | Subroutine | |
calc_fullstop_mixed_ex | guga_matrixElements | Subroutine | |
calc_guga_mat_wrapper | guga_excitations | Function | |
calc_guga_matrix_element | guga_matrixElements | Subroutine | |
calc_hamil_contribs_diag | kp_fciqmc_proj_est | Subroutine | |
calc_hamil_contribs_semistoch | kp_fciqmc_proj_est | Subroutine | |
calc_hamil_exact | kp_fciqmc_procs | Subroutine | |
calc_hermitian_errors | rdm_estimators | Subroutine | |
calc_integral_contribution_single | guga_matrixElements | Subroutine | |
calc_madelung | System | Function | |
calc_mixed_contr_integral | guga_matrixElements | Subroutine | |
calc_mixed_contr_pgen | guga_matrixElements | Subroutine | |
calc_mixed_contr_sym | guga_matrixElements | Subroutine | |
calc_mixed_end_contr_approx | guga_excitations | Subroutine | |
calc_mixed_end_contr_integral | guga_matrixElements | Subroutine | |
calc_mixed_end_contr_pgen | guga_matrixElements | Subroutine | |
calc_mixed_end_contr_sym | guga_matrixElements | Subroutine | |
calc_mixed_start_contr_approx | guga_excitations | Subroutine | |
calc_mixed_start_contr_integral | guga_matrixElements | Subroutine | |
calc_mixed_start_contr_pgen | guga_matrixElements | Subroutine | |
calc_mixed_start_contr_sym | guga_matrixElements | Subroutine | |
calc_mixed_x2x_ueg | guga_excitations | Subroutine | |
calc_n_double | lattice_models_utils | Function | |
calc_n_parallel_excitations | cc_amplitudes | Function | |
calc_n_quads | cc_amplitudes | Subroutine | |
calc_n_triples | cc_amplitudes | Subroutine | |
calc_norm | real_time_procs | Function | |
calc_normal_double_ex | guga_matrixElements | Subroutine | |
calc_nsites_aim | lattice_mod | Function | |
calc_nsites_aim_star | lattice_mod | Function | |
calc_nsites_chain | lattice_mod | Function | |
calc_nsites_cube | lattice_mod | Function | |
calc_nsites_hexagonal | lattice_mod | Function | |
calc_nsites_kagome | lattice_mod | Function | |
calc_nsites_ole | lattice_mod | Function | |
calc_nsites_rect | lattice_mod | Function | |
calc_nsites_star | lattice_mod | Function | |
calc_nsites_sujun | lattice_mod | Function | |
calc_nsites_tilted | lattice_mod | Function | |
calc_number_of_excitations | cc_amplitudes | Function | |
calc_off_diag_guga_ref_direct | guga_excitations | Function | |
calc_orb_pgen_guga_pchb_double | guga_pchb_class | Function | |
calc_orb_pgen_uniform_singles | guga_pchb_class | Function | |
calc_orbital_pgen_contr_end_pchb | guga_pchb_class | Subroutine | |
calc_orbital_pgen_contr_end_pchb | guga_pchb_excitgen | Subroutine | |
calc_orbital_pgen_contr_heisenberg | tJ_model | Subroutine | |
calc_orbital_pgen_contr_mol | guga_excitations | Subroutine | |
calc_orbital_pgen_contr_pchb | guga_pchb_class | Subroutine | |
calc_orbital_pgen_contr_pchb | guga_pchb_excitgen | Subroutine | |
calc_orbital_pgen_contr_start_pchb | guga_pchb_class | Subroutine | |
calc_orbital_pgen_contr_start_pchb | guga_pchb_excitgen | Subroutine | |
calc_orbital_pgen_contr_ueg | guga_excitations | Subroutine | |
calc_orbital_pgen_contrib_end_def | guga_excitations | Subroutine | |
calc_orbital_pgen_contrib_start_def | guga_excitations | Subroutine | |
calc_overlap | analyse_wf_symmetry | Function | |
calc_overlap_matrix | kp_fciqmc_procs | Subroutine | |
calc_perturbation_overlap | kp_fciqmc_procs | Subroutine | |
calc_pgen_4ind_reverse | excit_gens_int_weighted | Function | |
calc_pgen_4ind_weighted | excit_gens_int_weighted | Function | |
calc_pgen_4ind_weighted2 | excit_gen_5 | Function | |
calc_pgen_back_spawn | back_spawn_excit_gen | Function | |
calc_pgen_back_spawn_hubbard | back_spawn_excit_gen | Function | |
calc_pgen_back_spawn_ueg | back_spawn_excit_gen | Function | |
calc_pgen_back_spawn_ueg_new | back_spawn_excit_gen | Function | |
calc_pgen_doubles_pcpp | pcpp_excitgen | Function | 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_t | gasci_disconnected | Function | |
calc_pgen_Excite_2_t | gasci_disconnected | Function | |
calc_pgen_guga_pchb | guga_pchb_class | Function | |
calc_pgen_guga_pchb | guga_pchb_excitgen | Function | |
calc_pgen_heisenberg_model | tJ_model | Function | |
calc_pgen_k_space_hubbard | k_space_hubbard | Function | |
calc_pgen_k_space_hubbard_par | k_space_hubbard | Function | |
calc_pgen_k_space_hubbard_transcorr | k_space_hubbard | Function | |
calc_pgen_k_space_hubbard_triples | k_space_hubbard | Function | |
calc_pgen_k_space_hubbard_uniform_transcorr | k_space_hubbard | Function | |
calc_pgen_mixed_k_space_hub_transcorr | k_space_hubbard | Function | |
calc_pgen_mol_guga_single | guga_excitations | Function | |
calc_pgen_mol_guga_single_guga | guga_excitations | Function | |
calc_pgen_mol_guga_single_orbs | guga_excitations | Function | |
calc_pgen_pcpp | pcpp_excitgen | Function | |
calc_pgen_rs_hubbard | real_space_hubbard | Function | |
calc_pgen_rs_hubbard_spin_dependent_transcorr | real_space_hubbard | Function | |
calc_pgen_rs_hubbard_transcorr | real_space_hubbard | Function | |
calc_pgen_rs_hubbard_transcorr_uniform | real_space_hubbard | Function | |
calc_pgen_singles_pcpp | pcpp_excitgen | Function | 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_symrandexcit2 | GenRandSymExcitNUMod | Subroutine | |
calc_pgen_tJ_model | tJ_model | Function | |
calc_pgen_triple | tc_three_body_excitgen | Function | |
calc_pgen_triple_target_nosym | tc_three_body_excitgen | Subroutine | 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_sym | tc_three_body_excitgen | Subroutine | 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_ueg | ueg_excit_gens | Function | |
calc_proje | fcimc_helper | Subroutine | |
calc_projected_hamil | kp_fciqmc_proj_est | Subroutine | |
calc_projected_spin | kp_fciqmc_proj_est | Subroutine | |
calc_rdm_energy | rdm_estimators | Subroutine | |
calc_rdm_energy_guga | guga_rdm | Subroutine | |
calc_rdm_prop | rdm_estimators | Subroutine | |
calc_rdm_spin | rdm_estimators | Subroutine | |
calc_rdm_trace | rdm_data_utils | Subroutine | |
calc_rdmbiasfac | rdm_general | Subroutine | |
calc_remaining_excit_info | guga_bitRepOps | Function | |
calc_replica_overlaps | orthogonalise | Subroutine | |
calc_rho_ii_and_sum_n | rdm_finalising | Subroutine | |
calc_s_squared | hist | Function | |
calc_s_squared_multi | hist | Function | |
calc_s_squared_multi_worker | hist | Function | |
calc_s_squared_star | hist | Function | |
calc_separate_rdm_labels | rdm_data_utils | Subroutine | |
calc_single_excitation_ex | guga_matrixElements | Subroutine | |
calc_single_overlap_mixed_ex | guga_matrixElements | Subroutine | |
calc_spin | orb_idx_mod | Function | |
calc_spin_raw | orb_idx_mod | Function | |
calc_trial_states_direct | initial_trial_states | Subroutine | |
calc_trial_states_lanczos | initial_trial_states | Subroutine | |
calc_trial_states_qmc | initial_trial_states | Subroutine | |
CalcAllab | GenRandSymExcitNUMod | Subroutine | |
calcAllExcitations | guga_excitations | Interface | |
calcAllExcitations_double | guga_excitations | Subroutine | |
calcAllExcitations_excitInfo_single | guga_excitations | Subroutine | |
calcAllExcitations_single | guga_excitations | Subroutine | |
CalcApproxpDoubles | fcimc_initialisation | Subroutine | |
calcB_vector_ilut | guga_bitRepOps | Function | |
calcB_vector_int | guga_bitRepOps | Function | |
calcB_vector_nI | guga_bitRepOps | Function | |
CalcCell | System | Subroutine | |
CalcCleanup | Calc | Subroutine | |
CalcConstraints | RotateOrbsMod | Subroutine | |
CALCDEDCIJ | hfbasis_mod | Subroutine | |
CALCDEDCIJ2 | hfbasis_mod | Subroutine | |
CalcDerivConstr | RotateOrbsMod | Subroutine | |
calcDiagExchangeGUGA_nI | guga_matrixElements | Function | |
calcDiagMatEleGuga_ilut | guga_matrixElements | Function | |
calcDiagMatEleGuga_nI | guga_matrixElements | Function | |
CALCDLWDB | DetCalc.F90 | Function | |
CalcDoCalc | Calc | Subroutine | |
calcDoubleExcitation_withWeight | guga_excitations | Subroutine | |
calcDoubleL2R | guga_excitations | Subroutine | |
calcDoubleL2R2L_stochastic | guga_excitations | Subroutine | |
calcDoubleL2R_stochastic | guga_excitations | Subroutine | |
calcDoubleLowering | guga_excitations | Subroutine | |
calcDoubleLoweringStochastic | guga_excitations | Subroutine | |
calcDoubleR2L | guga_excitations | Subroutine | |
calcDoubleR2L2R_stochastic | guga_excitations | Subroutine | |
calcDoubleR2L_stochastic | guga_excitations | Subroutine | |
calcDoubleRaising | guga_excitations | Subroutine | |
calcDoubleRaisingStochastic | guga_excitations | Subroutine | |
CalcFOCKMatrix | RotateOrbsMod | Subroutine | |
CalcFOCKMatrix_RDM | rdm_nat_orbs | Subroutine | |
CalcFockOrbEnergy | sltcnd_mod | Function | |
calcFullStartFullStopAlike | guga_excitations | Subroutine | |
calcFullStartFullStopMixed | guga_excitations | Subroutine | |
calcFullStartFullStopMixedStochastic | guga_excitations | Subroutine | |
calcFullStartL2R | guga_excitations | Subroutine | |
calcFullStartL2R_stochastic | guga_excitations | Subroutine | |
calcFullStartLowering | guga_excitations | Subroutine | |
calcFullStartLoweringStochastic | guga_excitations | Subroutine | |
calcFullStartR2L | guga_excitations | Subroutine | |
calcFullStartR2L_stochastic | guga_excitations | Subroutine | |
calcFullStartRaising | guga_excitations | Subroutine | |
calcFullStartRaisingStochastic | guga_excitations | Subroutine | |
calcFullStopL2R | guga_excitations | Subroutine | |
calcFullStopL2R_stochastic | guga_excitations | Subroutine | |
calcFullstopLowering | guga_excitations | Subroutine | |
calcFullstopLoweringStochastic | guga_excitations | Subroutine | |
calcFullStopR2L | guga_excitations | Subroutine | |
calcFullStopR2L_stochastic | guga_excitations | Subroutine | |
calcFullstopRaising | guga_excitations | Subroutine | |
calcFullstopRaisingStochastic | guga_excitations | Subroutine | |
CalcHarPIInts | cpmdstub_mod | Subroutine | |
CalcHashTableStats | load_balance | Subroutine | |
CALCHFBASIS | hfbasis_mod | Subroutine | |
CALCHFTMAT | hfbasis_mod | Subroutine | |
CALCHFUMAT | hfbasis_mod | Subroutine | |
CalcInit | Calc | Subroutine | |
calcLoweringSemiStart | guga_excitations | Subroutine | |
calcLoweringSemiStartStochastic | guga_excitations | Subroutine | |
calcLoweringSemiStop | guga_excitations | Subroutine | |
calcLoweringSemiStopStochastic | guga_excitations | Subroutine | |
CALCMCEN | DetCalc.F90 | Function | |
calcNonOverlapDouble | guga_excitations | Subroutine | |
CalcNonUniPGen | HPHFRandExcitMod | Subroutine | |
calcOcc_vector_ilut | guga_bitRepOps | Function | |
calcOcc_vector_int | guga_bitRepOps | Function | |
CalcOccEnergies | NatOrbsMod | Subroutine | |
CalcOpenOrbs | DetBitOps | Subroutine | |
CalcParentFlag | fcimc_helper | Interface | |
CalcParentFlag_det | fcimc_helper | Subroutine | |
CalcParentFlag_normal | fcimc_helper | Subroutine | |
CalcPGenHPHF | HPHFRandExcitMod | Subroutine | |
CalcPGenLattice | GenRandSymExcitNUMod | Subroutine | |
CalcPotentials | RotateOrbsMod | Subroutine | |
calcRaisingSemiStart | guga_excitations | Subroutine | |
calcRaisingSemiStartStochastic | guga_excitations | Subroutine | |
calcRaisingSemiStop | guga_excitations | Subroutine | |
calcRaisingSemiStopStochastic | guga_excitations | Subroutine | |
CalcReadInput | Calc | Subroutine | An FCIMC option - MemoryFac is the factor by which space will be made available for particles sent to Read more… |
calcRemainingSwitches_excitInfo_double | guga_matrixElements | Subroutine | |
calcRemainingSwitches_excitInfo_single | guga_matrixElements | Subroutine | |
calcRemainingSwitches_single | guga_excitations | Subroutine | |
calcSingleOverlapLowering | guga_excitations | Subroutine | |
calcSingleOverlapMixed | guga_excitations | Subroutine | |
calcSingleOverlapMixedStochastic | guga_excitations | Subroutine | |
calcSingleOverlapRaising | guga_excitations | Subroutine | |
calcStartProb | guga_matrixElements | Function | |
calcStayingProb | guga_matrixElements | Function | |
calcStepvector | guga_bitRepOps | Function | |
CALCT | Determinants | Function | |
CALCT2 | Calc.F90 | Function | |
CalcTau | System | Subroutine | !!!!!! NOT WORKING YET!!!!!!! |
CALCTMATHUB | hubbard_mod | Subroutine | |
calctmathub | neci_intfce | Interface | |
CalcTMATSize | OneEInts | Subroutine | |
CALCTMATUEG | Integrals_neci.F90 | Subroutine | |
CalcUEGMP2 | fcimc_initialisation | Subroutine | |
calculate_full_hamiltonian | exact_diag | Subroutine | |
calculate_new_shift_wrapper | fcimc_iter_utils | Subroutine | |
calculate_residual | davidson_neci | Subroutine | |
calculate_residual_norm | davidson_neci | Subroutine | |
calculate_residual_norm_ss | davidson_semistoch | Subroutine | |
calculate_residual_ss | davidson_semistoch | Subroutine | |
calculate_sparse_ham_par | sparse_arrays | Subroutine | |
calculate_sparse_hamiltonian | sparse_arrays | Subroutine | |
calculate_sparse_hamiltonian_non_hermitian | sparse_arrays | Subroutine | |
CALCUMATHUBREAL | hubbard_mod | Subroutine | |
callback_lookup | shared_rhash | Subroutine | 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_int | fortran_strings | Function | |
can_be_int | fortran_strings | Function | |
can_be_real | fortran_strings | Function | |
can_be_real | fortran_strings | Function | |
canonicalize | excitation_types | Interface | Canonicalize an excitation Read more… |
canonicalize_Excite_0_t | excitation_types | Function | |
canonicalize_Excite_1_t | excitation_types | Function | |
canonicalize_Excite_2_t | excitation_types | Function | |
canonicalize_Excite_3_t | excitation_types | Function | |
CAS_spec | pchb_excitgen | Function | |
cc_doubles_factor | cc_amplitudes | Function | |
cc_hash_add | cc_amplitudes | Subroutine | |
cc_hash_look_up | cc_amplitudes | Subroutine | |
cc_hash_update | cc_amplitudes | Subroutine | |
cc_quads_factor | cc_amplitudes | Function | |
cc_singles_factor | cc_amplitudes | Function | |
cc_triples_factor | cc_amplitudes | Function | |
CCIndS | sym_general_mod | Interface | |
CCIndS_32 | sym_general_mod | Function | |
CCIndS_64 | sym_general_mod | Function | |
CDF_Sampler_t | CDF_sampling_mod | Interface | |
cepa_0 | cepa_shifts | Function | |
cepa_1_double | cepa_shifts | Function | |
cepa_1_single | cepa_shifts | Function | |
cepa_3_double | cepa_shifts | Function | |
cepa_3_single | cepa_shifts | Function | |
cepa_acpf | cepa_shifts | Function | |
cepa_aqcc | cepa_shifts | Function | |
cepa_shift_cc | cepa_shifts | Function | |
cepa_shift_cisd | cepa_shifts | Function | |
CFF_CHCK | DetCalc.F90 | Subroutine | |
ChangeRefDet | PopsfileMod | Interface | |
ChangeVars | soft_exit | Subroutine | |
ChangeVars | soft_exit | Subroutine | |
check_attribute_params | hdf5_util | Subroutine | |
check_attribute_params | hdf5_util | Subroutine | |
check_dataset_params | hdf5_util | Subroutine | |
check_dataset_params | hdf5_util | Subroutine | |
check_delta | lanczos_general | Function | |
check_deltas | lanczos_general | Function | |
check_determ_flag | semi_stoch_procs | Function | |
check_electron_location | back_spawn | Function | |
check_electron_location_spatial | back_spawn | Function | |
check_fillRDM_DiDj | rdm_filling | Subroutine | |
check_k_space_hubbard_input | k_space_hubbard | Subroutine | |
check_momentum_sym | k_space_hubbard | Function | |
check_orbital_location | back_spawn | Function | |
check_orbital_location_spatial | back_spawn | Function | |
check_rdm_guga_setup | guga_init | Subroutine | |
check_read_particles | hdf5_popsfile | Subroutine | |
check_real_space_hubbard_input | real_space_hubbard | Subroutine | |
check_real_time_iteration | real_time | Subroutine | |
check_reblock_monotonic_inc | errors | Subroutine | |
check_semistoch_flags | fcimc_helper | Function | |
check_sign_coherence | adi_references | Function | |
check_start_rdm | fcimc_helper | Subroutine | |
check_static_init | adi_initiators | Function | |
check_symmetric | matrix_util | Function | |
check_symmetric | matrix_util | Function | |
check_update_growth | real_time_procs | Subroutine | |
check_verlet_sweep | verlet_aux | Subroutine | |
check_walker_number | real_time | Subroutine | |
Check_XY_orthogonality | RPA_Mod | Subroutine | |
CheckAllowedTruncSpawn | fcimc_helper | Function | |
checkCompatibility | guga_excitations | Subroutine | |
checkCompatibility_single | guga_excitations | Function | |
CheckforBrillouins | fcimc_initialisation | Subroutine | |
CheckIfSingleExcits | GenRandSymExcitNUMod | Subroutine | Run through all labels Read more… |
checkinput | ReadInput_neci | Subroutine | |
checkInputGUGA | guga_init | Subroutine | |
checkMomentumInvalidity | sym_mod | Function | |
CheckPopsParams | PopsfileMod | Subroutine | |
checkValidSpawnedList | fcimc_helper | Function | |
choose_i128 | util_mod | Interface | |
choose_i128_int32 | util_mod | Function | Return the binomail coefficient nCr(n, r) |
choose_i128_int64 | util_mod | Function | Return the binomail coefficient nCr(n, r) |
choose_i64 | util_mod | Interface | |
choose_i64_int32 | util_mod | Function | Return the binomail coefficient nCr(n, r) |
choose_i64_int64 | util_mod | Function | Return the binomail coefficient nCr(n, r) |
clamp | util_mod | Interface | 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_int32 | util_mod | Function | |
clamp_integer_int64 | util_mod | Function | |
clamp_real_dp | util_mod | Function | |
clamp_real_sp | util_mod | Function | |
class_allowed | ras | Function | |
class_comb_allowed | ras | Function | |
class_count_ml | sym_general_mod | Function | |
class_count_ms | sym_general_mod | Function | |
class_count_spin | sym_general_mod | Function | |
class_gen_all_excits | exc_gen_classes | Subroutine | @brief
This is a helper function to allow backwards compatibility. |
class_gen_exc | exc_gen_classes | Subroutine | @brief
This is a helper function to allow backwards compatibility. |
class_managed | exc_gen_classes | Subroutine | |
ClassCountInd | sym_general_mod | Interface | |
ClassCountInd_full_32 | sym_general_mod | Function | |
ClassCountInd_full_64 | sym_general_mod | Function | |
ClassCountInd_orb | sym_general_mod | Function | |
ClassCountInv | sym_general_mod | Interface | |
ClassCountInv_32 | sym_general_mod | Subroutine | |
ClassCountInv_64 | sym_general_mod | Subroutine | |
clean_adi | adi_references | Subroutine | |
clean_cont_time | fcimc_initialisation | Subroutine | |
clean_excit_gen_store | GenRandSymExcitNUMod | Subroutine | |
clean_global_det_data | global_det_data | Subroutine | |
clean_hist_excit_tofrom | hist | Subroutine | |
clean_iter_data | replica_data | Subroutine | |
clean_load_balance | load_balance | Subroutine | |
clean_overlap_states | real_time_procs | Subroutine | |
clean_parallel | par_internal | Subroutine | |
clean_replica_arrays | replica_data | Subroutine | |
clear_all_flags | bit_reps | Subroutine | |
clear_hash_table | hash | Subroutine | |
clear_one_rdms | rdm_data_utils | Subroutine | |
clear_orb_perm | read_fci | Subroutine | |
clear_pops_pert | real_time_init | Subroutine | |
clear_rdm_list_t | rdm_data_utils | Subroutine | |
clear_sampler_array | aliasSampling | Subroutine | 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_signals | neci_signals | Interface | |
clear_signals | neci_signals | Interface | |
clearImpurityExcitGen | impurity_models | Subroutine | |
clone_gdata | gdata_io | Subroutine | |
clone_signs | gdata_io | Subroutine | |
close | LMat_class | Subroutine | Close the currently opened hdf5 file - requires a previous call to open() |
closeTauContourFile | real_time_procs | Subroutine | |
clr_flag | bit_reps | Subroutine | |
clr_flag_multi | bit_reps | Subroutine | |
cmplx_gt | sort_mod_int | Interface | |
cmplx_gt | sort_mod_int64 | Interface | |
cmplx_gt | sort_mod_doub | Interface | |
cmplx_gt | sort_mod_sym | Interface | |
cmplx_gt | sort_mod_sympairprod | Interface | |
cmplx_gt | sort_mod_cmplx | Interface | |
cmplx_gt | sort_mod_a_i | Interface | |
cmplx_gt | sort_mod_a_i64 | Interface | |
cmplx_gt | sort_mod_a_i64_custom | Interface | |
cmplx_gt | sort_mod_a_i_custom | Interface | |
cmplx_gt | sort_mod_a_d | Interface | |
cmplx_gt | sort_mod_i_i | Interface | |
cmplx_gt | sort_mod_i_d | Interface | |
cmplx_gt | sort_mod_i_a_i | Interface | |
cmplx_gt | sort_mod_i_a_i64 | Interface | |
cmplx_gt | sort_mod_i_a_d | Interface | |
cmplx_gt | sort_mod_i_a_c | Interface | |
cmplx_gt | sort_mod_d_i | Interface | |
cmplx_gt | sort_mod_d_d | Interface | |
cmplx_gt | sort_mod_d_i64 | Interface | |
cmplx_gt | sort_mod_d_a_i | Interface | |
cmplx_gt | sort_mod_d_a_i64 | Interface | |
cmplx_gt | sort_mod_d_a_d | Interface | |
cmplx_gt | sort_mod_sym_a_i | Interface | |
cmplx_gt | sort_mod_sym_a_i64 | Interface | |
cmplx_gt | sort_mod_i64_i64 | Interface | |
cmplx_gt | sort_mod_i64_d | Interface | |
cmplx_gt | sort_mod_i64_a_i | Interface | |
cmplx_gt | sort_mod_int64_arr_int64 | Interface | |
cmplx_gt | sort_mod_i64_a_d | Interface | |
cmplx_gt | sort_mod_i64_a_c | Interface | |
cmplx_gt | sort_mod_i_d_d | Interface | |
cmplx_gt | sort_mod_i64_d_d | Interface | |
cmplx_gt | sort_mod_i_a_i_d_i | Interface | |
cmplx_gt | sort_mod_i64_a_i64_d_i64 | Interface | |
cmplx_gt | sort_mod_i_a_i64_d_i | Interface | |
cmplx_gt | sort_mod_i64_a_i_d_i64 | Interface | |
cmplx_gt | sort_mod_a_i_a_i | Interface | |
cmplx_gt | sort_mod_a_i_a_i_custom | Interface | |
cmplx_gt | sort_mod_a_i_a_d | Interface | |
cmplx_gt | sort_mod_a_i_i | Interface | |
cmplx_gt | sort_mod_a_i_d | Interface | |
cmplx_gt | sort_mod_a_i64_a_i64 | Interface | |
cmplx_gt | sort_mod_a_i64_a_i64_custom | Interface | |
cmplx_gt | sort_mod_a_i64_a_d | Interface | |
cmplx_gt | sort_mod_a_i64_a_d_custom | Interface | |
cmplx_gt | sort_mod_a_i64_i | Interface | |
cmplx_gt | sort_mod_a_i64_i64 | Interface | |
cmplx_gt | sort_mod_a_i64_d | Interface | |
cmplx_gt | sort_mod_a_d_d | Interface | |
cmplx_gt | sort_mod_a_d_i | Interface | |
cmplx_gt | sort_mod_a_d_a_d | Interface | |
cmplx_gt | sort_mod_a_d_a_i | Interface | |
cmplx_gt | sort_mod_a_d_a_i64 | Interface | |
cmplx_gt | sort_mod_a_i_i_d | Interface | |
cmplx_gt | sort_mod_a_i_i64_d | Interface | |
cmplx_gt | sort_mod_a_i64_i_d | Interface | |
cmplx_gt | sort_mod_a_i64_d_d | Interface | |
cmplx_gt | sort_mod_a_i64_i64_d | Interface | |
cmplx_gt | sort_mod_i_a_i64_l | Interface | |
cmplx_gt | sort_mod_i64_a_i64_l | Interface | |
cmplx_gt | sort_mod_i_a_i_d | Interface | |
cmplx_gt | sort_mod_i64_a_i_d | Interface | |
cmplx_gt | sort_mod_i_a_i64_d | Interface | |
cmplx_gt | sort_mod_i64_a_i64_d | Interface | |
cmplx_gt | sort_mod_d_d_d | Interface | |
cmplx_gt | sort_mod_d_a_d_i | Interface | |
cmplx_gt | sort_mod_d_a_d_i64 | Interface | |
cmplx_gt | sort_mod_c_c_c | Interface | |
cmplx_gt | sort_mod_i_i_i64_i | Interface | |
cmplx_gt | sort_mod_d_d_d_i | Interface | |
cmplx_gt | sort_mod_d_d_d_i64 | Interface | |
cmplx_gt | sort_mod_i64_i_i_i | Interface | |
cmplx_gt | sort_mod_a_i64_i_d_i | Interface | |
cmplx_gt | sort_mod_a_i64_i64_d_i64 | Interface | |
cmplx_gt | sort_mod_a_i_i_d_i | Interface | |
cmplx_gt | sort_mod_a_i_i64_d_i64 | Interface | |
cmplx_gt | sort_mod_i64_i64_i_i_i | Interface | |
cmplx_gt_a_d | sort_mod_a_d | Function | |
cmplx_gt_a_d_a_d | sort_mod_a_d_a_d | Function | |
cmplx_gt_a_d_a_i | sort_mod_a_d_a_i | Function | |
cmplx_gt_a_d_a_i64 | sort_mod_a_d_a_i64 | Function | |
cmplx_gt_a_d_d | sort_mod_a_d_d | Function | |
cmplx_gt_a_d_i | sort_mod_a_d_i | Function | |
cmplx_gt_a_i | sort_mod_a_i | Function | |
cmplx_gt_a_i64 | sort_mod_a_i64 | Function | |
cmplx_gt_a_i64_a_d | sort_mod_a_i64_a_d | Function | |
cmplx_gt_a_i64_a_d_custom | sort_mod_a_i64_a_d_custom | Function | |
cmplx_gt_a_i64_a_i64 | sort_mod_a_i64_a_i64 | Function | |
cmplx_gt_a_i64_a_i64_custom | sort_mod_a_i64_a_i64_custom | Function | |
cmplx_gt_a_i64_custom | sort_mod_a_i64_custom | Function | |
cmplx_gt_a_i64_d | sort_mod_a_i64_d | Function | |
cmplx_gt_a_i64_d_d | sort_mod_a_i64_d_d | Function | |
cmplx_gt_a_i64_i | sort_mod_a_i64_i | Function | |
cmplx_gt_a_i64_i64 | sort_mod_a_i64_i64 | Function | |
cmplx_gt_a_i64_i64_d | sort_mod_a_i64_i64_d | Function | |
cmplx_gt_a_i64_i64_d_i64 | sort_mod_a_i64_i64_d_i64 | Function | |
cmplx_gt_a_i64_i_d | sort_mod_a_i64_i_d | Function | |
cmplx_gt_a_i64_i_d_i | sort_mod_a_i64_i_d_i | Function | |
cmplx_gt_a_i_a_d | sort_mod_a_i_a_d | Function | |
cmplx_gt_a_i_a_i | sort_mod_a_i_a_i | Function | |
cmplx_gt_a_i_a_i_custom | sort_mod_a_i_a_i_custom | Function | |
cmplx_gt_a_i_custom | sort_mod_a_i_custom | Function | |
cmplx_gt_a_i_d | sort_mod_a_i_d | Function | |
cmplx_gt_a_i_i | sort_mod_a_i_i | Function | |
cmplx_gt_a_i_i64_d | sort_mod_a_i_i64_d | Function | |
cmplx_gt_a_i_i64_d_i64 | sort_mod_a_i_i64_d_i64 | Function | |
cmplx_gt_a_i_i_d | sort_mod_a_i_i_d | Function | |
cmplx_gt_a_i_i_d_i | sort_mod_a_i_i_d_i | Function | |
cmplx_gt_c_c_c | sort_mod_c_c_c | Function | |
cmplx_gt_cmplx | sort_mod_cmplx | Function | |
cmplx_gt_d_a_d | sort_mod_d_a_d | Function | |
cmplx_gt_d_a_d_i | sort_mod_d_a_d_i | Function | |
cmplx_gt_d_a_d_i64 | sort_mod_d_a_d_i64 | Function | |
cmplx_gt_d_a_i | sort_mod_d_a_i | Function | |
cmplx_gt_d_a_i64 | sort_mod_d_a_i64 | Function | |
cmplx_gt_d_d | sort_mod_d_d | Function | |
cmplx_gt_d_d_d | sort_mod_d_d_d | Function | |
cmplx_gt_d_d_d_i | sort_mod_d_d_d_i | Function | |
cmplx_gt_d_d_d_i64 | sort_mod_d_d_d_i64 | Function | |
cmplx_gt_d_i | sort_mod_d_i | Function | |
cmplx_gt_d_i64 | sort_mod_d_i64 | Function | |
cmplx_gt_doub | sort_mod_doub | Function | |
cmplx_gt_i64_a_c | sort_mod_i64_a_c | Function | |
cmplx_gt_i64_a_d | sort_mod_i64_a_d | Function | |
cmplx_gt_i64_a_i | sort_mod_i64_a_i | Function | |
cmplx_gt_i64_a_i64_d | sort_mod_i64_a_i64_d | Function | |
cmplx_gt_i64_a_i64_d_i64 | sort_mod_i64_a_i64_d_i64 | Function | |
cmplx_gt_i64_a_i64_l | sort_mod_i64_a_i64_l | Function | |
cmplx_gt_i64_a_i_d | sort_mod_i64_a_i_d | Function | |
cmplx_gt_i64_a_i_d_i64 | sort_mod_i64_a_i_d_i64 | Function | |
cmplx_gt_i64_d | sort_mod_i64_d | Function | |
cmplx_gt_i64_d_d | sort_mod_i64_d_d | Function | |
cmplx_gt_i64_i64 | sort_mod_i64_i64 | Function | |
cmplx_gt_i64_i64_i_i_i | sort_mod_i64_i64_i_i_i | Function | |
cmplx_gt_i64_i_i_i | sort_mod_i64_i_i_i | Function | |
cmplx_gt_i_a_c | sort_mod_i_a_c | Function | |
cmplx_gt_i_a_d | sort_mod_i_a_d | Function | |
cmplx_gt_i_a_i | sort_mod_i_a_i | Function | |
cmplx_gt_i_a_i64 | sort_mod_i_a_i64 | Function | |
cmplx_gt_i_a_i64_d | sort_mod_i_a_i64_d | Function | |
cmplx_gt_i_a_i64_d_i | sort_mod_i_a_i64_d_i | Function | |
cmplx_gt_i_a_i64_l | sort_mod_i_a_i64_l | Function | |
cmplx_gt_i_a_i_d | sort_mod_i_a_i_d | Function | |
cmplx_gt_i_a_i_d_i | sort_mod_i_a_i_d_i | Function | |
cmplx_gt_i_d | sort_mod_i_d | Function | |
cmplx_gt_i_d_d | sort_mod_i_d_d | Function | |
cmplx_gt_i_i | sort_mod_i_i | Function | |
cmplx_gt_i_i_i64_i | sort_mod_i_i_i64_i | Function | |
cmplx_gt_int | sort_mod_int | Function | |
cmplx_gt_int64 | sort_mod_int64 | Function | |
cmplx_gt_int64_arr_int64 | sort_mod_int64_arr_int64 | Function | |
cmplx_gt_sym | sort_mod_sym | Function | |
cmplx_gt_sym_a_i | sort_mod_sym_a_i | Function | |
cmplx_gt_sym_a_i64 | sort_mod_sym_a_i64 | Function | |
cmplx_gt_sympairprod | sort_mod_sympairprod | Function | |
cmplx_lt | sort_mod_int | Interface | |
cmplx_lt | sort_mod_int64 | Interface | |
cmplx_lt | sort_mod_doub | Interface | |
cmplx_lt | sort_mod_sym | Interface | |
cmplx_lt | sort_mod_sympairprod | Interface | |
cmplx_lt | sort_mod_cmplx | Interface | |
cmplx_lt | sort_mod_a_i | Interface | |
cmplx_lt | sort_mod_a_i64 | Interface | |
cmplx_lt | sort_mod_a_i64_custom | Interface | |
cmplx_lt | sort_mod_a_i_custom | Interface | |
cmplx_lt | sort_mod_a_d | Interface | |
cmplx_lt | sort_mod_i_i | Interface | |
cmplx_lt | sort_mod_i_d | Interface | |
cmplx_lt | sort_mod_i_a_i | Interface | |
cmplx_lt | sort_mod_i_a_i64 | Interface | |
cmplx_lt | sort_mod_i_a_d | Interface | |
cmplx_lt | sort_mod_i_a_c | Interface | |
cmplx_lt | sort_mod_d_i | Interface | |
cmplx_lt | sort_mod_d_d | Interface | |
cmplx_lt | sort_mod_d_i64 | Interface | |
cmplx_lt | sort_mod_d_a_i | Interface | |
cmplx_lt | sort_mod_d_a_i64 | Interface | |
cmplx_lt | sort_mod_d_a_d | Interface | |
cmplx_lt | sort_mod_sym_a_i | Interface | |
cmplx_lt | sort_mod_sym_a_i64 | Interface | |
cmplx_lt | sort_mod_i64_i64 | Interface | |
cmplx_lt | sort_mod_i64_d | Interface | |
cmplx_lt | sort_mod_i64_a_i | Interface | |
cmplx_lt | sort_mod_int64_arr_int64 | Interface | |
cmplx_lt | sort_mod_i64_a_d | Interface | |
cmplx_lt | sort_mod_i64_a_c | Interface | |
cmplx_lt | sort_mod_i_d_d | Interface | |
cmplx_lt | sort_mod_i64_d_d | Interface | |
cmplx_lt | sort_mod_i_a_i_d_i | Interface | |
cmplx_lt | sort_mod_i64_a_i64_d_i64 | Interface | |
cmplx_lt | sort_mod_i_a_i64_d_i | Interface | |
cmplx_lt | sort_mod_i64_a_i_d_i64 | Interface | |
cmplx_lt | sort_mod_a_i_a_i | Interface | |
cmplx_lt | sort_mod_a_i_a_i_custom | Interface | |
cmplx_lt | sort_mod_a_i_a_d | Interface | |
cmplx_lt | sort_mod_a_i_i | Interface | |
cmplx_lt | sort_mod_a_i_d | Interface | |
cmplx_lt | sort_mod_a_i64_a_i64 | Interface | |
cmplx_lt | sort_mod_a_i64_a_i64_custom | Interface | |
cmplx_lt | sort_mod_a_i64_a_d | Interface | |
cmplx_lt | sort_mod_a_i64_a_d_custom | Interface | |
cmplx_lt | sort_mod_a_i64_i | Interface | |
cmplx_lt | sort_mod_a_i64_i64 | Interface | |
cmplx_lt | sort_mod_a_i64_d | Interface | |
cmplx_lt | sort_mod_a_d_d | Interface | |
cmplx_lt | sort_mod_a_d_i | Interface | |
cmplx_lt | sort_mod_a_d_a_d | Interface | |
cmplx_lt | sort_mod_a_d_a_i | Interface | |
cmplx_lt | sort_mod_a_d_a_i64 | Interface | |
cmplx_lt | sort_mod_a_i_i_d | Interface | |
cmplx_lt | sort_mod_a_i_i64_d | Interface | |
cmplx_lt | sort_mod_a_i64_i_d | Interface | |
cmplx_lt | sort_mod_a_i64_d_d | Interface | |
cmplx_lt | sort_mod_a_i64_i64_d | Interface | |
cmplx_lt | sort_mod_i_a_i64_l | Interface | |
cmplx_lt | sort_mod_i64_a_i64_l | Interface | |
cmplx_lt | sort_mod_i_a_i_d | Interface | |
cmplx_lt | sort_mod_i64_a_i_d | Interface | |
cmplx_lt | sort_mod_i_a_i64_d | Interface | |
cmplx_lt | sort_mod_i64_a_i64_d | Interface | |
cmplx_lt | sort_mod_d_d_d | Interface | |
cmplx_lt | sort_mod_d_a_d_i | Interface | |
cmplx_lt | sort_mod_d_a_d_i64 | Interface | |
cmplx_lt | sort_mod_c_c_c | Interface | |
cmplx_lt | sort_mod_i_i_i64_i | Interface | |
cmplx_lt | sort_mod_d_d_d_i | Interface | |
cmplx_lt | sort_mod_d_d_d_i64 | Interface | |
cmplx_lt | sort_mod_i64_i_i_i | Interface | |
cmplx_lt | sort_mod_a_i64_i_d_i | Interface | |
cmplx_lt | sort_mod_a_i64_i64_d_i64 | Interface | |
cmplx_lt | sort_mod_a_i_i_d_i | Interface | |
cmplx_lt | sort_mod_a_i_i64_d_i64 | Interface | |
cmplx_lt | sort_mod_i64_i64_i_i_i | Interface | |
cmplx_lt_a_d | sort_mod_a_d | Function | |
cmplx_lt_a_d_a_d | sort_mod_a_d_a_d | Function | |
cmplx_lt_a_d_a_i | sort_mod_a_d_a_i | Function | |
cmplx_lt_a_d_a_i64 | sort_mod_a_d_a_i64 | Function | |
cmplx_lt_a_d_d | sort_mod_a_d_d | Function | |
cmplx_lt_a_d_i | sort_mod_a_d_i | Function | |
cmplx_lt_a_i | sort_mod_a_i | Function | |
cmplx_lt_a_i64 | sort_mod_a_i64 | Function | |
cmplx_lt_a_i64_a_d | sort_mod_a_i64_a_d | Function | |
cmplx_lt_a_i64_a_d_custom | sort_mod_a_i64_a_d_custom | Function | |
cmplx_lt_a_i64_a_i64 | sort_mod_a_i64_a_i64 | Function | |
cmplx_lt_a_i64_a_i64_custom | sort_mod_a_i64_a_i64_custom | Function | |
cmplx_lt_a_i64_custom | sort_mod_a_i64_custom | Function | |
cmplx_lt_a_i64_d | sort_mod_a_i64_d | Function | |
cmplx_lt_a_i64_d_d | sort_mod_a_i64_d_d | Function | |
cmplx_lt_a_i64_i | sort_mod_a_i64_i | Function | |
cmplx_lt_a_i64_i64 | sort_mod_a_i64_i64 | Function | |
cmplx_lt_a_i64_i64_d | sort_mod_a_i64_i64_d | Function | |
cmplx_lt_a_i64_i64_d_i64 | sort_mod_a_i64_i64_d_i64 | Function | |
cmplx_lt_a_i64_i_d | sort_mod_a_i64_i_d | Function | |
cmplx_lt_a_i64_i_d_i | sort_mod_a_i64_i_d_i | Function | |
cmplx_lt_a_i_a_d | sort_mod_a_i_a_d | Function | |
cmplx_lt_a_i_a_i | sort_mod_a_i_a_i | Function | |
cmplx_lt_a_i_a_i_custom | sort_mod_a_i_a_i_custom | Function | |
cmplx_lt_a_i_custom | sort_mod_a_i_custom | Function | |
cmplx_lt_a_i_d | sort_mod_a_i_d | Function | |
cmplx_lt_a_i_i | sort_mod_a_i_i | Function | |
cmplx_lt_a_i_i64_d | sort_mod_a_i_i64_d | Function | |
cmplx_lt_a_i_i64_d_i64 | sort_mod_a_i_i64_d_i64 | Function | |
cmplx_lt_a_i_i_d | sort_mod_a_i_i_d | Function | |
cmplx_lt_a_i_i_d_i | sort_mod_a_i_i_d_i | Function | |
cmplx_lt_c_c_c | sort_mod_c_c_c | Function | |
cmplx_lt_cmplx | sort_mod_cmplx | Function | |
cmplx_lt_d_a_d | sort_mod_d_a_d | Function | |
cmplx_lt_d_a_d_i | sort_mod_d_a_d_i | Function | |
cmplx_lt_d_a_d_i64 | sort_mod_d_a_d_i64 | Function | |
cmplx_lt_d_a_i | sort_mod_d_a_i | Function | |
cmplx_lt_d_a_i64 | sort_mod_d_a_i64 | Function | |
cmplx_lt_d_d | sort_mod_d_d | Function | |
cmplx_lt_d_d_d | sort_mod_d_d_d | Function | |
cmplx_lt_d_d_d_i | sort_mod_d_d_d_i | Function | |
cmplx_lt_d_d_d_i64 | sort_mod_d_d_d_i64 | Function | |
cmplx_lt_d_i | sort_mod_d_i | Function | |
cmplx_lt_d_i64 | sort_mod_d_i64 | Function | |
cmplx_lt_doub | sort_mod_doub | Function | |
cmplx_lt_i64_a_c | sort_mod_i64_a_c | Function | |
cmplx_lt_i64_a_d | sort_mod_i64_a_d | Function | |
cmplx_lt_i64_a_i | sort_mod_i64_a_i | Function | |
cmplx_lt_i64_a_i64_d | sort_mod_i64_a_i64_d | Function | |
cmplx_lt_i64_a_i64_d_i64 | sort_mod_i64_a_i64_d_i64 | Function | |
cmplx_lt_i64_a_i64_l | sort_mod_i64_a_i64_l | Function | |
cmplx_lt_i64_a_i_d | sort_mod_i64_a_i_d | Function | |
cmplx_lt_i64_a_i_d_i64 | sort_mod_i64_a_i_d_i64 | Function | |
cmplx_lt_i64_d | sort_mod_i64_d | Function | |
cmplx_lt_i64_d_d | sort_mod_i64_d_d | Function | |
cmplx_lt_i64_i64 | sort_mod_i64_i64 | Function | |
cmplx_lt_i64_i64_i_i_i | sort_mod_i64_i64_i_i_i | Function | |
cmplx_lt_i64_i_i_i | sort_mod_i64_i_i_i | Function | |
cmplx_lt_i_a_c | sort_mod_i_a_c | Function | |
cmplx_lt_i_a_d | sort_mod_i_a_d | Function | |
cmplx_lt_i_a_i | sort_mod_i_a_i | Function | |
cmplx_lt_i_a_i64 | sort_mod_i_a_i64 | Function | |
cmplx_lt_i_a_i64_d | sort_mod_i_a_i64_d | Function | |
cmplx_lt_i_a_i64_d_i | sort_mod_i_a_i64_d_i | Function | |
cmplx_lt_i_a_i64_l | sort_mod_i_a_i64_l | Function | |
cmplx_lt_i_a_i_d | sort_mod_i_a_i_d | Function | |
cmplx_lt_i_a_i_d_i | sort_mod_i_a_i_d_i | Function | |
cmplx_lt_i_d | sort_mod_i_d | Function | |
cmplx_lt_i_d_d | sort_mod_i_d_d | Function | |
cmplx_lt_i_i | sort_mod_i_i | Function | |
cmplx_lt_i_i_i64_i | sort_mod_i_i_i64_i | Function | |
cmplx_lt_int | sort_mod_int | Function | |
cmplx_lt_int64 | sort_mod_int64 | Function | |
cmplx_lt_int64_arr_int64 | sort_mod_int64_arr_int64 | Function | |
cmplx_lt_sym | sort_mod_sym | Function | |
cmplx_lt_sym_a_i | sort_mod_sym_a_i | Function | |
cmplx_lt_sym_a_i64 | sort_mod_sym_a_i64 | Function | |
cmplx_lt_sympairprod | sort_mod_sympairprod | Function | |
collate_iter_data | fcimc_iter_utils | Subroutine | |
combine_spin_basis | lattice_models_utils | Function | |
combine_x0_x1 | guga_rdm | Function | |
communicate_and_merge_spawns | AnnihilationMod | Subroutine | |
communicate_cc_amps | cc_amplitudes | Subroutine | |
communicate_estimates | fcimc_iter_utils | Subroutine | |
communicate_kp_matrices | kp_fciqmc_procs | Subroutine | |
communicate_rdm_spawn_t | rdm_data_utils | Subroutine | |
communicate_rdm_spawn_t_wrapper | rdm_data_utils | Subroutine | |
communicate_read_walkers_buff | hdf5_popsfile | Function | |
communicate_threshold_based_SIs | adi_references | Subroutine | |
compare_states | analyse_wf_symmetry | Subroutine | |
complement_integer_int32 | sets_mod | Function | |
complement_integer_int64 | sets_mod | Function | Return A / B
Assume:
1. A and B are sorted.
The result will be sorted. |
ComposeAbelianSym | sym_mod | Function | |
composition_from_idx | gasci_supergroup_index | Function | Return the composition for a given composition index Read more… |
composition_idx | gasci_supergroup_index | Function | Return the composition index for a given composition. Read more… |
CompressSpawnedList | AnnihilationMod | Subroutine | |
CompressSpawnedList_simple | AnnihilationMod | Subroutine | |
compute_residual_norm | lanczos_general | Function | |
compute_ritz_vectors | lanczos_general | Subroutine | |
conjgt | basic_float_math | Interface | |
conjgt_complex_dp | basic_float_math | Function | |
conjgt_complex_sp | basic_float_math | Function | |
conjgt_real_dp | basic_float_math | Function | |
conjgt_real_sp | basic_float_math | Function | |
conjugate_rdm_ind | guga_rdm | Interface | |
conjugate_rdm_ind_scalar | guga_rdm | Function | |
conjugate_rdm_ind_vec | guga_rdm | Function | |
constrained_get_prob_1D | aliasSampling | Function | 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_2D | aliasSampling | Function | 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_3D | aliasSampling | Function | 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_getProb | aliasSampling | Function | 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_fast | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_1D_nI | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_2D_fast | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_2D_nI | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_3D_fast | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_3D_nI | aliasSampling | Subroutine | Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints |
constrained_sample_fast | aliasSampling | Subroutine | 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_nI | aliasSampling | Subroutine | 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_t | input_parser_mod | Function | Construct an AttachedFileReader_t Read more… |
construct_basisfn | SystemData | Function | |
construct_CDF_sampler_t | CDF_sampling_mod | Function | Construct a CDF sampler from given weights. Read more… |
construct_CDF_sampler_with_total_t | CDF_sampling_mod | Function | Construct a CDF sampler from given weights. Read more… |
construct_class_counts | GenRandSymExcitNUMod | Subroutine | |
construct_class_counts | symrandexcit3 | Subroutine | |
construct_CSF_Info_t | guga_bitRepOps | Function | |
construct_CumulGASSpec_t | gasci | Function | Constructor of CumulGASSpec_t |
construct_FlexibleGASSpec_t | gasci | Function | Constructor of FlexibleGASSpec_t |
construct_GAS_disc_ExcGenerator_t | gasci_disconnected | Function | |
construct_GAS_doubles_heat_bath_ExcGen_t | gasci_on_the_fly_heat_bath | Function | |
construct_GAS_heat_bath_ExcGenerator_t | gasci_on_the_fly_heat_bath | Function | |
construct_GAS_RandomFciDumpWriter_t | unit_test_helper_excitgen | Function | |
construct_GAS_singles_heat_bath_ExcGen_t | gasci_on_the_fly_heat_bath | Function | |
construct_gs_transform_matrix | kp_fciqmc_procs | Subroutine | |
construct_ijab_one | vasp_neci_interface | Subroutine | |
construct_LocalGASSpec_t | gasci | Function | Constructor of LocalGASSpec_t |
construct_ManagingFileReader_t | input_parser_mod | Function | Construct a ManagingFileReader_t Read more… |
construct_matrix_representation | analyse_wf_symmetry | Function | |
construct_RandomFciDumpWriter_t | unit_test_helper_excitgen | Function | |
construct_SuperGroupIndexer_t | gasci_supergroup_index | Function | |
constructBath | impurity_models | Subroutine | |
constructConnections | impurity_models | Subroutine | |
construction_from_array_SpinOrbIdx_t | orb_idx_mod | Function | |
constShiftFactorFunction | fcimc_pointed_fns | Function | |
cont_time_gen_excit | cont_time_rates | Subroutine | |
cont_time_gen_excit_full | cont_time_rates | Subroutine | |
contains | fortran_strings | Function | |
contains | fortran_strings | Function | |
contains_conf | gasci | Function | Query wether a determinant or CSF is contained in the GAS space. |
contains_ilut | gasci | Function | Query wether a determinant in bitmask format is contained in the GAS space. Read more… |
contract_1_rdm_ind | guga_bitRepOps | Function | |
contract_2_rdm_ind | guga_bitRepOps | Function | |
contract_molcas_1_rdm_index | guga_rdm | Function | |
contract_molcas_2_rdm_index | guga_rdm | Function | |
convert_guga_to_ni | guga_bitRepOps | Function | |
convert_ilut_toGUGA | guga_bitRepOps | Subroutine | |
convert_ilut_toNECI | guga_bitRepOps | Subroutine | |
copy_core_dets_to_spawnedparts | semi_stoch_procs | Subroutine | |
CopyAcrossUMAT | RotateOrbsMod | Subroutine | |
core_space_pos | semi_stoch_procs | Function | 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_weight | semi_stoch_procs | Function | Weight function for picking the most populated states. Trivial in
single run mode, but multiple options exist in mneci |
correct_hdiag_hphf | hdiag_from_excit | Subroutine | |
count_alpha_orbs_ij | guga_bitRepOps | Function | |
count_beta_orbs_ij | guga_bitRepOps | Function | |
count_char | fortran_strings | Function | @brief
Count the occurence of a character in a string. |
count_char | fortran_strings | Function | @brief
Count the occurence of a character in a string. |
count_conflicts | LMat_class | Subroutine | 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_orbs | double_occ_mod | Function | |
count_frozen_inds | LMat_freeze | Function | 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_currentDets | real_time_procs | Function | |
count_index | index_rhash | Subroutine | 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_orbs | DetBitOps | Function | |
count_open_orbs_ij | guga_bitRepOps | Function | |
count_orb_pairs | symrandexcit3 | Function | |
count_per_GAS | gasci | Function | Count the particles per GAS space. i.e. return the supergroup. |
count_set_bits | DetBitOps | Function | |
count_trial | trial_ht_procs | Subroutine | |
count_trial_this_proc | trial_ht_procs | Subroutine | |
count_value | shared_rhash | Subroutine | 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 |
CountBits | DetBitOps | Interface | |
CountBits_elemental | DetBitOps | Function | |
CountExcitations3 | SymExcit3 | Subroutine | |
CountExcitations4 | SymExcit4 | Subroutine | |
CPMDANTISYMINTEL | cpmdstub_mod | Subroutine | |
CPMDBASISINIT | cpmdinit_mod | Subroutine | |
CPMDGETOCC | cpmdstub_mod | Subroutine | |
CPMDINIT2INDINT | cpmdinit_mod | Subroutine | |
CPMDSYSTEMINIT | cpmdinit_mod | Subroutine | |
create_ab_list_hubbard | k_space_hubbard | Subroutine | |
create_ab_list_par_hubbard | k_space_hubbard | Subroutine | |
create_ab_list_ua | ueg_excit_gens | Subroutine | |
create_ab_list_ueg | ueg_excit_gens | Subroutine | |
create_all_dets | lattice_models_utils | Function | |
create_all_open_shell_dets | lattice_models_utils | Function | |
create_all_rdm_contribs | guga_rdm | Subroutine | |
create_all_spin_flips | unit_test_helpers | Function | |
create_avail_neighbors_list | real_space_hubbard | Subroutine | |
create_bc_list_hubbard | k_space_hubbard | Subroutine | |
create_crude_double | guga_crude_approx_mod | Subroutine | |
create_crude_guga_double | guga_crude_approx_mod | Subroutine | |
create_crude_guga_single | guga_crude_approx_mod | Subroutine | |
create_crude_single | guga_crude_approx_mod | Subroutine | |
create_cum_list_heisenberg | tJ_model | Subroutine | |
create_cum_list_rs_hubbard | real_space_hubbard | Subroutine | |
create_cum_list_rs_hubbard_transcorr_double | real_space_hubbard | Subroutine | |
create_cum_list_rs_hubbard_transcorr_single | real_space_hubbard | Subroutine | |
create_cum_list_tJ_model | tJ_model | Subroutine | |
create_diagonal_as_spawn | real_time_procs | Subroutine | |
create_diagonal_with_hashtable | verlet_aux | Subroutine | |
create_direct_ci_arrays | direct_ci | Subroutine | |
create_elec_map | pcpp_excitgen | Function | |
create_excit_det2 | symrandexcit3 | Subroutine | |
create_excitation | excitation_types | Function | Create an excitation from an excitation matrix and excitation level IC |
create_full_pool | tc_three_body_excitgen | Subroutine | |
create_ham_diag_direct_ci | direct_ci | Subroutine | |
create_hamiltonian_guga | guga_excitations | Function | |
create_hamiltonian_old | unit_test_helpers | Function | |
create_heisenberg_fock_space | lattice_models_utils | Function | |
create_heisenberg_fock_space_guga | lattice_models_utils | Function | |
create_hilbert_space | unit_test_helpers | Subroutine | |
create_hilbert_space_kspace | lattice_models_utils | Subroutine | |
create_hilbert_space_realspace | lattice_models_utils | Subroutine | |
create_init_excited_state | kp_fciqmc_init | Subroutine | |
create_initial_config | kp_fciqmc_init | Subroutine | |
create_lattice_hamil_ilut | unit_test_helpers | Function | |
create_lattice_hamil_nI | unit_test_helpers | Function | |
create_neel_state | lattice_models_utils | Function | |
create_neel_state_chain | lattice_models_utils | Function | |
create_one_spin_basis | lattice_models_utils | Function | |
create_overlap_pert_vec | kp_fciqmc_init | Subroutine | |
create_particle | fcimc_helper | Subroutine | |
create_particle_kp_estimates | kp_fciqmc_proj_est | Subroutine | |
create_particle_with_hash_table | fcimc_helper | Subroutine | |
create_perturbed_ground | real_time_procs | Subroutine | |
create_perturbed_ref | real_time_procs | Subroutine | |
create_rand_det_no_sym | hilbert_space_size | Subroutine | |
create_rand_heisenberg_det | hilbert_space_size | Subroutine | |
create_random_spin_orbs | guga_crude_approx_mod | Subroutine | |
create_sparse_ham_from_core | semi_stoch_procs | Subroutine | |
create_spin_dependent_hopping | unit_test_helpers | Function | |
create_spinfree_2rdm | rdm_finalising | Subroutine | |
create_sym_pool | tc_three_body_excitgen | Subroutine | 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_hashtables | trial_wf_gen | Subroutine | |
CreateDoubExcit | GenRandSymExcitNUMod | Subroutine | |
CreateDoubExcitBiased | GenRandSymExcitNUMod | Subroutine | |
CreateDoubExcitLattice | GenRandSymExcitNUMod | Subroutine | |
CreateExcitLattice | GenRandSymExcitNUMod | Subroutine | |
CreateInvBRR | UMatCache | Subroutine | |
CreateInvBRR2 | UMatCache | Subroutine | |
CreateRandomExcitLevDet | hilbert_space_size | Subroutine | |
CreateRandomExcitLevDetUnbias | hilbert_space_size | Subroutine | |
CreateSingleExcit | GenRandSymExcitNUMod | Subroutine | |
CreateSingleExcitBiased | GenRandSymExcitNUMod | Subroutine | |
createSingleStart | guga_excitations | Subroutine | |
CreateSpinInvBRR | fcimc_initialisation | Subroutine | |
createStochasticExcitation_double | guga_main | Subroutine | |
createStochasticExcitation_single | guga_main | Subroutine | |
createStochasticStart_single | guga_excitations | Subroutine | |
CSF_Info_t | guga_bitRepOps | Interface | |
csf_purify | guga_bitRepOps | Function | |
csf_to_sds_ilut | guga_excitations | Subroutine | |
csf_vector_to_sds | guga_excitations | Subroutine | |
cumsum | util_mod | Interface | |
cumsum_complex_dp | util_mod | Function | |
cumsum_complex_sp | util_mod | Function | |
cumsum_integer_int32 | util_mod | Function | |
cumsum_integer_int64 | util_mod | Function | |
cumsum_real_dp | util_mod | Function | |
cumsum_real_sp | util_mod | Function | |
Cumul_contains_supergroup | gasci | Function | Query wether a supergroup is contained in the GAS space. |
Cumul_get_possible_spaces | gasci | Function | |
Cumul_is_valid | gasci | Function | Check if the GAS specification is valid Read more… |
Cumul_write_to | gasci | Subroutine | Write a string representation of this GAS specification to iunit |
CumulGASSpec_t | gasci | Interface | |
custom_findloc | util_mod | Interface | |
custom_findloc_complex_dp | util_mod | Function | |
custom_findloc_complex_sp | util_mod | Function | |
custom_findloc_integer_int32 | util_mod | Function | 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_int64 | util_mod | Function | |
custom_findloc_logical_ | util_mod | Function | |
custom_findloc_real_dp | util_mod | Function | |
custom_findloc_real_sp | util_mod | Function | |
CYCLIC_REORDER | lineup_mod | Subroutine | |
d_inv | RPA_Mod | Subroutine | |
dampLMatel | LMat_aux | Subroutine | |
davidson_direct_ci_end | davidson_neci | Subroutine | |
davidson_direct_ci_init | davidson_neci | Function | |
dealloc | shared_rhash | Subroutine | Deallocate all arrays associated with this hash table object |
dealloc | core_space_util | Subroutine | |
dealloc | index_rhash | Subroutine | Deallocate all arrays associated with this hash table object |
dealloc_dense | LMat_class | Subroutine | Deallocate the 6-index integrals (dense) |
dealloc_en_pert_t | rdm_data_utils | Subroutine | |
dealloc_global_rdm_data | rdm_general | Subroutine | |
dealloc_one_rdm_t | rdm_data_utils | Subroutine | |
dealloc_rdm_estimates_t | rdm_estimators | Subroutine | |
dealloc_rdm_list_t | rdm_data_utils | Subroutine | |
dealloc_rdm_spawn_t | rdm_data_utils | Subroutine | |
dealloc_real_time_memory | real_time_init | Subroutine | |
dealloc_sparse | LMat_class | Subroutine | Deallocate memory used for the sparse storage of the 6-index integrals |
deallocate_adi_caches | adi_references | Subroutine | |
deallocate_caches | lattice_mod | Subroutine | |
deallocate_core_hashtable | sparse_arrays | Subroutine | |
deallocate_neighbors | lattice_mod | Subroutine | |
deallocate_sites | lattice_mod | Subroutine | |
deallocate_sparse_ham | core_space_util | Subroutine | |
deallocate_sparse_matrix_int | core_space_util | Subroutine | |
deallocate_spin_measurements | double_occ_mod | Subroutine | |
deallocate_trial_hashtable | sparse_arrays | Subroutine | |
DeallocateMem | RotateOrbsMod | Subroutine | |
DeallocateNatOrbs | NatOrbsMod | Subroutine | |
DeallocFCIMCMemPar | fcimc_initialisation | Subroutine | |
decide_num_to_spawn | fcimc_helper | Subroutine | |
decide_on_PCHB_options | pchb_excitgen | Function | |
decide_on_PCHB_options | gasci_pchb_main | Function | |
decode_bit_det | bit_reps | Interface | |
decode_bit_det_chunks | bit_reps | Subroutine | |
decode_bit_det_lists | bit_reps | Subroutine | |
decode_bit_det_spinsep | bit_reps | Subroutine | |
DecomposeAbelianSym | sym_mod | Subroutine | |
DECOMPOSEREP | sym_mod | Subroutine | |
defined | excitation_types | Interface | Return true if all sources and targets are not UNKNOWN. |
defined_Excite_0_t | excitation_types | Function | |
defined_Excite_1_t | excitation_types | Function | |
defined_Excite_2_t | excitation_types | Function | |
defined_Excite_3_t | excitation_types | Function | |
delete_file | unit_test_helper_excitgen | Subroutine | |
destroy_davidson_ss | davidson_semistoch | Subroutine | |
DestroyDavidsonCalc | davidson_neci | Subroutine | |
DestroyHamiltonianCalc | hamiltonian_linalg | Subroutine | |
DestroyLanczosCalc | lanczos_general | Subroutine | |
DestroyPropInts | OneEInts | Subroutine | |
DestroyTMat | OneEInts | Subroutine | |
DESTROYUMATCACHE | UMatCache | Subroutine | |
DestructExcitVecs | SymExcit4 | Subroutine | |
DestructSession | SymExcit4 | Subroutine | |
det | matrix_util | Function | |
det | matrix_util | Function | |
det_diagH | global_det_data | Function | |
det_int_arr_eq | util_mod | Function | |
det_int_arr_gt | util_mod | Function | |
det_offdiagH | global_det_data | Function | |
det_removed_fill_diag_rdm | rdm_filling | Subroutine | |
DetBitEQ | DetBitOps | Function | |
DetBitLT | DetBitOps | Function | |
DetBitZero | DetBitOps | Function | |
DetCalcInit | DetCalc | Subroutine | |
DetCleanup | Determinants | Subroutine | |
determ_proj_approx | semi_stoch_procs | Subroutine | |
determ_projection | semi_stoch_procs | Subroutine | |
determ_projection_kp_hamil | semi_stoch_procs | Subroutine | |
determ_projection_no_death | semi_stoch_procs | Subroutine | |
determine_optimal_time_step | lattice_mod | Function | |
DetermineDetNode | load_balance_calcnodes | Function | |
determineKMatSize | kMatProjE | Function | |
deterministic_annihilation | AnnihilationMod | Subroutine | |
DetFreezeBasis | Determinants | Subroutine | |
DETHAM | detham.F90 | Subroutine | |
DetInit | Determinants | Interface | |
DetPreFreezeInit | Determinants | Subroutine | |
DetPreFreezeInit_old | Determinants | Subroutine | |
DFCalcInvFitInts | readdf.F90 | Subroutine | |
DIAGFMAT | hfbasis_mod | Subroutine | |
diagH_after_exc | sltcnd_mod | Interface | Evaluate the energy of a new determinant quickly. Read more… |
diagH_after_exc_1_base | sltcnd_mod | Function | |
diagH_after_exc_2_base | sltcnd_mod | Function | |
diagH_after_exc_3_base | sltcnd_mod | Function | |
DiagNatOrbMat | NatOrbsMod | Subroutine | |
diagonalise_tridiagonal | lanczos_general | Subroutine | |
diagonalise_tridiagonal_non_hermitian | lanczos_general | Subroutine | |
diagonalize_core | semi_stoch_procs | Subroutine | |
diagonalize_core_non_hermitian | semi_stoch_procs | Subroutine | |
Diagonalizehij | RotateOrbsMod | Subroutine | |
DiagRDM | rdm_nat_orbs | Subroutine | |
DiagWalkerSubspace | fcimc_helper | Subroutine | |
DiDj_Found_FillRDM | rdm_filling | Subroutine | |
diffSpinPos | LMat_aux | Function | |
direct_lookup | shared_rhash | Subroutine | 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 |
DirectAnnihilation | AnnihilationMod | Subroutine | |
DirectAnnihilation_diag | real_time_procs | Subroutine | |
directElement | kMatProjE | Function | |
disjoint | sets_mod | Interface | Check if A and B are disjoint. |
disjoint_integer_int32 | sets_mod | Function | |
disjoint_integer_int64 | sets_mod | Function | |
dispersion_rel_chain_k | lattice_mod | Function | |
dispersion_rel_cube | lattice_mod | Function | |
dispersion_rel_not_implemented | lattice_mod | Function | |
dispersion_rel_ole | lattice_mod | Function | |
dispersion_rel_orb | lattice_mod | Function | |
dispersion_rel_rect | lattice_mod | Function | |
dispersion_rel_spin_orb | lattice_mod | Function | |
dispersion_rel_tilted | lattice_mod | Function | |
distribute_and_add_walkers | hdf5_popsfile | Subroutine | |
distribute_spawns_kp_estimates | kp_fciqmc_proj_est | Subroutine | |
div_int128 | util_mod | Function | |
div_int32 | util_mod | Function | |
div_int64 | util_mod | Function | |
do_allocation | gasci_singles_pc_weighted | Subroutine | |
do_direct_calculation | aliasSampling | Function | Evaluate if a normalization has to be calculated directly. Read more… |
DoDetCalc | DetCalc | Subroutine | |
DOSYMLIMDEGEN | sym_mod | Subroutine | |
dot_prod_chain | lattice_mod | Function | |
dot_prod_not_implemented | lattice_mod | Function | |
dot_prod_rect | lattice_mod | Function | |
dot_prod_tilted | lattice_mod | Function | |
Doub_Hist_SearchOccDets | rdm_explicit | Subroutine | |
Doub_SearchOccDets | rdm_explicit | Subroutine | |
doubles_search_guga | guga_rdm | Subroutine | |
doubleUpdate | guga_excitations | Subroutine | |
doubleUpdateStochastic | guga_excitations | Subroutine | |
draw_from_cum_list | gasci_util | Subroutine | @brief
Draw from a cumulative list. |
draw_PC_FastWeightedParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
draw_PC_FullyWeightedParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
draw_PC_WeightedParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
draw_UniformParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
drawing_from_keyword | gasci_singles_pc_weighted | Function | Parse a given keyword into the possible drawing schemes. |
dressedFactor | rdm_general | Function | |
dSFMT_init | dSFMT_interface | Subroutine | |
dSFMT_init | dSFMT_interface | Subroutine | |
dump_hel_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_hel_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int32_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int32_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int64_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int64_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_int_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_real_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_real_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_reset_hel_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_hel_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int32_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int32_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int64_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int64_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_int_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_real_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_real_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_token_1D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_reset_token_2D | growing_buffers | Subroutine | Dump the buffer to an allocatable array and reset the buffer. Read more… |
dump_token_1D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
dump_token_2D | growing_buffers | Subroutine | @brief
Dump the buffer to an allocatable array. Read more… |
DumpFCIDUMP | Integrals_neci | Subroutine | |
DumpUMatCache | UMatCache | Subroutine | |
dyn_defined | excitation_types | Function | |
dyn_excite | excitation_types | Function | |
dyn_ladder_op_exc | SD_spin_purification_mod | Function | Evaluates
Read more… |
dyn_nI_excite | excitation_types | Function | |
dyn_S2_expval_exc | SD_spin_purification_mod | Function | Evaluates
Read more… |
dyn_sltcnd_excit | sltcnd_mod | Function | @brief
Evaluate Matrix Element for different excitations
using the Slater-Condon rules. Read more… |
dyn_sltcnd_excit_old | sltcnd_mod | Function | |
dyn_sort_ci_coeff | sdt_amplitudes | Subroutine | |
dyn_write_ci_coeff | sdt_amplitudes | Subroutine | |
eig | matrix_util | Interface | |
eig | matrix_util | Interface | |
eig_cmplx | matrix_util | Subroutine | |
eig_cmplx | matrix_util | Subroutine | |
eig_real | matrix_util | Subroutine | |
eig_real | matrix_util | Subroutine | |
eig_sym | matrix_util | Subroutine | |
eig_sym | matrix_util | Subroutine | |
elementAccess | kMatProjE | Function | |
enable_adi | adi_references | Subroutine | |
encode_bit_rep | bit_reps | Subroutine | |
encode_det | bit_reps | Subroutine | |
encode_excit_info | guga_bitRepOps | Interface | |
encode_excit_info_indices | guga_bitRepOps | Interface | |
encode_excit_info_indices_scalar | guga_bitRepOps | Subroutine | |
encode_excit_info_indices_vec | guga_bitRepOps | Subroutine | |
encode_excit_info_obj | guga_bitRepOps | Function | |
encode_excit_info_scalar | guga_bitRepOps | Function | |
encode_excit_info_type | guga_bitRepOps | Subroutine | |
encode_excit_info_vec | guga_bitRepOps | Function | |
encode_excit_lvl_rdm | guga_bitRepOps | Subroutine | |
encode_excit_typ_rdm | guga_bitRepOps | Subroutine | |
encode_flags | bit_reps | Subroutine | |
encode_mask_virt | back_spawn | Subroutine | |
encode_matrix_element | guga_bitRepOps | Interface | |
encode_matrix_element_real | guga_bitRepOps | Subroutine | |
encode_parent | bit_reps | Subroutine | |
encode_part_sign | bit_reps | Subroutine | |
encode_rdm_ind | guga_bitRepOps | Subroutine | |
encode_sign | bit_reps | Subroutine | |
encode_sign_EN | rdm_data_utils | Subroutine | |
encode_sign_rdm | rdm_data_utils | Subroutine | |
encode_spawn_hdiag | bit_reps | Subroutine | |
encode_stochastic_rdm_ind | guga_bitRepOps | Subroutine | |
encode_stochastic_rdm_info | guga_bitRepOps | Subroutine | |
encode_stochastic_rdm_x0 | guga_bitRepOps | Subroutine | |
encode_stochastic_rdm_x1 | guga_bitRepOps | Subroutine | |
encode_string | direct_ci | Subroutine | |
EncodeBitDet | DetBitOps | Subroutine | |
EncodeBitDet_guga | guga_bitRepOps | Subroutine | |
end_exact_spectrum | exact_diag | Subroutine | |
end_exact_spectrum | exact_spectrum | Subroutine | |
end_ftlm | ftlm_neci | Subroutine | |
end_iter_stats | fcimc_helper | Subroutine | |
end_iteration_print_warn | fcimc_output | Subroutine | |
end_of_search_reached | tau_main | Function | |
end_of_search_reached | tau_main | Function | |
end_semistoch | semi_stoch_procs | Subroutine | |
end_spectral_lanczos | spectral_lanczos | Subroutine | |
end_timing | timing_neci | Subroutine | |
end_timing | timing_neci | Subroutine | |
end_trial_wf | trial_wf_gen | Subroutine | |
end_verlet_sweep | verlet_aux | Subroutine | |
endFx | guga_matrixElements | Function | |
endGx | guga_matrixElements | Function | |
endLx | guga_excitations | Function | |
ENDSYM | sym_mod | Subroutine | |
entry_size | gdata_io | Function | |
enumerate_sing_doub_kpnt | semi_stoch_gen | Subroutine | |
EnumExcitFromWeights | SymExcit2 | Subroutine | |
EnumExcitWeights | SymExcit2 | Subroutine | |
environment_report | environment_report.F90 | Subroutine | |
environment_report | environment_report.F90 | Subroutine | |
epsilon_kvec | lattice_mod | Interface | |
epsilon_kvec_orbital | lattice_mod | Function | |
epsilon_kvec_symmetry | lattice_mod | Function | |
epsilon_kvec_vector | lattice_mod | Function | |
eq_CSF_Info_t | guga_bitRepOps | Function | |
eq_EnumBase_t | util_mod | Function | |
eq_SpatOrbIdx_t | orb_idx_mod | Function | |
eq_SpinOrbIdx_t | orb_idx_mod | Function | |
eq_SpinProj_t_SpinProj_t | orb_idx_mod | Function | |
eq_Token_t | fortran_strings | Function | |
eq_Token_t | fortran_strings | Function | |
equalize_initial_phase | real_time_init | Subroutine | |
EquateDiagFock | RotateOrbsMod | Subroutine | |
erf_local | util_mod | Interface | |
erfc_local | util_mod | Interface | |
error_analysis | errors | Subroutine | |
error_function | util_mod | Function | |
error_function_c | util_mod | Function | |
euclidean_norm | hamiltonian_linalg | Interface | |
euclidean_norm_complex | hamiltonian_linalg | Function | |
euclidean_norm_real | hamiltonian_linalg | Function | |
euclidean_norm_square | hamiltonian_linalg | Interface | |
euclidean_norm_square_complex | hamiltonian_linalg | Function | |
euclidean_norm_square_real | hamiltonian_linalg | Function | |
eval_coherence | adi_references | Subroutine | |
evaluate_depending_keywords | ReadInput_neci | Subroutine | @brief
Certain keywords are optional and/or depend on others.
Evaluate this dependency here. |
exchange_contrib_ksym | k_space_hubbard | Function | |
exchange_contrib_kvec | k_space_hubbard | Function | |
exchElement | kMatProjE | Function | |
excitationIdentifier | guga_excitations | Interface | |
excitationIdentifier_double | guga_excitations | Function | |
excitationIdentifier_single | guga_excitations | Function | |
excite | excitation_types | Interface | Perform the excitation on a given determinant. Read more… |
Excite_1_t | excitation_types | Interface | Additional constructors for the excitation types from integers instead
of an integer array. Read more… |
Excite_2_t | excitation_types | Interface | Additional constructors for the excitation types from integers instead
of an integer array. Read more… |
Excite_3_t | excitation_types | Interface | Additional constructors for the excitation types from integers instead
of an integer array. Read more… |
excite_Ilut_t_Excite_0_t | excitation_types | Function | |
excite_Ilut_t_Excite_1_t | excitation_types | Function | |
excite_Ilut_t_Excite_2_t | excitation_types | Function | |
excite_Ilut_t_Excite_3_t | excitation_types | Function | |
excite_nI_Excite_0_t | excitation_types | Function | |
excite_nI_Excite_1_t | excitation_types | Function | |
excite_nI_Excite_2_t | excitation_types | Function | |
excite_nI_Excite_3_t | excitation_types | Function | |
excite_SpinOrbIdx_t_Excite_0_t | excitation_types | Function | |
excite_SpinOrbIdx_t_Excite_1_t | excitation_types | Function | |
excite_SpinOrbIdx_t_Excite_2_t | excitation_types | Function | |
excite_SpinOrbIdx_t_Excite_3_t | excitation_types | Function | |
exciteIlut | get_excit | Function | |
ExcitFromWeighting | SymExcit2 | Subroutine | |
EXCITWEIGHTING | SymExcit2 | Subroutine | |
expand_corespace_buf | real_time_procs | Subroutine | |
expCOScaleFunction | fcimc_pointed_fns | Function | |
expScaleFunction | fcimc_pointed_fns | Function | |
external_lMat_matel | LMat_mod | Function | |
extract_1_rdm_ind | guga_bitRepOps | Subroutine | |
extract_2_rdm_ind | guga_bitRepOps | Subroutine | |
extract_bit_rep | bit_reps | Subroutine | |
extract_bit_rep_avsign_no_rdm | rdm_general | Subroutine | |
extract_bit_rep_avsign_norm | rdm_general | Subroutine | |
extract_excit_info | guga_bitRepOps | Interface | |
extract_excit_info_index | guga_bitRepOps | Function | |
extract_excit_info_indices | guga_bitRepOps | Interface | |
extract_excit_info_indices_scalar | guga_bitRepOps | Subroutine | |
extract_excit_info_indices_vec | guga_bitRepOps | Subroutine | |
extract_excit_info_obj | guga_bitRepOps | Subroutine | |
extract_excit_info_scalar | guga_bitRepOps | Subroutine | |
extract_excit_info_type | guga_bitRepOps | Function | |
extract_excit_info_vector | guga_bitRepOps | Subroutine | |
extract_excit_lvl_rdm | guga_bitRepOps | Function | |
extract_excit_type_rdm | guga_bitRepOps | Function | |
extract_flags | bit_reps | Function | |
extract_h_element | guga_bitRepOps | Function | |
extract_matrix_element | guga_bitRepOps | Function | |
extract_molcas_1_rdm_index | guga_rdm | Subroutine | |
extract_molcas_2_rdm_index | guga_rdm | Subroutine | |
extract_part_sign | bit_reps | Function | |
extract_rdm_ind | guga_bitRepOps | Function | |
extract_run_sign | bit_reps | Function | |
extract_sign | bit_rep_data | Subroutine | |
extract_sign_EN | rdm_data_utils | Subroutine | |
extract_sign_rdm | rdm_data_utils | Subroutine | |
extract_spawn_hdiag | bit_reps | Function | |
extract_stochastic_rdm_ind | guga_bitRepOps | Function | |
extract_stochastic_rdm_info | guga_bitRepOps | Subroutine | |
extract_stochastic_rdm_x0 | guga_bitRepOps | Function | |
extract_stochastic_rdm_x1 | guga_bitRepOps | Function | |
extract_trial_ht_entry | trial_ht_procs | Subroutine | |
EXTRACTSYMLABELS | cpmdinit_mod | Subroutine | |
FCI_doubles_gen_all_excits | excitation_generators | Subroutine | |
FCI_singles_gen_all_excits | excitation_generators | Subroutine | |
FciMCPar | FciMCParMod | Subroutine | |
fill_adi_caches | adi_references | Subroutine | |
fill_array_close_open_fwrapper | dSFMT_interface | Interface | |
fill_array_close_open_fwrapper | dSFMT_interface | Interface | |
fill_bz_table | lattice_mod | Subroutine | |
fill_cc_amplitudes | cc_amplitudes | Subroutine | |
fill_csf_i | guga_bitRepOps | Subroutine | |
fill_diag_1rdm | rdm_filling | Subroutine | |
fill_diag_1rdm_guga | guga_rdm | Subroutine | |
Fill_ExplicitRDM_this_Iter | rdm_explicit | Subroutine | |
fill_frequency_histogram | tau_search_hist | Subroutine | |
fill_frequency_histogram | tau_search_hist | Subroutine | |
fill_frequency_histogram_4ind | tau_search_hist | Subroutine | |
fill_frequency_histogram_4ind | tau_search_hist | Subroutine | |
fill_frequency_histogram_sd | tau_search_hist | Subroutine | |
fill_frequency_histogram_sd | tau_search_hist | Subroutine | |
Fill_Hist_ExplicitRDM_this_Iter | rdm_explicit | Subroutine | |
fill_in_diag_helements | semi_stoch_procs | Subroutine | |
fill_in_hash_table | hash | Subroutine | |
fill_lu_table | lattice_mod | Subroutine | |
fill_molcas_rdms | guga_rdm | Subroutine | Populate the Molcas RDM arrays PSMAT/PAMAT/DMAT. |
fill_rdm_diag_currdet_norm | rdm_filling | Subroutine | |
fill_rdm_diag_wrapper | rdm_filling | Subroutine | |
fill_RDM_offdiag_deterministic | rdm_filling | Subroutine | |
fill_sings_1rdm | rdm_filling | Subroutine | |
fill_sings_1rdm_guga | guga_rdm | Subroutine | |
fill_sings_2rdm_guga | guga_rdm | Subroutine | |
fill_spawn_rdm_diag | rdm_filling | Subroutine | |
fill_spawn_rdm_diag_guga | guga_rdm | Subroutine | |
fill_spawn_rdm_singles | rdm_filling | Subroutine | |
Fill_Spin_Coupled_RDM | rdm_filling | Subroutine | |
FillCoeffT1 | NatOrbsMod | Subroutine | |
FillMP2VDM | NatOrbsMod | Subroutine | |
FillOneRDM | NatOrbsMod | Subroutine | |
FillUpCache | UMatCache | Subroutine | |
fin_ciCoeff | sdt_amplitudes | Subroutine | |
finalise_1e_rdm | rdm_finalising | Subroutine | |
finalise_rdms | rdm_finalising | Subroutine | |
finalize | gasci_discarding | Subroutine | |
finalize | gasci_singles_pc_weighted | Subroutine | |
finalize_AliasSampler_t | aliasSampling | Subroutine | |
finalize_AliasTable_t | aliasSampling | Subroutine | clear the memory used by the alias table |
finalize_double_occ_and_spin_diff | double_occ_mod | Subroutine | |
finalize_excitgen_test | unit_test_helper_excitgen | Subroutine | |
finalize_exz_gen_class | exc_gen_classes | Subroutine | |
finalize_guga_plugin | guga_plugin | Subroutine | |
finalize_GugaAliasSampler_t | guga_pchb_class | Subroutine | |
finalize_hel_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_hel_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_hist_tau_search | tau_search_hist | Subroutine | |
finalize_hist_tau_search | tau_search_hist | Subroutine | |
finalize_int32_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_int32_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_int64_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_int64_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_int_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_int_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_local_spin_measurement | local_spin | Subroutine | |
finalize_PC_WeightedParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
finalize_pchb_excitgen_guga | guga_pchb_excitgen | Subroutine | |
finalize_pcpp_excitgen | pcpp_excitgen | Subroutine | |
finalize_real_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_real_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_setup | shared_rhash | Subroutine | Dealloates temporary arrays used for initialisation |
finalize_setup | index_rhash | Subroutine | Dealloates temporary arrays used for initialisation |
finalize_tau | tau_main | Interface | |
finalize_tau | tau_main | Interface | |
finalize_tau_main | tau_main_impls | Subroutine | Reset the values |
finalize_tau_main | tau_main_impls | Subroutine | Reset the values |
finalize_tau_search_conventional | tau_search_conventional | Subroutine | |
finalize_tau_search_conventional | tau_search_conventional | Subroutine | |
finalize_token_1D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_token_2D | growing_buffers | Subroutine | @brief
Deallocate the resource. |
finalize_UniformParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
FinalizeNewOrbs | RotateOrbsMod | Subroutine | |
find_and_output_gs_eigv | kp_fciqmc_procs | Subroutine | |
find_and_output_lowdin_eigv | kp_fciqmc_procs | Subroutine | |
find_degeneracies | matrix_util | Subroutine | |
find_degeneracies | matrix_util | Subroutine | |
find_elec_in_ni | lattice_models_utils | Function | |
find_flip_cumul | gasci_supergroup_index | Subroutine | Find source and target to transfer particle Read more… |
find_flip_local | gasci_supergroup_index | Subroutine | Find source and target to transfer particle Read more… |
find_guga_excit_lvl | guga_bitRepOps | Function | |
find_guga_excit_lvl_to_doubles | guga_bitRepOps | Function | |
find_highest_sign_per_node | analyse_wf_symmetry | Subroutine | |
find_hist_coeff_explicit | hist | Subroutine | |
find_intersec | fast_determ_hamil | Subroutine | |
find_max_error | errors | Subroutine | |
find_minority_spin | lattice_models_utils | Function | |
find_nat_orb_occ_numbers | rdm_nat_orbs | Subroutine | |
find_next_comb | util_mod | Subroutine | |
find_open_shell_indices | unit_test_helpers | Function | |
find_periodic_neighbors_ole | lattice_mod | Function | |
find_ras_size | ras | Subroutine | |
find_states_in_list | analyse_wf_symmetry | Subroutine | |
find_switches | guga_bitRepOps | Interface | |
find_switches_ilut | guga_bitRepOps | Subroutine | |
find_switches_stepvector | guga_bitRepOps | Subroutine | |
find_tau_from_refdet_conn | tau_main | Interface | |
find_tau_from_refdet_conn | tau_main | Interface | |
findAlphaBetaOrbs | sdt_amplitudes | Function | |
FindandUsetheForce | RotateOrbsMod | Subroutine | |
FindBitExcitLevel | DetBitOps | Function | |
FindBitExcitLevel_hphf | DetBitOps | Function | |
FindDetSpinSym | HPHFRandExcitMod | Subroutine | |
FindDoubleProb | GenRandSymExcitNUMod | Subroutine | |
FindExcitBitDet | DetBitOps | Subroutine | |
FindExcitBitDetSym | HPHFRandExcitMod | Subroutine | |
FindExcitDet | excit_mod | Subroutine | |
findFirstSwitch | guga_bitRepOps | Function | |
FindHighPopDet | fcimc_helper | Subroutine | |
findLastSwitch | guga_bitRepOps | Function | |
FindNatOrbitals | RotateOrbsMod | Subroutine | |
FindNatOrbs | NatOrbsMod | Subroutine | |
FindNewDet | SymExcit4 | Subroutine | |
FindNewOrbs | RotateOrbsMod | Subroutine | |
FindNewSingDet | SymExcit3 | Subroutine | |
FindNumForbiddenOrbs | GenRandSymExcitNUMod | Subroutine | |
FindNumForbiddenOrbsNoSym | GenRandSymExcitNUMod | Subroutine | |
FindPopsfileVersion | PopsfileMod | Function | |
FindResidualParticle | AnnihilationMod | Subroutine | |
FindResidualParticle_simple | AnnihilationMod | Subroutine | |
FindSpatialBitExcitLevel | DetBitOps | Function | |
FindSymLabel | sym_mod | Function | |
FindSymMCSizeExcitLevel | hilbert_space_size | Subroutine | |
FindSymMCSizeofSpace | hilbert_space_size | Subroutine | |
FindSymProd | sym_mod | Subroutine | |
FindSymSizeofSpace | hilbert_space_size | Subroutine | |
FindSymSizeofTruncSpace | hilbert_space_size | Subroutine | |
FindTheForce | RotateOrbsMod | Subroutine | |
FindWalkerHash | hash | Function | |
first_real_time_spawn | real_time | Subroutine | |
first_run | core_space_util | Function | |
fix_trial_overlap | fcimc_iter_utils | Subroutine | |
fixed_number_SI_generation | adi_references | Subroutine | |
Flexible_contains_supergroup | gasci | Function | Query wether a supergroup is contained in the GAS space. |
Flexible_get_possible_spaces | gasci | Function | |
Flexible_is_valid | gasci | Function | Check if the GAS specification is valid Read more… |
Flexible_N_particle | gasci | Function | |
Flexible_write_to | gasci | Subroutine | |
FlexibleGASSpec_t | gasci | Interface | |
FlipSign | fcimc_helper | Subroutine | |
flush_freeze_buffers | LMat_freeze | Subroutine | 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_Schwarz | rdm_finalising | Subroutine | |
forced_mixed_start | guga_excitations | Subroutine | |
free_davidson_ss | davidson_semistoch | Subroutine | |
free_ref | unit_test_helper_excitgen | Subroutine | |
FreeDavidsonCalc | davidson_neci | Subroutine | |
freeKMat | kMatProjE | Subroutine | |
FreeLanczosCalc | lanczos_general | Subroutine | |
freeLMat | LMat_mod | Subroutine | |
freeLMatFactors | LMat_calc | Subroutine | |
freeMemory | kMatProjE | Subroutine | |
freeze_lmat | LMat_freeze | Subroutine | Checks if the entry is neglected due to frozen orbitals being included and absorbs entries
into the lower order matrix elements if required |
FREEZESYMLABELS | sym_mod | Subroutine | |
FreezeUMAT2D | UMatCache | Subroutine | |
FreezeUMatCache | UMatCache | Subroutine | |
FreezeUMatCacheInt | UMatCache | Subroutine | |
from_ilut_SpinOrbIdx_t | orb_idx_mod | Function | |
from_integer_Excite_1_t | excitation_types | Function | |
from_integer_Excite_2_t | excitation_types | Function | |
from_integer_Excite_3_t | excitation_types | Function | |
from_keyword | gasci_pchb_doubles_select_particles | Function | Parse a given keyword into the possible particle selection schemes |
frozen_diagonal_entry | LMat_freeze | Subroutine | 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_entry | LMat_freeze | Function | 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_entry | LMat_freeze | Function | 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_wrapper | lanczos_wrapper | Subroutine | |
FullShake | RotateOrbsMod | Subroutine | |
fullStop_00 | guga_data | Subroutine | |
fullStop_11 | guga_data | Subroutine | |
fullStop_12 | guga_data | Subroutine | |
fullStop_22 | guga_data | Subroutine | |
fullStop_33 | guga_data | Subroutine | |
funA | guga_data | Function | |
funA_0_1 | guga_data | Function | |
funA_0_1_overR2 | guga_data | Function | |
funA_0_2overR2 | guga_data | Function | |
funA_1_0 | guga_data | Function | |
funA_1_0_overR2 | guga_data | Function | |
funA_1_2 | guga_data | Function | |
funA_1_2overR2 | guga_data | Function | |
funA_2_0_overR2 | guga_data | Function | |
funA_2_1 | guga_data | Function | |
funA_2_1_overR2 | guga_data | Function | |
funA_3_1_overR2 | guga_data | Function | |
funA_3_2 | guga_data | Function | |
funA_3_2overR2 | guga_data | Function | |
funA_m1_0 | guga_data | Function | |
funA_m1_0_overR2 | guga_data | Function | |
funA_m1_1_overR2 | guga_data | Function | |
funB | guga_data | Function | |
funB_0_1 | guga_data | Function | |
funB_1_2 | guga_data | Function | |
funB_2_3 | guga_data | Function | |
funB_m1_0 | guga_data | Function | |
funBplus0 | guga_data | Function | |
funBplus1 | guga_data | Function | |
funC | guga_data | Function | |
funC_0 | guga_data | Function | |
funC_1 | guga_data | Function | |
funC_2 | guga_data | Function | |
functionA | guga_matrixElements | Function | |
funD | guga_data | Function | |
funD_0 | guga_data | Function | |
funD_1 | guga_data | Function | |
funD_2 | guga_data | Function | |
funD_m1 | guga_data | Function | |
funMinus1 | guga_data | Function | |
funOverB | guga_data | Function | |
funOverB_0 | guga_data | Function | |
funOverB_1 | guga_data | Function | |
funOverRoot2 | guga_data | Function | |
funPlus1 | guga_data | Function | |
funSqrt2 | guga_data | Function | |
funTwo | guga_data | Function | |
funZero | guga_data | Function | |
fuseIndex | util_mod | Interface | |
fuseIndex_int32 | util_mod | Function | |
fuseIndex_int64 | util_mod | Function | |
g | gasci_singles_pc_weighted | Function | |
GAS_disc_ExcGenerator_t | gasci_disconnected | Interface | |
GAS_disc_finalize | gasci_disconnected | Subroutine | |
GAS_disc_gen_all_excits | gasci_disconnected | Subroutine | |
GAS_disc_gen_exc | gasci_disconnected | Subroutine | |
GAS_disc_get_pgen | gasci_disconnected | Function | |
GAS_doubles_do_nothing | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_doubles_gen_all_excits | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_doubles_gen_exc | gasci_on_the_fly_heat_bath | Subroutine | @brief
Generate a single excitation under GAS constraints. |
GAS_doubles_get_pgen | gasci_on_the_fly_heat_bath | Function | |
GAS_doubles_heat_bath_ExcGenerator_t | gasci_on_the_fly_heat_bath | Interface | |
GAS_doubles_PCHB_compute_samplers | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | computes and stores values for the alias sampling table
n_supergroup * number_of_fused_indices * 3 * (bytes_per_sampler) |
GAS_doubles_PCHB_compute_samplers | gasci_pchb_doubles_spatorb_fastweighted | Subroutine | computes and stores values for the alias sampling table
n_supergroup * number_of_fused_indices * 3 * (bytes_per_sampler) |
GAS_doubles_PCHB_finalize | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | Finalize everything |
GAS_doubles_PCHB_finalize | gasci_pchb_doubles_spatorb_fastweighted | Subroutine | @brief
Deallocate the sampler and the mapping ab -> (a,b) |
GAS_doubles_PCHB_gen_all_excits | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | |
GAS_doubles_PCHB_gen_all_excits | gasci_pchb_doubles_spatorb_fastweighted | Subroutine | |
GAS_doubles_PCHB_gen_exc | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | 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_exc | gasci_pchb_doubles_spatorb_fastweighted | Subroutine | @brief
Given the initial determinant (both as nI and ilut), create a random double
excitation using the hamiltonian matrix elements as weights Read more… |
GAS_doubles_PCHB_get_pgen | gasci_pchb_doubles_spinorb_fullyweighted | Function | @brief
Calculate the probability of drawing a given double excitation ex Read more… |
GAS_doubles_PCHB_get_pgen | gasci_pchb_doubles_spatorb_fastweighted | Function | @brief
Calculate the probability of drawing a given double excitation ex Read more… |
GAS_doubles_PCHB_init | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | @brief
Initialize the pchb excitation generator Read more… |
GAS_doubles_PCHB_init | gasci_pchb_doubles_spatorb_fastweighted | Subroutine | @brief
Initialize the pchb excitation generator Read more… |
GAS_doubles_PCHB_spinorb_compute_samplers | gasci_pchb_doubles_spinorb_fastweighted | Subroutine | computes and stores values for the alias (spin-independent) sampling table |
GAS_doubles_PCHB_spinorb_finalize | gasci_pchb_doubles_spinorb_fastweighted | Subroutine | deallocates the sampler and mapper |
GAS_doubles_PCHB_spinorb_gen_all_excits | gasci_pchb_doubles_spinorb_fastweighted | Subroutine | |
GAS_doubles_PCHB_spinorb_gen_exc | gasci_pchb_doubles_spinorb_fastweighted | Subroutine | 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_pgen | gasci_pchb_doubles_spinorb_fastweighted | Function | calculates the probability of drawing a given double excitation
parametrised by the excitation matrix ex |
GAS_doubles_PCHB_spinorb_init | gasci_pchb_doubles_spinorb_fastweighted | Subroutine | initalises the spinorb-resolved PCHB doubles excitation generator Read more… |
GAS_doubles_possible_holes | gasci_on_the_fly_heat_bath | Function | |
GAS_heat_bath_ExcGenerator_t | gasci_on_the_fly_heat_bath | Interface | |
GAS_heat_bath_finalize | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_heat_bath_gen_all_excits | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_heat_bath_gen_exc | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_heat_bath_get_pgen | gasci_on_the_fly_heat_bath | Function | |
GAS_PCHB_init | gasci_pchb_main | Subroutine | Initialize the PCHB excitation generator. |
GAS_singles_do_nothing | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_singles_gen_all_excits | gasci_on_the_fly_heat_bath | Subroutine | |
GAS_singles_gen_exc | gasci_on_the_fly_heat_bath | Subroutine | @brief
Generate a single excitation under GAS constraints. |
GAS_singles_get_pgen | gasci_on_the_fly_heat_bath | Function | |
GAS_singles_heat_bath_ExcGen_t | gasci_on_the_fly_heat_bath | Interface | |
GAS_singles_possible_holes | gasci_on_the_fly_heat_bath | Function | |
GAS_singles_uniform_finalize | gasci_singles_main | Subroutine | |
GAS_singles_uniform_gen_all_excits | gasci_singles_main | Subroutine | |
GAS_singles_uniform_gen_exc | gasci_singles_main | Subroutine | @brief
This is the uniform singles excitation generator which uses precomputed indices
to generate only GAS allowed excitations. |
GAS_singles_uniform_get_pgen | gasci_singles_main | Function | |
GAS_singles_uniform_init | gasci_singles_main | Subroutine | |
GAS_singles_uniform_possible_holes | gasci_singles_main | Function | @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_block | LMat_class | Subroutine | 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_sum | util_mod | Function | @brief
Calculate 1 + … + n |
gen_a_orb_cum_list | excit_gen_5 | Subroutine | |
gen_a_orb_cum_list_guga_mol | guga_excitations | Subroutine | |
gen_ab_cum_list_1_1 | guga_excitations | Subroutine | |
gen_ab_cum_list_3 | guga_excitations | Subroutine | |
gen_ab_cum_list_3_3 | guga_excitations | Subroutine | |
gen_ab_cum_list_ueg | guga_excitations | Subroutine | |
gen_all_doubles_k_space | lattice_models_utils | Subroutine | |
gen_all_doubles_rs_hub_hop_transcorr | lattice_models_utils | Subroutine | |
gen_all_excits | SymExcit3 | Subroutine | @brief
Return all configurations that are connected to nI
as array of iluts (det_list(0:niftot, n_excits)). |
gen_all_excits | gasci_discarding | Subroutine | |
gen_all_excits | gasci_util | Subroutine | @brief
Get all excitated determinants from
det_I that are allowed under GAS constraints. Read more… |
gen_all_excits_k_space_hubbard | lattice_models_utils | Subroutine | |
gen_all_excits_PC_Weighted_t | gasci_singles_pc_weighted | Subroutine | |
gen_all_excits_r_space_hubbard | lattice_models_utils | Subroutine | |
gen_all_excits_sd | excitation_generators | Subroutine | |
gen_all_singles_rs_hub | lattice_models_utils | Subroutine | |
gen_all_singles_rs_hub_default | lattice_models_utils | Subroutine | |
gen_all_singles_rs_hub_hop_transcorr | lattice_models_utils | Subroutine | |
gen_all_triples_k_space | lattice_models_utils | Subroutine | |
GEN_CK_FFT | init_coul_mod | Subroutine | |
GEN_CK_FFT2D | init_coul2D_mod | Subroutine | |
GEN_COUL | gen_coul_mod | Subroutine | |
gen_coul_hubnpbc | gen_coul_ueg_mod | Subroutine | |
gen_crude_guga_single_1 | guga_crude_approx_mod | Subroutine | |
gen_crude_guga_single_2 | guga_crude_approx_mod | Subroutine | |
gen_crude_guga_single_3 | guga_crude_approx_mod | Subroutine | |
gen_cum_list_guga_single_1 | guga_excitations | Subroutine | |
gen_cum_list_guga_single_2 | guga_excitations | Subroutine | |
gen_cum_list_guga_single_3 | guga_excitations | Subroutine | |
gen_cum_list_real_hub_1 | guga_excitations | Subroutine | |
gen_cum_list_real_hub_2 | guga_excitations | Subroutine | |
gen_cum_list_real_hub_3 | guga_excitations | Subroutine | |
gen_double | symrandexcit_Ex_mag | Function | |
gen_double | symrandexcit3 | Function | |
gen_double_4ind_ex | excit_gens_int_weighted | Subroutine | |
gen_double_4ind_ex2 | excit_gen_5 | Subroutine | |
gen_double_4ind_rev | excit_gens_int_weighted | Subroutine | |
gen_double_back_spawn | back_spawn_excit_gen | Subroutine | |
gen_double_back_spawn_hubbard | back_spawn_excit_gen | Subroutine | |
gen_double_back_spawn_ueg | back_spawn_excit_gen | Subroutine | |
gen_double_back_spawn_ueg_new | back_spawn_excit_gen | Subroutine | |
gen_double_excit_rs_hub_transcorr | real_space_hubbard | Subroutine | |
gen_double_ueg | ueg_excit_gens | Subroutine | |
gen_exc | gasci_discarding | Subroutine | This GAS excitation generator just uses a FCI excitation generator
and discards excitations which are not in the GAS space. |
gen_exc_djs_guga | guga_rdm | Subroutine | |
gen_exc_sd | excitation_generators | Subroutine | @brief
The excitation generator subroutine for singles and doubles |
gen_excit_4ind_reverse | excit_gens_int_weighted | Subroutine | |
gen_excit_4ind_weighted | excit_gens_int_weighted | Subroutine | |
gen_excit_4ind_weighted2 | excit_gen_5 | Subroutine | An API interfacing function for generate_excitation to the rest of NECI: Read more… |
gen_excit_back_spawn | back_spawn_excit_gen | Subroutine | |
gen_excit_back_spawn_hubbard | back_spawn_excit_gen | Subroutine | |
gen_excit_back_spawn_ueg | back_spawn_excit_gen | Subroutine | |
gen_excit_back_spawn_ueg_new | back_spawn_excit_gen | Subroutine | |
gen_excit_heisenberg_model | tJ_model | Subroutine | |
gen_excit_hel_local | excit_gens_int_weighted | Subroutine | |
gen_excit_hel_weighted | excit_gens_int_weighted | Subroutine | |
gen_excit_impurity_model | impurity_models | Subroutine | |
gen_excit_k_space_hub | k_space_hubbard | Subroutine | An API interfacing function for generate_excitation to the rest of NECI: Read more… |
gen_excit_k_space_hub_transcorr | k_space_hubbard | Subroutine | |
gen_excit_k_space_hub_transcorr_test | k_space_hubbard | Subroutine | |
gen_excit_mixed_k_space_hub_transcorr | k_space_hubbard | Subroutine | |
gen_excit_mol_tc | tc_three_body_excitgen | Subroutine | |
gen_excit_rs_hubbard | real_space_hubbard | Subroutine | An API interfacing function for generate_excitation to the rest of NECI: Read more… |
gen_excit_rs_hubbard_spin_dependent_transcorr | real_space_hubbard | Subroutine | |
gen_excit_rs_hubbard_transcorr | real_space_hubbard | Subroutine | |
gen_excit_rs_hubbard_transcorr_hole_focus | real_space_hubbard | Subroutine | |
gen_excit_rs_hubbard_transcorr_uniform | real_space_hubbard | Subroutine | |
gen_excit_tJ_model | tJ_model | Subroutine | |
gen_excit_uniform_k_space_hub | k_space_hubbard | Subroutine | |
gen_excit_uniform_k_space_hub_test | k_space_hubbard | Subroutine | |
gen_excit_uniform_k_space_hub_transcorr | k_space_hubbard | Subroutine | |
gen_excits | SymExcit3 | Subroutine | @brief
Return all configurations that are connected to nI as
array of iluts (det_list(0:niftot, n_excits)). Read more… |
gen_guga_heisenberg_cum_list | tJ_model | Subroutine | |
gen_guga_tJ_cum_list | tJ_model | Subroutine | |
Gen_Hist_ExcDjs | rdm_explicit | Subroutine | |
gen_hphf_excit | HPHFRandExcitMod | Subroutine | We cannot guarentee that the pGens are going to be the same - in fact, generally, they wont be. |
gen_init_vec_ftlm | ftlm_neci | Subroutine | |
gen_next_single_ex | direct_ci | Subroutine | |
gen_parallel_double_hubbard | k_space_hubbard | Subroutine | |
gen_rand_excit | GenRandSymExcitNUMod | Subroutine | |
gen_rand_excit3 | symrandexcit3 | Subroutine | |
gen_rand_excit_Ex_mag | symrandexcit_Ex_mag | Subroutine | |
gen_rand_excit_pcpp | pcpp_excitgen | Subroutine | |
gen_single | symrandexcit_Ex_mag | Function | |
gen_single | symrandexcit3 | Function | |
gen_single_4ind_ex | excit_gens_int_weighted | Subroutine | |
gen_single_back_spawn | back_spawn_excit_gen | Subroutine | |
gen_triple_hubbard | k_space_hubbard | Subroutine | |
gen_ueg_excit | ueg_excit_gens | Subroutine | |
GEN_Umat_TC | gen_coul_ueg_mod | Subroutine | !!!!!! generate UMAT_TC2, the Fourier transformation of (D u)^2 |
GEN_Umat_TC_Contact | gen_coul_ueg_mod | Subroutine | |
gen_uniform_double_anti | k_space_hubbard | Subroutine | |
gen_uniform_double_para | k_space_hubbard | Subroutine | |
gen_uniform_triple | k_space_hubbard | Subroutine | |
GEN_ZIA | init_coul_mod | Subroutine | |
GenActiveBasis | Determinants_impls | Subroutine | |
GENALLSymStatePairs | sym_mod | Subroutine | |
GENCPMDSYMREPS | cpmdinit_mod | Subroutine | |
GENDMAT | hfbasis_mod | Subroutine | |
GenDoubleExcit | SymExcit3 | Subroutine | |
general_product | lattice_models_utils | Function | |
generate_all_conn_space | semi_stoch_gen | Subroutine | |
generate_cas | semi_stoch_gen | Subroutine | |
generate_connected_space | enumerate_excitations | Subroutine | |
generate_connected_space_kpnt | enumerate_excitations | Subroutine | |
generate_connected_space_normal | enumerate_excitations | Subroutine | |
generate_connected_space_vector | trial_wf_gen | Subroutine | |
generate_connection_kpnt | enumerate_excitations | Subroutine | |
generate_connection_normal | enumerate_excitations | Subroutine | |
generate_core_connections | semi_stoch_procs | Subroutine | |
generate_double_pcpp | pcpp_excitgen | Subroutine | |
generate_entire_ras_space | ras | Subroutine | |
generate_excitation_guga | guga_main | Subroutine | An API interfacing function for generate_excitation to the rest of NECI: Read more… |
generate_fci_core | semi_stoch_gen | Subroutine | |
generate_first_full_string | ras | Subroutine | |
generate_first_subspace_string | ras | Subroutine | |
generate_fval_energy_hist | fcimc_output | Subroutine | 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_hist | fcimc_output | Subroutine | 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_excitation | impurity_models | Subroutine | |
generate_imp_single_excitation | impurity_models | Subroutine | |
generate_init_config_basic | kp_fciqmc_init | Subroutine | |
generate_init_config_this_proc | kp_fciqmc_init | Subroutine | |
generate_initiator_space | initiator_space_procs | Subroutine | |
generate_next_string | ras | Subroutine | |
generate_nGAS_double | gasci_disconnected | Subroutine | |
generate_nGAS_single | gasci_disconnected | Subroutine | |
generate_optimised_space | semi_stoch_gen | Subroutine | |
generate_random_integrals | unit_test_helper_excitgen | Subroutine | |
generate_ras | semi_stoch_gen | Subroutine | |
generate_ref_space | adi_references | Subroutine | |
generate_sing_doub_determinants | semi_stoch_gen | Subroutine | |
generate_sing_doub_guga | semi_stoch_gen | Subroutine | |
generate_single_pcpp | pcpp_excitgen | Subroutine | |
generate_space | semi_stoch_gen | Subroutine | |
generate_space_from_file | semi_stoch_gen | Subroutine | |
generate_space_most_populated | semi_stoch_gen | Subroutine | |
generate_spawn_buf | verlet_aux | Subroutine | |
generate_trip_determinants | semi_stoch_gen | Subroutine | |
generate_triple_excit | tc_three_body_excitgen | Subroutine | |
generate_uniform_integrals | unit_test_helper_excitgen | Subroutine | |
generate_using_mp1_criterion | semi_stoch_gen | Subroutine | |
generator_sign | guga_rdm | Function | |
GenExcDjs | rdm_explicit | Subroutine | |
GENEXCIT | excit_mod | Subroutine | |
GENEXCIT_R | excit_mod | Subroutine | |
GenExcitations3 | SymExcit3 | Subroutine | |
GenExcitations4 | SymExcit4 | Interface | |
GenExcitations4_compat_non_initd | SymExcit4 | Subroutine | |
GenExcitations4_initd | SymExcit4 | Subroutine | |
GenExcitations4_non_initd | SymExcit4 | Subroutine | |
genexcitprob | neci_intfce | Interface | |
GenExcitProb2 | symexcit.F90 | Subroutine | |
GenExcitProbInternal | SymExcit2 | Subroutine | |
GENFDET | Determinants | Subroutine | |
GENFMAT | hfbasis_mod | Subroutine | |
GENHFGUESS | hfbasis_mod | Subroutine | |
GenHubMomIrrepsSymTable | hubbard_mod | Subroutine | |
GENHUBSYMREPS | hubbard_mod | Subroutine | |
GENIRREPS | sym_mod | Subroutine | |
GenKPtIrreps | sym_mod | Subroutine | |
GENMOLPSYMREPS | sym_mod | Subroutine | |
GENMOLPSYMTABLE | sym_mod | Subroutine | |
GENNEXTSYM | sym_mod | Subroutine | |
genrand_real2_dSFMT | dSFMT_interface | Function | |
genrand_real2_dSFMT | dSFMT_interface | Function | |
GenSingleExcit | SymExcit3 | Subroutine | |
GENSYMDETS_R | gndts_blk_mod | Subroutine | |
GENSYMDETSS | gndts_blk_mod | Subroutine | |
GENSYMDETSSD_R | gndts_blk_mod | Subroutine | |
GENSYMEXCITIT2Par | symexcit.F90 | Subroutine | |
gensymexcitit2par_worker | SymExcit2 | Subroutine | 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) |
GENSYMEXCITIT3Par | symexcit.F90 | Subroutine | |
gensymexcitit3par | neci_intfce | Interface | |
GenSymPairs | sym_mod | Subroutine | |
GENSYMREPS | sym_mod | Subroutine | |
GENSymStatePairs | sym_mod | Subroutine | |
GENSYMTABLE | sym_mod | Subroutine | |
Get2vWeightEnergy | Parallel_Calc | Subroutine | |
get_1_body_contrib_spin_transcorr | real_space_hubbard | Function | |
get_2_body_contrib_transcorr_hop | real_space_hubbard | Function | |
get_2_body_diag_transcorr | k_space_hubbard | Function | |
get_2el | sltcnd_mod | Function | Return the two-electron integral. |
get_3_body_diag_transcorr | k_space_hubbard | Function | |
get_3_body_helement_ks_hub | k_space_hubbard | Function | |
get_3body_sign | k_space_hubbard | Function | |
get_abelian_sym | ras | Function | |
get_acc_spawns | global_det_data | Function | |
get_address | ras | Function | |
get_all_spawn_pops | global_det_data | Function | |
get_allowed_composition_indices | gasci_supergroup_index | Function | |
get_alpha_supergroups | gasci_util | Function | Return the possible supergroups/distributions for alpha electrons. Read more… |
get_amp_ind | cc_amplitudes | Function | |
get_av_sgn_tot | global_det_data | Interface | |
get_av_sgn_tot_all | global_det_data | Function | |
get_av_sgn_tot_sgl | global_det_data | Function | |
get_available_doubles | gasci_util | Function | @brief
Get all double excitated determinants from det_I that are allowed under GAS constraints. |
get_available_singles | gasci_util | Function | @brief
Get all single excitated determinants from det_I that are allowed under GAS constraints. |
get_BasisFn | SystemData | Interface | |
get_bath | lattice_mod | Function | |
get_bit_excitation | excitation_types | Subroutine | Create canonical excitation from ilutI to ilutJ
where the excitation level is already known. |
get_bit_excitmat | DetBitOps | Subroutine | |
get_capacity_hel_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_hel_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int32_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int32_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int64_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int64_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_int_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_real_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_real_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_token_1D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_capacity_token_2D | growing_buffers | Function | @brief
Returns the capacity of the buffer along the last dimension. Read more… |
get_cmax_all | gasci | Function | Returns the maximum particle number for all GAS spaces. |
get_cmax_i | gasci | Function | Returns the maximum particle number for a given GAS space. |
get_cmin_all | gasci | Function | Returns the minimum particle number for all GAS spaces. |
get_cmin_i | gasci | Function | Returns the minimum particle number for a given GAS space. |
get_compositions | gasci_supergroup_index | Function | Get the ordered compositions of n into k summands. Read more… |
get_con_amp_trial_space | searching | Subroutine | |
get_contact_umat_el | gen_coul_ueg_mod | Function | |
get_contact_umat_el_3b_sap | gen_coul_ueg_mod | Function | |
get_contact_umat_el_3b_sp | gen_coul_ueg_mod | Function | |
get_core_run | core_space_util | Function | |
get_corespace_from_buf | real_time_procs | Subroutine | |
get_cumulative_list | gasci_util | Interface | |
get_cumulative_list | gasci_disconnected | Interface | |
get_cumulative_list_Excite_1_t | gasci_util | Function | @brief
Build up a cumulative list of matrix elements. Read more… |
get_cumulative_list_Excite_1_t | gasci_disconnected | Function | |
get_cumulative_list_Excite_2_t | gasci_util | Function | @brief
Build up a cumulative list of matrix elements. Read more… |
get_cumulative_list_Excite_2_t | gasci_disconnected | Function | |
get_current_alpha_from_cache | real_time_procs | Subroutine | |
get_current_line | input_parser_mod | Function | Return the current line (if defined) Read more… |
get_det_block | load_balance_calcnodes | Function | |
get_det_ms | lanczos_general | Function | |
get_determinant | global_det_data | Function | |
get_diag_helemen_rs_hub | real_space_hubbard | Function | |
get_diag_helemen_rs_hub_transcorr_hop | real_space_hubbard | Function | |
get_diag_helemen_rs_hub_transcorr_spin | real_space_hubbard | Function | |
get_diag_helement_heisenberg | tJ_model | Function | |
get_diag_helement_k_sp_hub | k_space_hubbard | Function | |
get_diagonal_matel | matel_getter | Function | |
get_double_helem_rs_hub_transcorr | real_space_hubbard | Function | |
get_double_occupancy | double_occ_mod | Function | |
get_elem_dense | LMat_class | Function | 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_sparse | LMat_class | Function | 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_spawns | replica_estimates | Subroutine | |
get_ests_from_spawns_simple | replica_estimates | Subroutine | |
get_ex | cc_amplitudes | Function | |
get_exact_spectrum | exact_spectrum | Subroutine | |
get_excit_details | direct_ci | Subroutine | |
get_excit_level_from_excitInfo | guga_excitations | Function | |
get_excitation | excitation_types | Interface | |
get_excitation_new | excitation_types | Subroutine | Create an excitation from nI to nJ where the excitation level
is already known. |
get_excitation_old | excitation_types | Subroutine | |
get_file_name | input_parser_mod | Function | Return the file name (if defined) |
get_filename | sdt_amplitudes | Function | |
get_first_supergroup | gasci_supergroup_index | Function | Return the first supergroup Read more… |
get_forced_zero_double | guga_matrixElements | Function | |
get_free_unit | util_mod | Function | |
get_GAS_size_all | gasci | Function | Returns the sizes for all GAS spaces. |
get_GAS_size_i | gasci | Function | Returns the size of the i-th GAS space in number of spin orbitals. |
get_GAS_size_idx | gasci | Function | Returns the sizes for GAS spaces specified in idx. |
get_guga_integral_contrib | guga_excitations | Function | |
get_guga_integral_contrib_spat | guga_excitations | Function | |
get_H_mat | guga_write_H_matrix | Function | |
get_hdiag_bare_hphf | hdiag_from_excit | Function | |
get_hdiag_from_doub_excit | hdiag_from_excit | Function | |
get_hdiag_from_excit | hdiag_from_excit | Function | |
get_hdiag_from_sing_excit | hdiag_from_excit | Function | |
get_heisenberg_exchange | tJ_model | Function | |
get_helement | Determinants | Interface | |
get_helement_compat | Determinants | Function | |
get_helement_det_only | Determinants | Function | |
get_helement_excit | Determinants | Function | |
get_helement_heisenberg | tJ_model | Interface | |
get_helement_heisenberg_ex_mat | tJ_model | Function | |
get_helement_heisenberg_general | tJ_model | Function | |
get_helement_k_space_hub | k_space_hubbard | Interface | |
get_helement_k_space_hub_ex_mat | k_space_hubbard | Function | |
get_helement_k_space_hub_general | k_space_hubbard | Function | |
get_helement_lattice | lattice_mod | Interface | |
get_helement_lattice_ex_mat_wrapper | lattice_mod | Function | |
get_helement_lattice_general_wrapper | lattice_mod | Function | |
get_helement_normal | Determinants | Function | |
get_helement_rs_hub | real_space_hubbard | Interface | |
get_helement_rs_hub_ex_mat | real_space_hubbard | Function | |
get_helement_rs_hub_general | real_space_hubbard | Function | |
get_helement_tJ | tJ_model | Interface | |
get_helement_tJ_ex_mat | tJ_model | Function | |
get_helement_tJ_general | tJ_model | Function | |
get_highest_pop | analyse_wf_symmetry | Subroutine | |
get_highest_pop_node | analyse_wf_symmetry | Subroutine | |
get_hub_umat_el | gen_coul_ueg_mod | Function | |
get_iGAS | gasci | Function | Returns the GAS space for a given spin orbital index. |
get_impurities | lattice_mod | Function | |
get_ind | cc_amplitudes | Function | |
get_index | lattice_mod | Function | |
get_index | util_mod | Function | @brief
Get the index in the binomial_lookup_table |
get_info_entry | guga_pchb_class | Function | |
get_initiator_flag | bit_reps | Function | |
get_initiator_flag_by_run | bit_reps | Function | |
get_is_connected | gasci | Function | Query if there are connected GAS spaces under the GAS specification. |
get_ispn | excit_gens_int_weighted | Function | |
get_ispn | lattice_models_utils | Function | |
get_iter_occ_tot | global_det_data | Interface | |
get_iter_occ_tot_all | global_det_data | Function | |
get_iter_occ_tot_sgl | global_det_data | Function | |
get_j_opt | k_space_hubbard | Function | |
get_k_vec | lattice_mod | Function | |
get_last_supergroup | gasci_supergroup_index | Function | Return the last supergroup Read more… |
get_last_tgt | excitation_types | Interface | Get the last target of a non trivial excitation. |
get_last_tgt_Excite_1_t | excitation_types | Function | |
get_last_tgt_Excite_2_t | excitation_types | Function | |
get_last_tgt_Excite_3_t | excitation_types | Function | |
get_length_aim_chain | lattice_mod | Function | |
get_length_aim_star | lattice_mod | Function | |
get_length_chain | lattice_mod | Function | |
get_length_cube | lattice_mod | Function | |
get_length_rect | lattice_mod | Function | |
get_length_star | lattice_mod | Function | |
get_lexicographic | DeterminantData | Subroutine | |
get_lmat_el | LMat_mod | Function | |
get_lmat_el_ua | LMat_mod | Function | |
get_lmat_ua | gen_coul_ueg_mod | Function | |
get_lmat_ueg | gen_coul_ueg_mod | Function | |
get_lu_table_size | lattice_mod | Subroutine | |
get_mat_element | gasci_disconnected | Interface | |
get_mat_element_Excite_1_t | gasci_disconnected | Function | |
get_mat_element_Excite_2_t | gasci_disconnected | Function | |
get_max_all | gasci | Function | Returns the maximum particle number for all GAS spaces. |
get_max_GAS_size | gasci | Function | Returns the size of the largest GAS space. |
get_max_i | gasci | Function | Returns the maximum particle number for a given GAS space. |
get_max_ratio | global_det_data | Function | |
get_min_all | gasci | Function | Returns the minimum particle number for all GAS spaces. |
get_min_i | gasci | Function | Returns the minimum particle number for a given GAS space. |
get_missing_elec | tc_three_body_excitgen | Subroutine | |
get_n_bath | lattice_mod | Function | |
get_n_imps | lattice_mod | Function | |
get_n_SDs | gasci_util | Function | 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_supergroups | gasci_supergroup_index | Function | Get the number of possible supergroups. Read more… |
get_name | lattice_mod | Function | |
get_name | gasci | Function | |
get_nan | basic_float_math | Function | |
get_nconnect_max | lattice_mod | Function | |
get_ndim | lattice_mod | Function | |
get_neg_spawns | global_det_data | Function | |
get_neighbors_lattice | lattice_mod | Function | |
get_neighbors_site | lattice_mod | Function | |
get_nEl | gasci_supergroup_index | Function | |
get_nGAS | gasci | Function | Returns the total number of GAS spaces. |
get_nOrbs | gasci | Function | |
get_nsites | lattice_mod | Function | |
get_num_neighbors_lattice | lattice_mod | Function | |
get_num_neighbors_site | lattice_mod | Function | |
get_num_spawns | bit_reps | Function | |
get_occ_neighbors | lattice_models_utils | Function | |
get_off_diagonal_matel | matel_getter | Function | |
get_offdiag_helement_heisenberg | tJ_model | Function | |
get_offdiag_helement_k_sp_hub | k_space_hubbard | Function | |
get_offdiag_helement_rs_hub | real_space_hubbard | Function | |
get_offdiag_helement_tJ | tJ_model | Function | |
get_one_body_diag | k_space_hubbard | Interface | |
get_one_body_diag_kvec | k_space_hubbard | Function | |
get_one_body_diag_sym | k_space_hubbard | Function | |
get_open_shell | SD_spin_purification_mod | Function | Return only the SOMOs. |
get_opp_spin | lattice_models_utils | Function | |
get_optimal_correlation_factor | real_space_hubbard | Function | |
get_orb_from_k_vec | lattice_mod | Function | |
get_orb_from_kpoints | lattice_models_utils | Function | |
get_orb_from_kpoints_three | lattice_models_utils | Function | |
get_orb_from_pool | tc_three_body_excitgen | Subroutine | 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_idx | gasci | Function | Returns the i-th spin orbital in the iGAS GAS space. Read more… |
get_orbs_from_excit_info | guga_excitations | Subroutine | |
get_paired_cc_ind | excit_gens_int_weighted | Function | |
get_pchb_integral_contrib | guga_pchb_class | Function | |
get_PCHB_weight | gasci_pchb_doubles_select_particles | Function | 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_permutations | util_mod | Function | @brief
Create all possible permutations of [1, …, n] |
get_pgen | gasci_discarding | Function | |
get_pgen_PC_FastWeightedParticles_t | gasci_pchb_doubles_select_particles | Function | Calculates
Read more… |
get_pgen_PC_FullyWeightedParticles_t | gasci_pchb_doubles_select_particles | Function | Calculates
Read more… |
get_pgen_PC_WeightedParticles_t | gasci_pchb_doubles_select_particles | Function | Calculates
Read more… |
get_pgen_pick_biased_elecs | excit_gens_int_weighted | Function | @brief
Return the pgen for pick_biased_elecs Read more… |
get_pgen_pick_hole_from_active_space | gasci_disconnected | Function | |
get_pgen_pick_weighted_hole | gasci_disconnected | Function | |
get_pgen_sd | excitation_generators | Function | |
get_pgen_UniformParticles_t | gasci_pchb_doubles_select_particles | Function | Calculates
Read more… |
get_pops_iter | global_det_data | Function | |
get_pops_sum | global_det_data | Function | |
get_pops_sum_full | global_det_data | Function | |
get_pos_spawns | global_det_data | Function | |
get_possible_holes | gasci | Function | Return the possible holes where a particle can be created under GAS constraints. Read more… |
get_preceeding_opposites | guga_bitRepOps | Function | |
get_prob | CDF_sampling_mod | Function | Get the probability of a given value val . |
get_prob_AliasSampler_t | aliasSampling | Function | 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_preconditioner | replica_estimates | Subroutine | |
get_qmc_trial_weights | initial_trial_states | Subroutine | |
get_r_vec | lattice_mod | Function | |
get_rand_orb | tc_three_body_excitgen | Subroutine | |
get_range | input_parser_mod | Function | Parse a string into a range of integers. Read more… |
get_rayleigh_quotient | lanczos_general | Function | |
get_shift_int | global_det_data | Function | |
get_sign_op | adi_references | Function | |
get_single_helem_rs_hub_transcorr | real_space_hubbard | Function | |
get_single_parity | DetBitOps | Function | |
get_site_index | lattice_mod | Function | |
get_size | CDF_sampling_mod | Function | Return the number of probabilites. |
get_size_hel_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_hel_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int32_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int32_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int64_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int64_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_int_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_real_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_real_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_token_1D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_size_token_2D | growing_buffers | Function | @brief
Returns the number of already stored elements in the buffer along the last dimension. Read more… |
get_spat | orb_idx_mod | Function | Return the spatial orbital of iorb |
get_spawn_pop | global_det_data | Function | |
get_spawn_rate | global_det_data | Function | |
get_spin_density_neighbors | lattice_models_utils | Function | |
get_spin_opp_neighbors | lattice_models_utils | Function | |
get_spinorb_neighbors_lat | lattice_mod | Function | |
get_state_ms | lanczos_general | Function | |
get_supergroup_idx | gasci_supergroup_index | Function | |
get_supergroup_idx | global_det_data | Function | |
get_supergroup_idx_det | gasci_supergroup_index | Function | Calculate the supergroup index for a determinant nI |
get_supergroups | gasci_supergroup_index | Function | Get the ordered compositions of n into k summands
constrained by cumulative minima and maxima. Read more… |
get_sym | lattice_mod | Function | |
get_sym_from_k | lattice_mod | Function | |
get_tau_int | global_det_data | Function | |
get_tgt_sym | tc_three_body_excitgen | Function | 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_SIs | adi_references | Subroutine | |
get_tot_parts | real_time_procs | Function | |
get_tot_spawns | global_det_data | Function | |
get_total_time | timing_neci | Function | |
get_total_time | timing_neci | Function | |
get_tranformation_matrix | unit_test_helpers | Function | |
get_ueg_umat_el | gen_coul_ueg_mod | Function | |
get_umat_el_comporb_notspinorbs | Integrals_neci | Function | |
get_umat_el_comporb_spinorbs | Integrals_neci | Function | |
get_umat_el_fixlz_notspinorbs | Integrals_neci | Function | |
get_umat_el_fixlz_storespinorbs | Integrals_neci | Function | |
get_umat_el_heisenberg | tJ_model | Function | |
get_umat_el_hub | real_space_hubbard | Function | |
get_umat_el_normal | Integrals_neci | Function | |
get_umat_heisenberg_spin_free | tJ_model | Function | |
get_umat_kspace | k_space_hubbard | Function | |
get_umat_rs_hub_trans | real_space_hubbard | Function | |
get_unique_filename | util_mod | Subroutine | |
get_unoccupied | gasci_singles_pc_weighted | Subroutine | Return a bitmask and enumeration of the unoccupied spin orbitals. |
get_unoccupied | gasci_pchb_doubles_spinorb_fullyweighted | Subroutine | Return a bitmask and enumeration of the unoccupied spin orbitals. |
get_weight | bit_rep_data | Function | |
get_weight | gasci_singles_pc_weighted | Function | |
get_weight_and_info | guga_pchb_class | Subroutine | |
getAlpha | lanczos_general | Function | |
getBeta | lanczos_general | Function | |
GetBitExcitation | DetBitOps | Subroutine | |
GETCACHEDUMATEL | UMatCache | Function | |
GETCACHEINDEX | UMatCache | Subroutine | |
GETCACHEINDEXSTATES | UMatCache | Subroutine | |
GetComm | MPI_wrapper | Subroutine | |
getDeltaB | guga_bitRepOps | Function | |
GetDF2EInt | readdf.F90 | Subroutine | |
GetDFIndex | readdf.F90 | Function | |
getDoubleContribution | guga_data | Function | |
getDoubleMatrixElement | guga_data | Subroutine | |
GetElecPosIdentifier | SymExcit4 | Function | |
getEScale | AnnihilationMod | Subroutine | |
GETEXCITATION | excit_mod | Subroutine | |
getExcitation_guga | guga_bitRepOps | Subroutine | |
getExcitationRangeMask | guga_bitRepOps | Function | |
getExcitationType | bit_reps | Function | |
GETFCIBASIS | read_fci | Subroutine | |
GetH0Element | Determinants | Subroutine | |
GetH0Element3 | Determinants | Function | |
GetH0Element4 | Determinants | Function | |
GetH0ElementDCCorr | RhoElement.F90 | Subroutine | |
GETHELEMENT | calcrho_mod | Function | |
gethelement2t | scrtransf_mod | Function | |
getHistIndex | fcimc_output | Function | 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 |
GetHolePosIdentifier | SymExcit4 | Function | |
gethostname | par_internal | Interface | |
GETIRREPDECOMP | sym_mod | Function | |
GetLz | sym_mod | Subroutine | |
getMinus_double | guga_matrixElements | Function | |
getMinus_fullStart | guga_matrixElements | Function | |
getMinus_overlapLowering | guga_excitations | Function | |
getMinus_overlapRaising | guga_excitations | Function | |
getMinus_semiStart | guga_matrixElements | Function | |
getMinus_single | guga_matrixElements | Function | |
getMixedFullStop | guga_data | Subroutine | |
getMP2E | Parallel_Calc | Subroutine | |
GetNewTMatEl | OneEInts | Function | |
getPlus_double | guga_matrixElements | Function | |
getPlus_fullStart | guga_matrixElements | Function | |
getPlus_overlapLowering | guga_excitations | Function | |
getPlus_overlapRaising | guga_excitations | Function | |
getPlus_semiStart | guga_matrixElements | Function | |
getPlus_single | guga_matrixElements | Function | |
GetPosIdentifier | SymExcit4 | Function | |
GetProcElectrons | par_internal | Subroutine | |
getProjEOffset | fcimc_output | Subroutine | |
GetPropIntEl | OneEInts | Function | |
GetPropInts | rdm_integral_fns | Function | |
getRDMCorrectionTerm | rdm_general | Function | |
GETRHOEPS | Calc.F90 | Function | |
getSingleMatrixElement | guga_data | Function | |
getSpatialOccupation | guga_bitRepOps | Function | |
getSpinIndex | util_mod | Function | |
GETSYM | sym_mod | Subroutine | |
getsym_wrapper | sym_mod | Subroutine | |
GETSYMDEGEN | sym_mod | Subroutine | |
GetSymExcitCount | symexcit.F90 | Subroutine | |
GETSYMTMATSIZE | sym_mod | Subroutine | |
GetTMatEl | OneEInts | Function | |
GETTRTMATEL | scrtransf_mod | Subroutine | |
GETTRUMATEL | scrtransf_mod | Subroutine | |
GetUEGKE | Determinants | Subroutine | |
GetUMatEl2 | Integrals_neci | Function | |
GetUMatSize | UMatCache | Subroutine | |
getZero_double | guga_matrixElements | Function | |
getZero_fullStart | guga_matrixElements | Function | |
glimpse | input_parser_mod | Function | Return the next Token. Read more… |
global_most_populated_states | semi_stoch_procs | Subroutine | @brief
Return the most populated states over all processors. Read more… |
gndts | gndts_mod | Subroutine | |
gndts_all_sym_this_proc | gndts_mod | Subroutine | |
gndts_all_sym_this_proc_r | gndts_mod | Subroutine | |
GNDTS_BLK | gndts_blk_mod | Subroutine | |
gndts_r | gndts_mod | Subroutine | |
GoToNextElecIndices | SymExcit4 | Subroutine | |
GoToNextHoleIndices | SymExcit4 | Subroutine | |
GoToNextRank | SymExcit4 | Subroutine | |
GRAMSCHMIDT_NECI | Orthonorm_mod | Subroutine | |
GTID | UMatCache | Function | |
gtSpin | pcpp_excitgen | Function | |
guess_target_nref | adi_references | Function | |
guga_matel | guga_plugin | Function | |
h | gasci_singles_pc_weighted | Function | Return the 1el integral
Read more… |
h5t_complex_t | hdf5_util | Subroutine | |
h5t_complex_t | hdf5_util | Subroutine | |
halt_timer | timing_neci | Subroutine | |
halt_timer | timing_neci | Subroutine | |
has_enough_room | gasci_supergroup_index | Function | |
hash_function | index_rhash | Function | Get the hash value for an arbitrary input value
@param index input value to get the hash value for |
hash_search_trial | searching | Subroutine | |
hash_table_lookup | hash | Interface | |
hash_table_lookup_int_32 | hash | Subroutine | |
hash_table_lookup_int_64 | hash | Subroutine | |
HasKPoints | UMatCache | Function | |
HDIAG_CPP | rhodiag_mod | Function | |
HDIAG_neci | hdiag_mod | Subroutine | .. Diagonalize Read more… |
HFDoCalc | HFCalc | Subroutine | |
HFLINMIX | hfbasis_mod | Subroutine | |
HFROTMIX | hfbasis_mod | Subroutine | |
hidden_stop_all | error_handling_neci_impls.F90 | Subroutine | |
hidden_stop_all | error_handling_neci_impls.F90 | Subroutine | |
hidden_stop_all | error_handling_neci | Interface | |
hidden_stop_all | error_handling_neci | Interface | |
HistAnnihilEvent | AnnihilationMod | Subroutine | |
HistInitPopulations | FciMCLoggingMod | Subroutine | |
HistNatOrbEvalues | NatOrbsMod | Subroutine | |
histogram_lMat | LMat_class | Subroutine | Generate a histogram of the 6-index integrals and write it to stdout |
hop_transcorr_factor | real_space_hubbard | Function | |
hphf_diag_helement | hphf_integrals | Function | |
hphf_off_diag_helement | hphf_integrals | Interface | |
hphf_off_diag_helement_norm | hphf_integrals | Function | |
hphf_off_diag_helement_opt | hphf_integrals | Function | |
hphf_off_diag_helement_spawn | hphf_integrals | Function | |
hphf_off_diag_special_case | hphf_integrals | Function | |
hphf_sign | hphf_integrals | Function | |
hphf_spawn_sign | hphf_integrals | Function | |
hubbard_find_tau_from_refdet_conn | tau_main_impls | Subroutine | |
hubbard_find_tau_from_refdet_conn | tau_main_impls | Subroutine | |
HUBKIN | hubbard_mod | Subroutine | |
HUBKINN | hubbard_mod | Subroutine | |
icmpdets | calcrho_mod | Function | |
identify_excitation | guga_bitRepOps | Function | |
idxPreSort | sdt_amplitudes | Subroutine | |
IFINDBASISFN | hfbasis_mod | Function | |
igetexcitlevel | calcrho_mod | Function | |
igetexcitlevel_ | calcrho_mod | Function | |
IGetExcitLevel_2 | calcrho_mod | Function | |
ilut_excite | excitation_types | Interface | |
ilut_gt | DetBitOps | Function | |
ilut_lt | DetBitOps | Function | |
ilut_nifd_pointer_assign | hist | Subroutine | |
implies | util_mod | Function | @brief
The logical operator P => Q Read more… |
increase_ex_levl | guga_main | Function | |
increase_spawn_counter | bit_reps | Subroutine | |
IncrementIndex | SymExcit4 | Subroutine | |
IncrSym | sym_mod | Subroutine | |
ind1 | cc_amplitudes | Function | |
ind2 | cc_amplitudes | Function | |
indexer_get_supergroups | gasci_supergroup_index | Function | Get the ordered compositions of n into k summands
constrained by cumulative minima and maxima. Read more… |
init | pchb_excitgen | Subroutine | |
init | gasci_discarding | Subroutine | |
init | gasci_singles_pc_weighted | Subroutine | |
init_AliasSampler_t | aliasSampling | Subroutine | 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_t | aliasSampling | Subroutine | 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_spawn | back_spawn | Subroutine | |
init_basis_vecs | lattice_mod | Subroutine | |
init_basis_vecs_chain | lattice_mod | Subroutine | |
init_basis_vecs_rect | lattice_mod | Subroutine | |
init_basis_vecs_rect_base | lattice_mod | Subroutine | 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_tilted | lattice_mod | Subroutine | |
init_bit_rep | bit_reps | Subroutine | |
init_cc_amplitudes | cc_amplitudes | Subroutine | |
init_cc_hash | cc_amplitudes | Subroutine | |
init_cepa_shifts | cepa_shifts | Subroutine | |
init_ciCoeff | sdt_amplitudes | Subroutine | |
init_cont_time | fcimc_initialisation | Subroutine | |
init_current_trial_amps | trial_wf_gen | Subroutine | |
init_davidson_ss | davidson_semistoch | Subroutine | |
init_dispersion_rel_cache | lattice_mod | Subroutine | |
init_double_occ_output | double_occ_mod | Subroutine | |
init_doubleWeight | guga_matrixElements | Function | |
init_en_pert_t | rdm_data_utils | Subroutine | |
init_exact_diag | exact_diag | Subroutine | |
init_exact_spectrum | exact_spectrum | Subroutine | |
init_exc_gen_class | exc_gen_classes | Subroutine | |
init_excit_gen_store | GenRandSymExcitNUMod | Subroutine | |
init_excitgen_test | unit_test_helper_excitgen | Subroutine | |
init_fcimc_fn_pointers | fcimc_initialisation | Subroutine | ptr1 => ptr2
T ptr1, ptr2;
ptr1 = ptr2;
ptr1 = ptr2
ptr1 = ptr2; |
init_forced_end_exchange_weight | guga_excitations | Function | |
init_forced_end_semistart_weight | guga_excitations | Function | |
init_freeze_buffers | LMat_freeze | Subroutine | 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_ftlm | ftlm_neci | Subroutine | |
init_fullDoubleWeight | guga_excitations | Function | |
init_fullStartWeight | guga_matrixElements | Function | |
init_gdata_io | gdata_io | Subroutine | |
init_gen_rand_fwrapper | dSFMT_interface | Interface | |
init_gen_rand_fwrapper | dSFMT_interface | Interface | |
init_generate_connected_space | enumerate_excitations | Subroutine | |
init_get_helement_heisenberg | tJ_model | Subroutine | |
init_get_helement_heisenberg_guga | tJ_model | Subroutine | |
init_get_helement_hubbard | real_space_hubbard | Subroutine | |
init_get_helement_k_space_hub | k_space_hubbard | Subroutine | |
init_get_helement_tj | tJ_model | Subroutine | |
init_get_helement_tj_guga | tJ_model | Subroutine | |
init_getumatel_fn_pointers | Integrals_neci | Subroutine | |
init_global_det_data | global_det_data | Subroutine | |
init_guga | guga_init | Subroutine | |
init_guga_bitrep | guga_bitRepOps | Subroutine | |
init_guga_data_procPtrs | guga_data | Subroutine | |
init_guga_heisenberg_model | tJ_model | Subroutine | |
init_guga_orbital_pickers | guga_init | Subroutine | |
init_guga_pchb_excitgen | guga_pchb_excitgen | Subroutine | |
init_guga_plugin | guga_plugin | Subroutine | |
init_guga_tJ_model | tJ_model | Subroutine | |
init_GugaAliasSampler_t | guga_pchb_class | Subroutine | |
init_hash_table | hash | Subroutine | |
init_heisenberg_model | tJ_model | Subroutine | |
init_hel_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_hel_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_hist_excit_tofrom | hist | Subroutine | |
init_hist_tau_search | tau_search_hist | Subroutine | |
init_hist_tau_search | tau_search_hist | Subroutine | |
init_hop_cache_bounds | lattice_mod | Subroutine | |
init_hop_trancorr_fac_cached_vec | real_space_hubbard | Subroutine | |
init_hopping_transcorr | real_space_hubbard | Subroutine | |
init_initiator_space | initiator_space_procs | Subroutine | |
init_int32_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_int32_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_int64_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_int64_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_int_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_int_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_k_space_hubbard | k_space_hubbard | Subroutine | |
init_kp_fciqmc | kp_fciqmc_init | Subroutine | |
init_kp_fciqmc_iter | kp_fciqmc_init | Subroutine | |
init_kp_fciqmc_repeat | kp_fciqmc_init | Subroutine | |
init_lattice | lattice_mod | Subroutine | |
init_load_balance | load_balance | Subroutine | |
init_local_spin_measure | local_spin | Subroutine | |
init_local_spin_output | local_spin | Subroutine | |
init_mol_tc_biases | tc_three_body_excitgen | Subroutine | |
init_norm | fcimc_initialisation | Subroutine | |
init_one_rdm_t | rdm_data_utils | Subroutine | |
init_overlap_buffers | real_time_init | Subroutine | |
init_PC_WeightedParticles_t | gasci_pchb_doubles_select_particles | Subroutine | |
init_pcpp_doubles_excitgen | pcpp_excitgen | Subroutine | |
init_pcpp_excitgen | pcpp_excitgen | Subroutine | |
init_pcpp_singles_excitgen | pcpp_excitgen | Subroutine | |
init_perturbation_annihilation | perturbations | Subroutine | |
init_perturbation_creation | perturbations | Subroutine | |
init_probs_AliasSampler_t | aliasSampling | Subroutine | 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_t | rdm_data_utils | Subroutine | |
init_rdm_estimates_t | rdm_estimators | Subroutine | |
init_rdm_list_t | rdm_data_utils | Subroutine | |
init_rdm_spawn_t | rdm_data_utils | Subroutine | |
init_rdms | rdm_general | Subroutine | |
init_real_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_real_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_real_space_hubbard | real_space_hubbard | Subroutine | |
init_real_time_calc_single | real_time_init | Subroutine | |
init_real_time_iteration | real_time | Subroutine | |
init_replica_arrays | replica_data | Subroutine | |
init_semi_stochastic | semi_stoch_gen | Subroutine | |
init_semiStartWeight | guga_matrixElements | Function | |
init_signals | neci_signals | Subroutine | |
init_signals | neci_signals | Subroutine | |
init_signals_helper | neci_signals | Interface | |
init_signals_helper | neci_signals | Interface | |
init_singleOverlapLowering | guga_excitations | Function | |
init_singleOverlapRaising | guga_excitations | Function | |
init_singleWeight | guga_matrixElements | Function | |
init_site | lattice_mod | Subroutine | |
init_sites_aim_chain | lattice_mod | Subroutine | |
init_sites_aim_star | lattice_mod | Subroutine | |
init_sites_chain | lattice_mod | Subroutine | |
init_sites_cube | lattice_mod | Subroutine | |
init_sites_hexagonal | lattice_mod | Subroutine | |
init_sites_kagome | lattice_mod | Subroutine | |
init_sites_ole | lattice_mod | Subroutine | |
init_sites_rect | lattice_mod | Subroutine | |
init_sites_star | lattice_mod | Subroutine | |
init_sites_sujun | lattice_mod | Subroutine | |
init_sites_tilted | lattice_mod | Subroutine | |
init_sites_triangular | lattice_mod | Subroutine | |
init_spat_doub_occ_stats | double_occ_mod | Subroutine | |
init_spectral_lanczos | spectral_lanczos | Subroutine | |
init_spin_diff_output | double_occ_mod | Subroutine | |
init_spin_free_tmat | real_space_hubbard | Subroutine | |
init_spin_measurements | double_occ_mod | Subroutine | |
init_symmetry_states | analyse_wf_symmetry | Subroutine | |
init_tau | tau_main | Interface | |
init_tau | tau_main | Interface | |
init_tau_search_conventional | tau_search_conventional | Subroutine | |
init_tau_search_conventional | tau_search_conventional | Subroutine | |
init_three_body_const_mat | k_space_hubbard | Subroutine | |
init_timing | timing_neci | Subroutine | |
init_timing | timing_neci | Subroutine | |
init_tJ_model | tJ_model | Subroutine | |
init_tmat | real_space_hubbard | Subroutine | |
init_tmat_kspace | k_space_hubbard | Subroutine | |
init_tmat_rs_hub_spin_transcorr | real_space_hubbard | Subroutine | |
init_token_1D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_token_2D | growing_buffers | Subroutine | @brief
Set up the re-sizeable array (buffer) with a given start size and grow_factor. Read more… |
init_trial_wf | trial_wf_gen | Subroutine | |
init_two_body_trancorr_fac_matrix | k_space_hubbard | Subroutine | |
init_umat_rs_hub_transcorr | real_space_hubbard | Subroutine | |
init_var_space | semi_stoch_gen | Subroutine | |
init_verlet_iteration | verlet_aux | Subroutine | |
init_verlet_sweep | verlet_aux | Subroutine | |
InitDaltonBasis | readdf.F90 | Subroutine | |
InitDavidsonCalc | davidson_neci | Subroutine | |
InitDFBasis | readdf.F90 | Subroutine | |
InitExcitGenSession | SymExcit4 | Function | |
InitExcitVecs | SymExcit4 | Subroutine | |
InitFCIMC_CAS | CAS_distribution_init | Subroutine | |
InitFCIMC_CSF | fcimc_initialisation | Subroutine | |
InitFCIMC_HF | fcimc_initialisation | Subroutine | |
InitFCIMC_HF_orthog | fcimc_initialisation | Subroutine | |
InitFCIMC_MP1 | fcimc_initialisation | Subroutine | |
InitFCIMC_pops | PopsfileMod | Subroutine | |
InitFCIMC_trial | fcimc_initialisation | Subroutine | |
InitFCIMCCalcPar | fcimc_initialisation | Subroutine | |
INITFINDXI | cpmdstub_mod | Subroutine | |
INITFOU | init_coul_mod | Subroutine | |
INITFOU2D | init_coul2D_mod | Subroutine | |
INITFROMFCID | read_fci | Subroutine | |
InitHamiltonianCalc | hamiltonian_linalg | Subroutine | |
InitHistInitPops | FciMCLoggingMod | Subroutine | |
InitHistMin | fcimc_helper | Subroutine | |
initialise_ras_space | ras | Subroutine | |
initialise_shared_rht | shared_rhash | Interface | |
initialise_shared_rht_expl | shared_rhash | Subroutine | 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_impl | shared_rhash | Subroutine | 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_caches | adi_references | Subroutine | |
initialize_corespace_construction | real_time_init | Subroutine | |
initialize_excit_table | k_space_hubbard | Subroutine | |
initialize_lu_table | lattice_mod | Subroutine | |
initializeLMatPtrs | LMat_mod | Subroutine | |
initiator_criterium | fcimc_helper | Function | |
InitLanczosCalc | lanczos_general | Subroutine | |
InitLocalOrbs | RotateOrbsMod | Subroutine | |
InitMemoryManager | MemoryManager | Subroutine | |
InitMemoryManager | MemoryManager | Subroutine | |
InitOrbitalSeparation | RotateOrbsMod | Subroutine | 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. Read more… |
InitRIBasis | readri.F90 | Subroutine | |
InitRotCalc | RotateOrbsMod | Subroutine | |
initSltCndPtr | sltcnd_mod | Subroutine | |
InitSymmArrays | RotateOrbsMod | Subroutine | |
inner_product | hamiltonian_linalg | Interface | |
inner_product_complex | hamiltonian_linalg | Function | |
inner_product_real | hamiltonian_linalg | Function | |
inpgetexcitations | Calc.F90 | Subroutine | |
inpgetmethod | Calc.F90 | Subroutine | |
inside_bz | lattice_mod | Function | |
inside_bz_2d | lattice_mod | Function | |
inside_bz_chain | lattice_mod | Function | |
inside_bz_explicit | lattice_mod | Function | |
inside_bz_ole | lattice_mod | Function | |
int32_fmt | fmt_utils | Function | |
int32_fmt | fmt_utils | Function | |
int32_to_str | fortran_strings | Function | |
int32_to_str | fortran_strings | Function | |
int64_fmt | fmt_utils | Function | |
int64_fmt | fmt_utils | Function | |
int64_to_str | fortran_strings | Function | |
int64_to_str | fortran_strings | Function | |
int_fmt | fmt_utils | Interface | |
int_fmt | fmt_utils | Interface | |
int_fmt_local | fmt_utils | Function | |
int_fmt_local | fmt_utils | Function | |
IntCleanup | Integrals_neci | Subroutine | |
integrate_frequency_histogram_spec | tau_search_hist | Subroutine | |
integrate_frequency_histogram_spec | tau_search_hist | Subroutine | |
intersect_integer_int32 | sets_mod | Function | |
intersect_integer_int64 | sets_mod | Function | Return A ∩ B
Assume:
1. A and B are sorted.
The result will be sorted. |
IntFreeze | Integrals_neci | Subroutine | 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 Read more… |
IntFREEZEBASIS | Integrals_neci | Subroutine | 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 |
IntInit | Integrals_neci | Subroutine | 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.. Read more… |
IntReadInput | Integrals_neci | Subroutine | |
inv_k_vec | lattice_mod | Function | |
inv_k_vec_symbol | lattice_mod | Function | |
inversion | analyse_wf_symmetry | Interface | |
inversion_orb | analyse_wf_symmetry | Function | |
inversion_vec | analyse_wf_symmetry | Function | |
is_allowed_double | gasci | Function | Check if a double excitation is allowed. Read more… |
is_allowed_single | gasci | Function | Check if a single excitation is allowed. Read more… |
is_allowed_ueg_k_vector | back_spawn | Function | |
is_bath | lattice_mod | Function | |
is_bath_site | lattice_mod | Function | |
is_canonical | excitation_types | Interface | Return true if the excitation is canonical Read more… |
is_canonical_Excite_0_t | excitation_types | Function | |
is_canonical_Excite_1_t | excitation_types | Function | |
is_canonical_Excite_2_t | excitation_types | Function | |
is_canonical_Excite_3_t | excitation_types | Function | |
is_compatible | guga_bitRepOps | Function | |
is_core_state | semi_stoch_procs | Function | 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_direct | LMat_freeze | Function | 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_impurity | lattice_mod | Function | |
is_impurity_site | lattice_mod | Function | |
is_in_initiator_space | initiator_space_procs | Function | |
is_in_list_ilut | unit_test_helpers | Function | |
is_in_ref | back_spawn | Function | |
is_in_ref_spatial | back_spawn | Function | |
is_in_virt_mask | back_spawn | Function | |
is_in_virt_mask_spatial | back_spawn | Function | |
is_k_space | lattice_mod | Function | |
is_nan | basic_float_math | Function | |
is_open | input_parser_mod | Function | Return if a file is open. |
is_periodic_aim | lattice_mod | Function | |
is_periodic_aim_star | lattice_mod | Function | |
is_periodic_chain | lattice_mod | Function | |
is_periodic_cube | lattice_mod | Function | |
is_periodic_rect | lattice_mod | Function | |
is_periodic_star | lattice_mod | Function | |
is_periodic_x | lattice_mod | Function | |
is_periodic_y | lattice_mod | Function | |
is_repeated_pair | LMat_freeze | Function | 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_set | sets_mod | Interface | Check if a given array is a set (ordered and unique elements) |
is_set_integer_int32 | sets_mod | Function | |
is_set_integer_int64 | sets_mod | Function | |
is_sorted | sets_mod | Interface | Check if V is sorted. |
is_sorted | excitation_types | Interface | Return true if all sources and targets are not UNKNOWN. |
is_sorted_Excite_0_t | excitation_types | Function | |
is_sorted_Excite_1_t | excitation_types | Function | |
is_sorted_Excite_2_t | excitation_types | Function | |
is_sorted_Excite_3_t | excitation_types | Function | |
is_sorted_integer_int32 | sets_mod | Function | |
is_sorted_integer_int64 | sets_mod | Function | |
is_sorted_real_dp | sets_mod | Function | |
is_sorted_real_sp | sets_mod | Function | |
is_var_state | sparse_arrays | Function | |
IsAllowedHPHF | DetBitOps | Function | |
IsAOrbSymAllowed | GenRandSymExcitNUMod | Function | |
isclose | basic_float_math | Interface | |
isclose_complex_dp | basic_float_math | Function | @brief
Compare floating point numbers for equality Read more… |
isclose_complex_sp | basic_float_math | Function | @brief
Compare floating point numbers for equality Read more… |
isclose_for_operator_complex_dp | basic_float_math | Function | Operator functions may only have two arguments. |
isclose_for_operator_complex_sp | basic_float_math | Function | Operator functions may only have two arguments. |
isclose_for_operator_real_dp | basic_float_math | Function | Operator functions may only have two arguments. |
isclose_for_operator_real_sp | basic_float_math | Function | Operator functions may only have two arguments. |
isclose_real_dp | basic_float_math | Function | @brief
Compare floating point numbers for equality Read more… |
isclose_real_sp | basic_float_math | Function | @brief
Compare floating point numbers for equality Read more… |
IsConnectedDet2 | symexcit.F90 | Subroutine | |
IsConnectedDetInternal | SymExcit2 | Subroutine | |
isDouble | guga_bitRepOps | Function | |
IsMomAllowedDet | GenRandSymExcitNUMod | Function | |
IsMomAllowedDetAnyParent | GenRandSymExcitNUMod | Function | |
IsMomentumAllowed | GenRandSymExcitNUMod | Function | |
isProperCSF_b | guga_bitRepOps | Function | |
isProperCSF_flexible | guga_bitRepOps | Function | |
isProperCSF_ilut | guga_bitRepOps | Interface | |
isProperCSF_nI | guga_bitRepOps | Function | |
isProperCSF_sys | guga_bitRepOps | Function | |
IsSymAllowedExcitMat | sym_general_mod | Function | |
ISUHFDET | Determinants | Function | |
isvaliddet | excit_mod | Function | |
iter_diagnostics | fcimc_iter_utils | Subroutine | |
iterate_cont_time | cont_time | Subroutine | |
iteration_output_wrapper | fcimc_iter_utils | Subroutine | |
join | fortran_strings | Function | Join an array of tokens into one string |
join | fortran_strings | Function | Join an array of tokens into one string |
KALLOWED | sym_mod | Function | |
kMat | kMatProjE | Function | |
kMatOppSpinCorrection | kMatProjE | Function | |
kMatParSpinCorrection | kMatProjE | Function | |
known_conflicts | shared_rhash | Function | 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_conflicts | index_rhash | Function | 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_inp | kp_fciqmc_init | Subroutine | |
KPntSymInt | cpmdstub_mod | Subroutine | |
ladder_op_exc | SD_spin_purification_mod | Interface | |
ladder_op_exc_Excite_0_t | SD_spin_purification_mod | Function | Evaluates
|
ladder_op_exc_Excite_1_t | SD_spin_purification_mod | Function | Evaluates
|
ladder_op_exc_Excite_2_t | SD_spin_purification_mod | Function | Evaluates
|
ladder_op_exc_Excite_3_t | SD_spin_purification_mod | Function | Evaluates
|
LanczosFindGroundE | fcimc_helper | Subroutine | |
large_change | tau_main | Function | If the change of old_tau to new_tau is considered large. |
large_change | tau_main | Function | If the change of old_tau to new_tau is considered large. |
LargestBitSet | DetBitOps.F90 | Subroutine | |
last_run | core_space_util | Function | |
lattice | lattice_mod | Interface | |
lattice_constructor | lattice_mod | Function | |
lattice_deconstructor | lattice_mod | Subroutine | |
LatticeInit | System | Subroutine | |
LCHKSYM | sym_mod | Function | |
LCHKSYMD | sym_mod | Function | |
LeaveMemoryManager | MemoryManager | Subroutine | |
LeaveMemoryManager | MemoryManager | Subroutine | |
lex_geq | orb_idx_mod | Interface | |
lex_geq | orb_idx_mod | Interface | |
lex_geq | util_mod | Function | |
lex_geq_SpatOrbIdx_t | orb_idx_mod | Function | |
lex_geq_SpinOrbIdx_t | orb_idx_mod | Function | |
lex_leq | orb_idx_mod | Interface | |
lex_leq | orb_idx_mod | Interface | |
lex_leq | util_mod | Function | |
lex_leq_SpatOrbIdx_t | orb_idx_mod | Function | |
lex_leq_SpinOrbIdx_t | orb_idx_mod | Function | |
linear_elec_ind | cc_amplitudes | Function | |
linear_orb_ind | cc_amplitudes | Function | |
linearIndex | util_mod | Function | |
linearShiftFactorFunction | fcimc_pointed_fns | Function | |
LINEUP | lineup_mod | Subroutine | |
LinSearchParts | searching | Subroutine | |
linspace | matrix_util | Interface | |
linspace | matrix_util | Interface | |
linspace_dp | matrix_util | Function | |
linspace_dp | matrix_util | Function | |
linspace_sp | matrix_util | Function | |
linspace_sp | matrix_util | Function | |
lMat_size | LMat_class | Function | 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. |
lMatCalc | LMat_calc | Function | |
lMatIndSpin | lMat_indexing | Function | |
lMatIndSym | lMat_indexing | Function | |
lMatIndSymBroken | lMat_indexing | Function | |
load_orb_perm | read_fci | Subroutine | |
Local_contains_supergroup | gasci | Function | Query wether a supergroup is contained in the GAS space. |
Local_get_possible_spaces | gasci | Function | |
Local_is_valid | gasci | Function | Check if the GAS specification is valid Read more… |
Local_write_to | gasci | Subroutine | |
LocalGASSpec_t | gasci | Interface | |
log_death_magnitude | tau_main | Subroutine | |
log_death_magnitude | tau_main | Subroutine | |
log_real_time_iteration | real_time | Subroutine | |
log_spawn | bit_reps | Subroutine | |
log_spawn_magnitude | tau_search_conventional | Subroutine | |
log_spawn_magnitude | tau_search_conventional | Subroutine | |
LogMemAlloc | MemoryManager | Interface | |
LogMemAlloc | MemoryManager | Interface | |
LogMemAlloc_int32 | MemoryManager | Subroutine | |
LogMemAlloc_int32 | MemoryManager | Subroutine | |
LogMemAlloc_int64 | MemoryManager | Subroutine | |
LogMemAlloc_int64 | MemoryManager | Subroutine | |
LogMemDealloc | MemoryManager | Subroutine | |
LogMemDealloc | MemoryManager | Subroutine | |
LogReadInput | Logging | Subroutine | 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. |
logTimeCurve | real_time_procs | Subroutine | |
lookup | index_rhash | Subroutine | 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_idx | gasci_supergroup_index | Function | Use a precomputed supergroup index from global_det_data. Read more… |
loop_file | LMat_class | Subroutine | 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_ORTH | Orthonorm_mod | Subroutine | 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 |
LSYMSYM | sym_mod | Function | |
Madelungterm | gen_coul_ueg_mod | Subroutine | |
make_1e_rdm_hermitian | rdm_finalising | Subroutine | |
make_canonical | excitation_types | Interface | Canonicalize an excitation and count the necessary swaps Read more… |
make_canonical_Excite_0_t | excitation_types | Subroutine | |
make_canonical_Excite_1_t | excitation_types | Subroutine | |
make_canonical_Excite_2_t | excitation_types | Subroutine | |
make_canonical_Excite_3_t | excitation_types | Subroutine | |
make_double | get_excit | Subroutine | |
make_hermitian_rdm | rdm_finalising | Subroutine | |
make_ilutJ | lattice_models_utils | Function | |
make_single | get_excit | Subroutine | |
make_triple | k_space_hubbard | Subroutine | |
makePopSnapshot | real_time_procs | Subroutine | |
ManagingFileReader_t | input_parser_mod | Interface | |
map_indices | LMat_freeze | Subroutine | 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_vec | lattice_mod | Function | |
matrix_diag | matrix_util | Function | |
matrix_diag | matrix_util | Function | |
matrix_exponential | matrix_util | Function | |
matrix_exponential | matrix_util | Function | |
matrix_inverse | matrix_util | Function | |
matrix_inverse | matrix_util | Function | |
max_part | core_space_util | Function | |
MaxSymRep | sym_mod | Function | |
measure_double_occ_and_spin_diff | double_occ_mod | Subroutine | |
measure_local_spin | local_spin | Subroutine | |
merge_ilut_lists | verlet_aux | Subroutine | |
merge_spawn | real_time_procs | Subroutine | |
min_part | core_space_util | Function | |
minFunA_0_1 | guga_data | Function | |
minFunA_0_1_overR2 | guga_data | Function | |
minFunA_0_2_overR2 | guga_data | Function | |
minFunA_1_0 | guga_data | Function | |
minFunA_1_2 | guga_data | Function | |
minFunA_2_0_overR2 | guga_data | Function | |
minFunA_2_1 | guga_data | Function | |
minFunA_2_1_overR2 | guga_data | Function | |
minFunA_3_1_overR2 | guga_data | Function | |
minFunA_3_2 | guga_data | Function | |
minFunA_3_2overR2 | guga_data | Function | |
minFunA_m1_0 | guga_data | Function | |
minFunA_m1_0_overR2 | guga_data | Function | |
minFunA_m1_1_overR2 | guga_data | Function | |
minFunB_0_2 | guga_data | Function | |
minFunBplus1 | guga_data | Function | |
minFunBplus2 | guga_data | Function | |
minFunC_0 | guga_data | Function | |
minFunC_2 | guga_data | Function | |
minFunD_0 | guga_data | Function | |
minFunD_1 | guga_data | Function | |
minFunOverB_0_R2 | guga_data | Function | |
minFunOverB_1 | guga_data | Function | |
minFunOverB_2 | guga_data | Function | |
minFunOverB_2_R2 | guga_data | Function | |
minFunOverR2 | guga_data | Function | |
minFunSqrt2 | guga_data | Function | |
MinSymRep | sym_mod | Function | |
minus_start_double | guga_matrixElements | Function | |
minus_start_single | guga_matrixElements | Function | |
minus_staying_double | guga_matrixElements | Function | |
minus_staying_single | guga_matrixElements | Function | |
minus_switching_double | guga_matrixElements | Function | |
minus_switching_single | guga_matrixElements | Function | |
mirror | analyse_wf_symmetry | Interface | |
mirror_orb | analyse_wf_symmetry | Function | |
mirror_vec | analyse_wf_symmetry | Function | |
mixedFullStart | guga_excitations | Subroutine | |
mixedFullStartStochastic | guga_excitations | Subroutine | |
mixedFullStop | guga_excitations | Subroutine | |
mixedFullStopStochastic | guga_excitations | Subroutine | |
ModifyMomentum | Determinants | Subroutine | |
molcas_sign | guga_rdm | Function | Gives me the sign to fill the anti-symmetric molcas RDM with |
molpro_ci_coeff | sdt_amplitudes | Subroutine | |
MolproPluginInit | MolproPlugin | Subroutine | |
MolproPluginResult | MolproPlugin | Subroutine | |
MolproPluginTerm | MolproPlugin | Subroutine | |
MOMPBCSYM | sym_mod | Subroutine | |
move_block | load_balance | Subroutine | |
move_dp_1d_dataset_buffer | hdf5_util | Subroutine | |
move_dp_1d_dataset_buffer | hdf5_util | Subroutine | |
move_overlap_block | real_time_aux | Subroutine | |
move_particles_cumul | gasci_supergroup_index | Function | Move particles from src -> tgt and as many particles
as possible from the right of tgt . |
move_particles_local | gasci_supergroup_index | Function | Move particles from src -> tgt and as many particles
as possible from the right of tgt . |
MoveFCIMCStatsFiles | fcimc_initialisation | Subroutine | |
MPIAllGather | Parallel_neci | Interface | |
MPIAllGather | par_internal_int | Interface | |
MPIAllGather | par_internal_int64 | Interface | |
MPIAllGather | par_internal_doub | Interface | |
MPIAllGather | par_internal_comp | Interface | |
MPIAllGather | par_internal_arr_int | Interface | |
MPIAllGather | par_internal_arr_int64 | Interface | |
MPIAllGather | par_internal_arr_doub | Interface | |
MPIAllGather | par_internal_arr_comp | Interface | |
MPIAllGather | par_internal_arr2_int | Interface | |
MPIAllGather | par_internal_arr2_int64 | Interface | |
MPIAllGather | par_internal_arr2_doub | Interface | |
MPIAllGather | par_internal_arr2_comp | Interface | |
MPIAllGather | par_internal_arr3_int | Interface | |
MPIAllGather | par_internal_arr3_doub | Interface | |
MPIAllGather | par_internal_arr3_comp | Interface | |
MPIAllGather | par_internal_arr4_int | Interface | |
MPIAllGather | par_internal_arr4_doub | Interface | |
MPIAllGather | par_internal_arr4_int64 | Interface | |
MPIAllGather_auto | par_internal_int | Interface | |
MPIAllGather_auto | par_internal_int64 | Interface | |
MPIAllGather_auto | par_internal_doub | Interface | |
MPIAllGather_auto | par_internal_comp | Interface | |
MPIAllGather_auto | par_internal_arr_int | Interface | |
MPIAllGather_auto | par_internal_arr_int64 | Interface | |
MPIAllGather_auto | par_internal_arr_doub | Interface | |
MPIAllGather_auto | par_internal_arr_comp | Interface | |
MPIAllGather_auto | par_internal_arr2_int | Interface | |
MPIAllGather_auto | par_internal_arr2_int64 | Interface | |
MPIAllGather_auto | par_internal_arr2_doub | Interface | |
MPIAllGather_auto | par_internal_arr2_comp | Interface | |
MPIAllGather_auto | par_internal_arr3_int | Interface | |
MPIAllGather_auto | par_internal_arr3_doub | Interface | |
MPIAllGather_auto | par_internal_arr3_comp | Interface | |
MPIAllGather_auto | par_internal_arr4_int | Interface | |
MPIAllGather_auto | par_internal_arr4_doub | Interface | |
MPIAllGather_auto | par_internal_arr4_int64 | Interface | |
MPIAllGather_auto2 | par_internal_int | Interface | |
MPIAllGather_auto2 | par_internal_int64 | Interface | |
MPIAllGather_auto2 | par_internal_doub | Interface | |
MPIAllGather_auto2 | par_internal_comp | Interface | |
MPIAllGather_auto2 | par_internal_arr_int | Interface | |
MPIAllGather_auto2 | par_internal_arr_int64 | Interface | |
MPIAllGather_auto2 | par_internal_arr_doub | Interface | |
MPIAllGather_auto2 | par_internal_arr_comp | Interface | |
MPIAllGather_auto2 | par_internal_arr2_int | Interface | |
MPIAllGather_auto2 | par_internal_arr2_int64 | Interface | |
MPIAllGather_auto2 | par_internal_arr2_doub | Interface | |
MPIAllGather_auto2 | par_internal_arr2_comp | Interface | |
MPIAllGather_auto2 | par_internal_arr3_int | Interface | |
MPIAllGather_auto2 | par_internal_arr3_doub | Interface | |
MPIAllGather_auto2 | par_internal_arr3_comp | Interface | |
MPIAllGather_auto2 | par_internal_arr4_int | Interface | |
MPIAllGather_auto2 | par_internal_arr4_doub | Interface | |
MPIAllGather_auto2 | par_internal_arr4_int64 | Interface | |
MPIAllGather_auto2_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllGather_auto2_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllGather_auto2_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllGather_auto2_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllGather_auto2_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllGather_auto2_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllGather_auto2_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllGather_auto2_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllGather_auto2_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllGather_auto2_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllGather_auto2_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllGather_auto2_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllGather_auto2_arr_int | par_internal_arr_int | Subroutine | |
MPIAllGather_auto2_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllGather_auto2_comp | par_internal_comp | Subroutine | |
MPIAllGather_auto2_doub | par_internal_doub | Subroutine | |
MPIAllGather_auto2_int | par_internal_int | Subroutine | |
MPIAllGather_auto2_int64 | par_internal_int64 | Subroutine | |
MPIAllGather_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllGather_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllGather_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllGather_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllGather_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllGather_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllGather_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllGather_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllGather_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllGather_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllGather_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllGather_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllGather_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIAllGather_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllGather_auto_comp | par_internal_comp | Subroutine | |
MPIAllGather_auto_doub | par_internal_doub | Subroutine | |
MPIAllGather_auto_int | par_internal_int | Subroutine | |
MPIAllGather_auto_int64 | par_internal_int64 | Subroutine | |
MPIAllGather_len | par_internal_int | Interface | |
MPIAllGather_len | par_internal_int64 | Interface | |
MPIAllGather_len | par_internal_doub | Interface | |
MPIAllGather_len | par_internal_comp | Interface | |
MPIAllGather_len | par_internal_arr_int | Interface | |
MPIAllGather_len | par_internal_arr_int64 | Interface | |
MPIAllGather_len | par_internal_arr_doub | Interface | |
MPIAllGather_len | par_internal_arr_comp | Interface | |
MPIAllGather_len | par_internal_arr2_int | Interface | |
MPIAllGather_len | par_internal_arr2_int64 | Interface | |
MPIAllGather_len | par_internal_arr2_doub | Interface | |
MPIAllGather_len | par_internal_arr2_comp | Interface | |
MPIAllGather_len | par_internal_arr3_int | Interface | |
MPIAllGather_len | par_internal_arr3_doub | Interface | |
MPIAllGather_len | par_internal_arr3_comp | Interface | |
MPIAllGather_len | par_internal_arr4_int | Interface | |
MPIAllGather_len | par_internal_arr4_doub | Interface | |
MPIAllGather_len | par_internal_arr4_int64 | Interface | |
MPIAllGather_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllGather_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllGather_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllGather_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllGather_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllGather_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllGather_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllGather_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllGather_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllGather_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllGather_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllGather_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllGather_len_arr_int | par_internal_arr_int | Subroutine | |
MPIAllGather_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllGather_len_comp | par_internal_comp | Subroutine | |
MPIAllGather_len_doub | par_internal_doub | Subroutine | |
MPIAllGather_len_int | par_internal_int | Subroutine | |
MPIAllGather_len_int64 | par_internal_int64 | Subroutine | |
MPIAllGatherLogical | Parallel_neci | Subroutine | |
MPIAllGatherV | par_internal_int | Interface | |
MPIAllGatherV | par_internal_int64 | Interface | |
MPIAllGatherV | par_internal_doub | Interface | |
MPIAllGatherV | par_internal_comp | Interface | |
MPIAllGatherV | par_internal_arr_int | Interface | |
MPIAllGatherV | par_internal_arr_int64 | Interface | |
MPIAllGatherV | par_internal_arr_doub | Interface | |
MPIAllGatherV | par_internal_arr_comp | Interface | |
MPIAllGatherV | par_internal_arr2_int | Interface | |
MPIAllGatherV | par_internal_arr2_int64 | Interface | |
MPIAllGatherV | par_internal_arr2_doub | Interface | |
MPIAllGatherV | par_internal_arr2_comp | Interface | |
MPIAllGatherV | par_internal_arr3_int | Interface | |
MPIAllGatherV | par_internal_arr3_doub | Interface | |
MPIAllGatherV | par_internal_arr3_comp | Interface | |
MPIAllGatherV | par_internal_arr4_int | Interface | |
MPIAllGatherV | par_internal_arr4_doub | Interface | |
MPIAllGatherV | par_internal_arr4_int64 | Interface | |
MPIAllGatherV_auto | par_internal_int | Interface | |
MPIAllGatherV_auto | par_internal_int64 | Interface | |
MPIAllGatherV_auto | par_internal_doub | Interface | |
MPIAllGatherV_auto | par_internal_comp | Interface | |
MPIAllGatherV_auto | par_internal_arr_int | Interface | |
MPIAllGatherV_auto | par_internal_arr_int64 | Interface | |
MPIAllGatherV_auto | par_internal_arr_doub | Interface | |
MPIAllGatherV_auto | par_internal_arr_comp | Interface | |
MPIAllGatherV_auto | par_internal_arr2_int | Interface | |
MPIAllGatherV_auto | par_internal_arr2_int64 | Interface | |
MPIAllGatherV_auto | par_internal_arr2_doub | Interface | |
MPIAllGatherV_auto | par_internal_arr2_comp | Interface | |
MPIAllGatherV_auto | par_internal_arr3_int | Interface | |
MPIAllGatherV_auto | par_internal_arr3_doub | Interface | |
MPIAllGatherV_auto | par_internal_arr3_comp | Interface | |
MPIAllGatherV_auto | par_internal_arr4_int | Interface | |
MPIAllGatherV_auto | par_internal_arr4_doub | Interface | |
MPIAllGatherV_auto | par_internal_arr4_int64 | Interface | |
MPIAllGatherV_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllGatherV_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllGatherV_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllGatherV_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllGatherV_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllGatherV_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllGatherV_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllGatherV_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllGatherV_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllGatherV_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllGatherV_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllGatherV_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllGatherV_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIAllGatherV_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllGatherV_auto_comp | par_internal_comp | Subroutine | |
MPIAllGatherV_auto_doub | par_internal_doub | Subroutine | |
MPIAllGatherV_auto_int | par_internal_int | Subroutine | |
MPIAllGatherV_auto_int64 | par_internal_int64 | Subroutine | |
MPIAllLORLogical | Parallel_neci | Subroutine | |
MPIAllReduce | par_internal_int | Interface | |
MPIAllReduce | par_internal_int64 | Interface | |
MPIAllReduce | par_internal_doub | Interface | |
MPIAllReduce | par_internal_comp | Interface | |
MPIAllReduce | par_internal_arr_int | Interface | |
MPIAllReduce | par_internal_arr_int64 | Interface | |
MPIAllReduce | par_internal_arr_doub | Interface | |
MPIAllReduce | par_internal_arr_comp | Interface | |
MPIAllReduce | par_internal_arr2_int | Interface | |
MPIAllReduce | par_internal_arr2_int64 | Interface | |
MPIAllReduce | par_internal_arr2_doub | Interface | |
MPIAllReduce | par_internal_arr2_comp | Interface | |
MPIAllReduce | par_internal_arr3_int | Interface | |
MPIAllReduce | par_internal_arr3_doub | Interface | |
MPIAllReduce | par_internal_arr3_comp | Interface | |
MPIAllReduce | par_internal_arr4_int | Interface | |
MPIAllReduce | par_internal_arr4_doub | Interface | |
MPIAllReduce | par_internal_arr4_int64 | Interface | |
MPIAllReduce_auto | par_internal_int | Interface | |
MPIAllReduce_auto | par_internal_int64 | Interface | |
MPIAllReduce_auto | par_internal_doub | Interface | |
MPIAllReduce_auto | par_internal_comp | Interface | |
MPIAllReduce_auto | par_internal_arr_int | Interface | |
MPIAllReduce_auto | par_internal_arr_int64 | Interface | |
MPIAllReduce_auto | par_internal_arr_doub | Interface | |
MPIAllReduce_auto | par_internal_arr_comp | Interface | |
MPIAllReduce_auto | par_internal_arr2_int | Interface | |
MPIAllReduce_auto | par_internal_arr2_int64 | Interface | |
MPIAllReduce_auto | par_internal_arr2_doub | Interface | |
MPIAllReduce_auto | par_internal_arr2_comp | Interface | |
MPIAllReduce_auto | par_internal_arr3_int | Interface | |
MPIAllReduce_auto | par_internal_arr3_doub | Interface | |
MPIAllReduce_auto | par_internal_arr3_comp | Interface | |
MPIAllReduce_auto | par_internal_arr4_int | Interface | |
MPIAllReduce_auto | par_internal_arr4_doub | Interface | |
MPIAllReduce_auto | par_internal_arr4_int64 | Interface | |
MPIAllReduce_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllReduce_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllReduce_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllReduce_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllReduce_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllReduce_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllReduce_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllReduce_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllReduce_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllReduce_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllReduce_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllReduce_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllReduce_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIAllReduce_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllReduce_auto_comp | par_internal_comp | Subroutine | |
MPIAllReduce_auto_doub | par_internal_doub | Subroutine | |
MPIAllReduce_auto_int | par_internal_int | Subroutine | |
MPIAllReduce_auto_int64 | par_internal_int64 | Subroutine | |
MPIAllReduce_len | par_internal_int | Interface | |
MPIAllReduce_len | par_internal_int64 | Interface | |
MPIAllReduce_len | par_internal_doub | Interface | |
MPIAllReduce_len | par_internal_comp | Interface | |
MPIAllReduce_len | par_internal_arr_int | Interface | |
MPIAllReduce_len | par_internal_arr_int64 | Interface | |
MPIAllReduce_len | par_internal_arr_doub | Interface | |
MPIAllReduce_len | par_internal_arr_comp | Interface | |
MPIAllReduce_len | par_internal_arr2_int | Interface | |
MPIAllReduce_len | par_internal_arr2_int64 | Interface | |
MPIAllReduce_len | par_internal_arr2_doub | Interface | |
MPIAllReduce_len | par_internal_arr2_comp | Interface | |
MPIAllReduce_len | par_internal_arr3_int | Interface | |
MPIAllReduce_len | par_internal_arr3_doub | Interface | |
MPIAllReduce_len | par_internal_arr3_comp | Interface | |
MPIAllReduce_len | par_internal_arr4_int | Interface | |
MPIAllReduce_len | par_internal_arr4_doub | Interface | |
MPIAllReduce_len | par_internal_arr4_int64 | Interface | |
MPIAllReduce_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllReduce_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllReduce_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllReduce_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllReduce_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllReduce_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllReduce_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllReduce_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllReduce_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllReduce_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllReduce_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllReduce_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllReduce_len_arr_int | par_internal_arr_int | Subroutine | |
MPIAllReduce_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllReduce_len_comp | par_internal_comp | Subroutine | |
MPIAllReduce_len_doub | par_internal_doub | Subroutine | |
MPIAllReduce_len_int | par_internal_int | Subroutine | |
MPIAllReduce_len_int64 | par_internal_int64 | Subroutine | |
MPIAllReduceDatatype | par_internal_int | Interface | |
MPIAllReduceDatatype | par_internal_int64 | Interface | |
MPIAllReduceDatatype | par_internal_doub | Interface | |
MPIAllReduceDatatype | par_internal_comp | Interface | |
MPIAllReduceDatatype | par_internal_arr_int | Interface | |
MPIAllReduceDatatype | par_internal_arr_int64 | Interface | |
MPIAllReduceDatatype | par_internal_arr_doub | Interface | |
MPIAllReduceDatatype | par_internal_arr_comp | Interface | |
MPIAllReduceDatatype | par_internal_arr2_int | Interface | |
MPIAllReduceDatatype | par_internal_arr2_int64 | Interface | |
MPIAllReduceDatatype | par_internal_arr2_doub | Interface | |
MPIAllReduceDatatype | par_internal_arr2_comp | Interface | |
MPIAllReduceDatatype | par_internal_arr3_int | Interface | |
MPIAllReduceDatatype | par_internal_arr3_doub | Interface | |
MPIAllReduceDatatype | par_internal_arr3_comp | Interface | |
MPIAllReduceDatatype | par_internal_arr4_int | Interface | |
MPIAllReduceDatatype | par_internal_arr4_doub | Interface | |
MPIAllReduceDatatype | par_internal_arr4_int64 | Interface | |
MPIAllReduceDatatype_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAllReduceDatatype_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAllReduceDatatype_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAllReduceDatatype_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAllReduceDatatype_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAllReduceDatatype_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAllReduceDatatype_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAllReduceDatatype_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAllReduceDatatype_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAllReduceDatatype_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAllReduceDatatype_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAllReduceDatatype_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAllReduceDatatype_arr_int | par_internal_arr_int | Subroutine | |
MPIAllReduceDatatype_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAllReduceDatatype_comp | par_internal_comp | Subroutine | |
MPIAllReduceDatatype_doub | par_internal_doub | Subroutine | |
MPIAllReduceDatatype_int | par_internal_int | Subroutine | |
MPIAllReduceDatatype_int64 | par_internal_int64 | Subroutine | |
MPIAllreduceRt | MPI_wrapper | Subroutine | |
MPIAlltoAll | par_internal_int | Interface | |
MPIAlltoAll | par_internal_int64 | Interface | |
MPIAlltoAll | par_internal_doub | Interface | |
MPIAlltoAll | par_internal_comp | Interface | |
MPIAlltoAll | par_internal_arr_int | Interface | |
MPIAlltoAll | par_internal_arr_int64 | Interface | |
MPIAlltoAll | par_internal_arr_doub | Interface | |
MPIAlltoAll | par_internal_arr_comp | Interface | |
MPIAlltoAll | par_internal_arr2_int | Interface | |
MPIAlltoAll | par_internal_arr2_int64 | Interface | |
MPIAlltoAll | par_internal_arr2_doub | Interface | |
MPIAlltoAll | par_internal_arr2_comp | Interface | |
MPIAlltoAll | par_internal_arr3_int | Interface | |
MPIAlltoAll | par_internal_arr3_doub | Interface | |
MPIAlltoAll | par_internal_arr3_comp | Interface | |
MPIAlltoAll | par_internal_arr4_int | Interface | |
MPIAlltoAll | par_internal_arr4_doub | Interface | |
MPIAlltoAll | par_internal_arr4_int64 | Interface | |
MPIAlltoAll_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAlltoAll_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAlltoAll_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAlltoAll_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAlltoAll_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAlltoAll_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAlltoAll_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAlltoAll_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAlltoAll_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAlltoAll_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAlltoAll_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAlltoAll_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAlltoAll_arr_int | par_internal_arr_int | Subroutine | |
MPIAlltoAll_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAlltoAll_comp | par_internal_comp | Subroutine | |
MPIAlltoAll_doub | par_internal_doub | Subroutine | |
MPIAlltoAll_int | par_internal_int | Subroutine | |
MPIAlltoAll_int64 | par_internal_int64 | Subroutine | |
MPIAlltoAllV | par_internal_int | Interface | |
MPIAlltoAllV | par_internal_int64 | Interface | |
MPIAlltoAllV | par_internal_doub | Interface | |
MPIAlltoAllV | par_internal_comp | Interface | |
MPIAlltoAllV | par_internal_arr_int | Interface | |
MPIAlltoAllV | par_internal_arr_int64 | Interface | |
MPIAlltoAllV | par_internal_arr_doub | Interface | |
MPIAlltoAllV | par_internal_arr_comp | Interface | |
MPIAlltoAllV | par_internal_arr2_int | Interface | |
MPIAlltoAllV | par_internal_arr2_int64 | Interface | |
MPIAlltoAllV | par_internal_arr2_doub | Interface | |
MPIAlltoAllV | par_internal_arr2_comp | Interface | |
MPIAlltoAllV | par_internal_arr3_int | Interface | |
MPIAlltoAllV | par_internal_arr3_doub | Interface | |
MPIAlltoAllV | par_internal_arr3_comp | Interface | |
MPIAlltoAllV | par_internal_arr4_int | Interface | |
MPIAlltoAllV | par_internal_arr4_doub | Interface | |
MPIAlltoAllV | par_internal_arr4_int64 | Interface | |
MPIAlltoAllV_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIAlltoAllV_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIAlltoAllV_arr2_int | par_internal_arr2_int | Subroutine | |
MPIAlltoAllV_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIAlltoAllV_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIAlltoAllV_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIAlltoAllV_arr3_int | par_internal_arr3_int | Subroutine | |
MPIAlltoAllV_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIAlltoAllV_arr4_int | par_internal_arr4_int | Subroutine | |
MPIAlltoAllV_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIAlltoAllV_arr_comp | par_internal_arr_comp | Subroutine | |
MPIAlltoAllV_arr_doub | par_internal_arr_doub | Subroutine | |
MPIAlltoAllV_arr_int | par_internal_arr_int | Subroutine | |
MPIAlltoAllV_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIAlltoAllV_comp | par_internal_comp | Subroutine | |
MPIAlltoAllV_doub | par_internal_doub | Subroutine | |
MPIAlltoAllV_int | par_internal_int | Subroutine | |
MPIAlltoAllV_int64 | par_internal_int64 | Subroutine | |
MPIBarrier | MPI_wrapper | Subroutine | |
MPIBcast | Parallel_neci | Interface | |
MPIBcast | par_internal_int | Interface | |
MPIBcast | par_internal_int64 | Interface | |
MPIBcast | par_internal_doub | Interface | |
MPIBcast | par_internal_comp | Interface | |
MPIBcast | par_internal_arr_int | Interface | |
MPIBcast | par_internal_arr_int64 | Interface | |
MPIBcast | par_internal_arr_doub | Interface | |
MPIBcast | par_internal_arr_comp | Interface | |
MPIBcast | par_internal_arr2_int | Interface | |
MPIBcast | par_internal_arr2_int64 | Interface | |
MPIBcast | par_internal_arr2_doub | Interface | |
MPIBcast | par_internal_arr2_comp | Interface | |
MPIBcast | par_internal_arr3_int | Interface | |
MPIBcast | par_internal_arr3_doub | Interface | |
MPIBcast | par_internal_arr3_comp | Interface | |
MPIBcast | par_internal_arr4_int | Interface | |
MPIBcast | par_internal_arr4_doub | Interface | |
MPIBcast | par_internal_arr4_int64 | Interface | |
MPIBCast_auto | par_internal_int | Interface | |
MPIBCast_auto | par_internal_int64 | Interface | |
MPIBCast_auto | par_internal_doub | Interface | |
MPIBCast_auto | par_internal_comp | Interface | |
MPIBCast_auto | par_internal_arr_int | Interface | |
MPIBCast_auto | par_internal_arr_int64 | Interface | |
MPIBCast_auto | par_internal_arr_doub | Interface | |
MPIBCast_auto | par_internal_arr_comp | Interface | |
MPIBCast_auto | par_internal_arr2_int | Interface | |
MPIBCast_auto | par_internal_arr2_int64 | Interface | |
MPIBCast_auto | par_internal_arr2_doub | Interface | |
MPIBCast_auto | par_internal_arr2_comp | Interface | |
MPIBCast_auto | par_internal_arr3_int | Interface | |
MPIBCast_auto | par_internal_arr3_doub | Interface | |
MPIBCast_auto | par_internal_arr3_comp | Interface | |
MPIBCast_auto | par_internal_arr4_int | Interface | |
MPIBCast_auto | par_internal_arr4_doub | Interface | |
MPIBCast_auto | par_internal_arr4_int64 | Interface | |
MPIBCast_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIBCast_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIBCast_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIBCast_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIBCast_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIBCast_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIBCast_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIBCast_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIBCast_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIBCast_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIBCast_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIBCast_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIBCast_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIBCast_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIBCast_auto_comp | par_internal_comp | Subroutine | |
MPIBCast_auto_doub | par_internal_doub | Subroutine | |
MPIBCast_auto_int | par_internal_int | Subroutine | |
MPIBCast_auto_int64 | par_internal_int64 | Subroutine | |
MPIBcast_character | Parallel_neci | Subroutine | |
MPIBCast_inter_byte | scalar_shared_memory_mpi_int | Interface | |
MPIBCast_inter_byte | scalar_shared_memory_mpi_int64 | Interface | |
MPIBCast_inter_byte | scalar_shared_memory_mpi_doub | Interface | |
MPIBCast_inter_byte | scalar_shared_memory_mpi_comp | Interface | |
MPIBCast_inter_byte_comp | scalar_shared_memory_mpi_comp | Subroutine | |
MPIBCast_inter_byte_doub | scalar_shared_memory_mpi_doub | Subroutine | |
MPIBCast_inter_byte_int | scalar_shared_memory_mpi_int | Subroutine | |
MPIBCast_inter_byte_int64 | scalar_shared_memory_mpi_int64 | Subroutine | |
MPIBCast_len | par_internal_int | Interface | |
MPIBCast_len | par_internal_int64 | Interface | |
MPIBCast_len | par_internal_doub | Interface | |
MPIBCast_len | par_internal_comp | Interface | |
MPIBCast_len | par_internal_arr_int | Interface | |
MPIBCast_len | par_internal_arr_int64 | Interface | |
MPIBCast_len | par_internal_arr_doub | Interface | |
MPIBCast_len | par_internal_arr_comp | Interface | |
MPIBCast_len | par_internal_arr2_int | Interface | |
MPIBCast_len | par_internal_arr2_int64 | Interface | |
MPIBCast_len | par_internal_arr2_doub | Interface | |
MPIBCast_len | par_internal_arr2_comp | Interface | |
MPIBCast_len | par_internal_arr3_int | Interface | |
MPIBCast_len | par_internal_arr3_doub | Interface | |
MPIBCast_len | par_internal_arr3_comp | Interface | |
MPIBCast_len | par_internal_arr4_int | Interface | |
MPIBCast_len | par_internal_arr4_doub | Interface | |
MPIBCast_len | par_internal_arr4_int64 | Interface | |
MPIBCast_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIBCast_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIBCast_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIBCast_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIBCast_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIBCast_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIBCast_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIBCast_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIBCast_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIBCast_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIBCast_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIBCast_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIBCast_len_arr_int | par_internal_arr_int | Subroutine | |
MPIBCast_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIBCast_len_comp | par_internal_comp | Subroutine | |
MPIBCast_len_doub | par_internal_doub | Subroutine | |
MPIBCast_len_int | par_internal_int | Subroutine | |
MPIBCast_len_int64 | par_internal_int64 | Subroutine | |
MPIBCast_lenroot | par_internal_int | Interface | |
MPIBCast_lenroot | par_internal_int64 | Interface | |
MPIBCast_lenroot | par_internal_doub | Interface | |
MPIBCast_lenroot | par_internal_comp | Interface | |
MPIBCast_lenroot | par_internal_arr_int | Interface | |
MPIBCast_lenroot | par_internal_arr_int64 | Interface | |
MPIBCast_lenroot | par_internal_arr_doub | Interface | |
MPIBCast_lenroot | par_internal_arr_comp | Interface | |
MPIBCast_lenroot | par_internal_arr2_int | Interface | |
MPIBCast_lenroot | par_internal_arr2_int64 | Interface | |
MPIBCast_lenroot | par_internal_arr2_doub | Interface | |
MPIBCast_lenroot | par_internal_arr2_comp | Interface | |
MPIBCast_lenroot | par_internal_arr3_int | Interface | |
MPIBCast_lenroot | par_internal_arr3_doub | Interface | |
MPIBCast_lenroot | par_internal_arr3_comp | Interface | |
MPIBCast_lenroot | par_internal_arr4_int | Interface | |
MPIBCast_lenroot | par_internal_arr4_doub | Interface | |
MPIBCast_lenroot | par_internal_arr4_int64 | Interface | |
MPIBCast_lenroot_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIBCast_lenroot_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIBCast_lenroot_arr2_int | par_internal_arr2_int | Subroutine | |
MPIBCast_lenroot_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIBCast_lenroot_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIBCast_lenroot_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIBCast_lenroot_arr3_int | par_internal_arr3_int | Subroutine | |
MPIBCast_lenroot_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIBCast_lenroot_arr4_int | par_internal_arr4_int | Subroutine | |
MPIBCast_lenroot_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIBCast_lenroot_arr_comp | par_internal_arr_comp | Subroutine | |
MPIBCast_lenroot_arr_doub | par_internal_arr_doub | Subroutine | |
MPIBCast_lenroot_arr_int | par_internal_arr_int | Subroutine | |
MPIBCast_lenroot_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIBCast_lenroot_comp | par_internal_comp | Subroutine | |
MPIBCast_lenroot_doub | par_internal_doub | Subroutine | |
MPIBCast_lenroot_int | par_internal_int | Subroutine | |
MPIBCast_lenroot_int64 | par_internal_int64 | Subroutine | |
MPIBCast_logic | par_internal_int | Interface | |
MPIBCast_logic | par_internal_int64 | Interface | |
MPIBCast_logic | par_internal_doub | Interface | |
MPIBCast_logic | par_internal_comp | Interface | |
MPIBCast_logic | par_internal_arr_int | Interface | |
MPIBCast_logic | par_internal_arr_int64 | Interface | |
MPIBCast_logic | par_internal_arr_doub | Interface | |
MPIBCast_logic | par_internal_arr_comp | Interface | |
MPIBCast_logic | par_internal_arr2_int | Interface | |
MPIBCast_logic | par_internal_arr2_int64 | Interface | |
MPIBCast_logic | par_internal_arr2_doub | Interface | |
MPIBCast_logic | par_internal_arr2_comp | Interface | |
MPIBCast_logic | par_internal_arr3_int | Interface | |
MPIBCast_logic | par_internal_arr3_doub | Interface | |
MPIBCast_logic | par_internal_arr3_comp | Interface | |
MPIBCast_logic | par_internal_arr4_int | Interface | |
MPIBCast_logic | par_internal_arr4_doub | Interface | |
MPIBCast_logic | par_internal_arr4_int64 | Interface | |
MPIBCast_logic_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIBCast_logic_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIBCast_logic_arr2_int | par_internal_arr2_int | Subroutine | |
MPIBCast_logic_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIBCast_logic_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIBCast_logic_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIBCast_logic_arr3_int | par_internal_arr3_int | Subroutine | |
MPIBCast_logic_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIBCast_logic_arr4_int | par_internal_arr4_int | Subroutine | |
MPIBCast_logic_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIBCast_logic_arr_comp | par_internal_arr_comp | Subroutine | |
MPIBCast_logic_arr_doub | par_internal_arr_doub | Subroutine | |
MPIBCast_logic_arr_int | par_internal_arr_int | Subroutine | |
MPIBCast_logic_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIBCast_logic_comp | par_internal_comp | Subroutine | |
MPIBCast_logic_doub | par_internal_doub | Subroutine | |
MPIBCast_logic_int | par_internal_int | Subroutine | |
MPIBCast_logic_int64 | par_internal_int64 | Subroutine | |
MPIBCastLogical | Parallel_neci | Subroutine | |
MPIBCastLogical_logic | Parallel_neci | Subroutine | |
MPIBCastLogicalArr | Parallel_neci | Subroutine | |
MPIBCastLogicalArr_logic | Parallel_neci | Subroutine | |
MPIcollection | Parallel_neci | Subroutine | |
MPICommcreate | MPI_wrapper | Subroutine | |
MPICommGroup | MPI_wrapper | Subroutine | |
MPIEnd | par_internal | Subroutine | |
MPIErr | MPI_wrapper | Subroutine | |
MPIGather | par_internal_int | Interface | |
MPIGather | par_internal_int64 | Interface | |
MPIGather | par_internal_doub | Interface | |
MPIGather | par_internal_comp | Interface | |
MPIGather | par_internal_arr_int | Interface | |
MPIGather | par_internal_arr_int64 | Interface | |
MPIGather | par_internal_arr_doub | Interface | |
MPIGather | par_internal_arr_comp | Interface | |
MPIGather | par_internal_arr2_int | Interface | |
MPIGather | par_internal_arr2_int64 | Interface | |
MPIGather | par_internal_arr2_doub | Interface | |
MPIGather | par_internal_arr2_comp | Interface | |
MPIGather | par_internal_arr3_int | Interface | |
MPIGather | par_internal_arr3_doub | Interface | |
MPIGather | par_internal_arr3_comp | Interface | |
MPIGather | par_internal_arr4_int | Interface | |
MPIGather | par_internal_arr4_doub | Interface | |
MPIGather | par_internal_arr4_int64 | Interface | |
MPIGather_auto | par_internal_int | Interface | |
MPIGather_auto | par_internal_int64 | Interface | |
MPIGather_auto | par_internal_doub | Interface | |
MPIGather_auto | par_internal_comp | Interface | |
MPIGather_auto | par_internal_arr_int | Interface | |
MPIGather_auto | par_internal_arr_int64 | Interface | |
MPIGather_auto | par_internal_arr_doub | Interface | |
MPIGather_auto | par_internal_arr_comp | Interface | |
MPIGather_auto | par_internal_arr2_int | Interface | |
MPIGather_auto | par_internal_arr2_int64 | Interface | |
MPIGather_auto | par_internal_arr2_doub | Interface | |
MPIGather_auto | par_internal_arr2_comp | Interface | |
MPIGather_auto | par_internal_arr3_int | Interface | |
MPIGather_auto | par_internal_arr3_doub | Interface | |
MPIGather_auto | par_internal_arr3_comp | Interface | |
MPIGather_auto | par_internal_arr4_int | Interface | |
MPIGather_auto | par_internal_arr4_doub | Interface | |
MPIGather_auto | par_internal_arr4_int64 | Interface | |
MPIGather_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIGather_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIGather_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIGather_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIGather_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIGather_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIGather_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIGather_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIGather_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIGather_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIGather_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIGather_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIGather_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIGather_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIGather_auto_comp | par_internal_comp | Subroutine | |
MPIGather_auto_doub | par_internal_doub | Subroutine | |
MPIGather_auto_int | par_internal_int | Subroutine | |
MPIGather_auto_int64 | par_internal_int64 | Subroutine | |
MPIGather_hack | MPI_wrapper | Subroutine | |
MPIGather_len | par_internal_int | Interface | |
MPIGather_len | par_internal_int64 | Interface | |
MPIGather_len | par_internal_doub | Interface | |
MPIGather_len | par_internal_comp | Interface | |
MPIGather_len | par_internal_arr_int | Interface | |
MPIGather_len | par_internal_arr_int64 | Interface | |
MPIGather_len | par_internal_arr_doub | Interface | |
MPIGather_len | par_internal_arr_comp | Interface | |
MPIGather_len | par_internal_arr2_int | Interface | |
MPIGather_len | par_internal_arr2_int64 | Interface | |
MPIGather_len | par_internal_arr2_doub | Interface | |
MPIGather_len | par_internal_arr2_comp | Interface | |
MPIGather_len | par_internal_arr3_int | Interface | |
MPIGather_len | par_internal_arr3_doub | Interface | |
MPIGather_len | par_internal_arr3_comp | Interface | |
MPIGather_len | par_internal_arr4_int | Interface | |
MPIGather_len | par_internal_arr4_doub | Interface | |
MPIGather_len | par_internal_arr4_int64 | Interface | |
MPIGather_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIGather_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIGather_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIGather_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIGather_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIGather_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIGather_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIGather_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIGather_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIGather_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIGather_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIGather_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIGather_len_arr_int | par_internal_arr_int | Subroutine | |
MPIGather_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIGather_len_comp | par_internal_comp | Subroutine | |
MPIGather_len_doub | par_internal_doub | Subroutine | |
MPIGather_len_int | par_internal_int | Subroutine | |
MPIGather_len_int64 | par_internal_int64 | Subroutine | |
MPIGatherV | par_internal_int | Interface | |
MPIGatherV | par_internal_int64 | Interface | |
MPIGatherV | par_internal_doub | Interface | |
MPIGatherV | par_internal_comp | Interface | |
MPIGatherV | par_internal_arr_int | Interface | |
MPIGatherV | par_internal_arr_int64 | Interface | |
MPIGatherV | par_internal_arr_doub | Interface | |
MPIGatherV | par_internal_arr_comp | Interface | |
MPIGatherV | par_internal_arr2_int | Interface | |
MPIGatherV | par_internal_arr2_int64 | Interface | |
MPIGatherV | par_internal_arr2_doub | Interface | |
MPIGatherV | par_internal_arr2_comp | Interface | |
MPIGatherV | par_internal_arr3_int | Interface | |
MPIGatherV | par_internal_arr3_doub | Interface | |
MPIGatherV | par_internal_arr3_comp | Interface | |
MPIGatherV | par_internal_arr4_int | Interface | |
MPIGatherV | par_internal_arr4_doub | Interface | |
MPIGatherV | par_internal_arr4_int64 | Interface | |
MPIGatherV_auto2 | par_internal_int | Interface | |
MPIGatherV_auto2 | par_internal_int64 | Interface | |
MPIGatherV_auto2 | par_internal_doub | Interface | |
MPIGatherV_auto2 | par_internal_comp | Interface | |
MPIGatherV_auto2 | par_internal_arr_int | Interface | |
MPIGatherV_auto2 | par_internal_arr_int64 | Interface | |
MPIGatherV_auto2 | par_internal_arr_doub | Interface | |
MPIGatherV_auto2 | par_internal_arr_comp | Interface | |
MPIGatherV_auto2 | par_internal_arr2_int | Interface | |
MPIGatherV_auto2 | par_internal_arr2_int64 | Interface | |
MPIGatherV_auto2 | par_internal_arr2_doub | Interface | |
MPIGatherV_auto2 | par_internal_arr2_comp | Interface | |
MPIGatherV_auto2 | par_internal_arr3_int | Interface | |
MPIGatherV_auto2 | par_internal_arr3_doub | Interface | |
MPIGatherV_auto2 | par_internal_arr3_comp | Interface | |
MPIGatherV_auto2 | par_internal_arr4_int | Interface | |
MPIGatherV_auto2 | par_internal_arr4_doub | Interface | |
MPIGatherV_auto2 | par_internal_arr4_int64 | Interface | |
MPIGatherV_auto2_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIGatherV_auto2_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIGatherV_auto2_arr2_int | par_internal_arr2_int | Subroutine | |
MPIGatherV_auto2_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIGatherV_auto2_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIGatherV_auto2_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIGatherV_auto2_arr3_int | par_internal_arr3_int | Subroutine | |
MPIGatherV_auto2_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIGatherV_auto2_arr4_int | par_internal_arr4_int | Subroutine | |
MPIGatherV_auto2_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIGatherV_auto2_arr_comp | par_internal_arr_comp | Subroutine | |
MPIGatherV_auto2_arr_doub | par_internal_arr_doub | Subroutine | |
MPIGatherV_auto2_arr_int | par_internal_arr_int | Subroutine | |
MPIGatherV_auto2_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIGatherV_auto2_comp | par_internal_comp | Subroutine | |
MPIGatherV_auto2_doub | par_internal_doub | Subroutine | |
MPIGatherV_auto2_int | par_internal_int | Subroutine | |
MPIGatherV_auto2_int64 | par_internal_int64 | Subroutine | |
MPIGroupIncl | MPI_wrapper | Subroutine | |
MPIInit | par_internal | Subroutine | |
MPINodes | par_internal | Subroutine | |
MPIRecv | par_internal_int | Interface | |
MPIRecv | par_internal_int64 | Interface | |
MPIRecv | par_internal_doub | Interface | |
MPIRecv | par_internal_comp | Interface | |
MPIRecv | par_internal_arr_int | Interface | |
MPIRecv | par_internal_arr_int64 | Interface | |
MPIRecv | par_internal_arr_doub | Interface | |
MPIRecv | par_internal_arr_comp | Interface | |
MPIRecv | par_internal_arr2_int | Interface | |
MPIRecv | par_internal_arr2_int64 | Interface | |
MPIRecv | par_internal_arr2_doub | Interface | |
MPIRecv | par_internal_arr2_comp | Interface | |
MPIRecv | par_internal_arr3_int | Interface | |
MPIRecv | par_internal_arr3_doub | Interface | |
MPIRecv | par_internal_arr3_comp | Interface | |
MPIRecv | par_internal_arr4_int | Interface | |
MPIRecv | par_internal_arr4_doub | Interface | |
MPIRecv | par_internal_arr4_int64 | Interface | |
MPIRecv_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIRecv_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIRecv_arr2_int | par_internal_arr2_int | Subroutine | |
MPIRecv_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIRecv_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIRecv_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIRecv_arr3_int | par_internal_arr3_int | Subroutine | |
MPIRecv_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIRecv_arr4_int | par_internal_arr4_int | Subroutine | |
MPIRecv_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIRecv_arr_comp | par_internal_arr_comp | Subroutine | |
MPIRecv_arr_doub | par_internal_arr_doub | Subroutine | |
MPIRecv_arr_int | par_internal_arr_int | Subroutine | |
MPIRecv_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIRecv_comp | par_internal_comp | Subroutine | |
MPIRecv_doub | par_internal_doub | Subroutine | |
MPIRecv_int | par_internal_int | Subroutine | |
MPIRecv_int64 | par_internal_int64 | Subroutine | |
MPIReduce | par_internal_int | Interface | |
MPIReduce | par_internal_int64 | Interface | |
MPIReduce | par_internal_doub | Interface | |
MPIReduce | par_internal_comp | Interface | |
MPIReduce | par_internal_arr_int | Interface | |
MPIReduce | par_internal_arr_int64 | Interface | |
MPIReduce | par_internal_arr_doub | Interface | |
MPIReduce | par_internal_arr_comp | Interface | |
MPIReduce | par_internal_arr2_int | Interface | |
MPIReduce | par_internal_arr2_int64 | Interface | |
MPIReduce | par_internal_arr2_doub | Interface | |
MPIReduce | par_internal_arr2_comp | Interface | |
MPIReduce | par_internal_arr3_int | Interface | |
MPIReduce | par_internal_arr3_doub | Interface | |
MPIReduce | par_internal_arr3_comp | Interface | |
MPIReduce | par_internal_arr4_int | Interface | |
MPIReduce | par_internal_arr4_doub | Interface | |
MPIReduce | par_internal_arr4_int64 | Interface | |
MPIReduce_auto | par_internal_int | Interface | |
MPIReduce_auto | par_internal_int64 | Interface | |
MPIReduce_auto | par_internal_doub | Interface | |
MPIReduce_auto | par_internal_comp | Interface | |
MPIReduce_auto | par_internal_arr_int | Interface | |
MPIReduce_auto | par_internal_arr_int64 | Interface | |
MPIReduce_auto | par_internal_arr_doub | Interface | |
MPIReduce_auto | par_internal_arr_comp | Interface | |
MPIReduce_auto | par_internal_arr2_int | Interface | |
MPIReduce_auto | par_internal_arr2_int64 | Interface | |
MPIReduce_auto | par_internal_arr2_doub | Interface | |
MPIReduce_auto | par_internal_arr2_comp | Interface | |
MPIReduce_auto | par_internal_arr3_int | Interface | |
MPIReduce_auto | par_internal_arr3_doub | Interface | |
MPIReduce_auto | par_internal_arr3_comp | Interface | |
MPIReduce_auto | par_internal_arr4_int | Interface | |
MPIReduce_auto | par_internal_arr4_doub | Interface | |
MPIReduce_auto | par_internal_arr4_int64 | Interface | |
MPIReduce_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIReduce_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIReduce_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIReduce_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIReduce_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIReduce_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIReduce_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIReduce_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIReduce_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIReduce_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIReduce_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIReduce_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIReduce_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIReduce_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIReduce_auto_comp | par_internal_comp | Subroutine | |
MPIReduce_auto_doub | par_internal_doub | Subroutine | |
MPIReduce_auto_int | par_internal_int | Subroutine | |
MPIReduce_auto_int64 | par_internal_int64 | Subroutine | |
MPIReduce_len | par_internal_int | Interface | |
MPIReduce_len | par_internal_int64 | Interface | |
MPIReduce_len | par_internal_doub | Interface | |
MPIReduce_len | par_internal_comp | Interface | |
MPIReduce_len | par_internal_arr_int | Interface | |
MPIReduce_len | par_internal_arr_int64 | Interface | |
MPIReduce_len | par_internal_arr_doub | Interface | |
MPIReduce_len | par_internal_arr_comp | Interface | |
MPIReduce_len | par_internal_arr2_int | Interface | |
MPIReduce_len | par_internal_arr2_int64 | Interface | |
MPIReduce_len | par_internal_arr2_doub | Interface | |
MPIReduce_len | par_internal_arr2_comp | Interface | |
MPIReduce_len | par_internal_arr3_int | Interface | |
MPIReduce_len | par_internal_arr3_doub | Interface | |
MPIReduce_len | par_internal_arr3_comp | Interface | |
MPIReduce_len | par_internal_arr4_int | Interface | |
MPIReduce_len | par_internal_arr4_doub | Interface | |
MPIReduce_len | par_internal_arr4_int64 | Interface | |
MPIReduce_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIReduce_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIReduce_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIReduce_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIReduce_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIReduce_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIReduce_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIReduce_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIReduce_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIReduce_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIReduce_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIReduce_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIReduce_len_arr_int | par_internal_arr_int | Subroutine | |
MPIReduce_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIReduce_len_comp | par_internal_comp | Subroutine | |
MPIReduce_len_doub | par_internal_doub | Subroutine | |
MPIReduce_len_int | par_internal_int | Subroutine | |
MPIReduce_len_int64 | par_internal_int64 | Subroutine | |
MPIScatter | par_internal_int | Interface | |
MPIScatter | par_internal_int64 | Interface | |
MPIScatter | par_internal_doub | Interface | |
MPIScatter | par_internal_comp | Interface | |
MPIScatter | par_internal_arr_int | Interface | |
MPIScatter | par_internal_arr_int64 | Interface | |
MPIScatter | par_internal_arr_doub | Interface | |
MPIScatter | par_internal_arr_comp | Interface | |
MPIScatter | par_internal_arr2_int | Interface | |
MPIScatter | par_internal_arr2_int64 | Interface | |
MPIScatter | par_internal_arr2_doub | Interface | |
MPIScatter | par_internal_arr2_comp | Interface | |
MPIScatter | par_internal_arr3_int | Interface | |
MPIScatter | par_internal_arr3_doub | Interface | |
MPIScatter | par_internal_arr3_comp | Interface | |
MPIScatter | par_internal_arr4_int | Interface | |
MPIScatter | par_internal_arr4_doub | Interface | |
MPIScatter | par_internal_arr4_int64 | Interface | |
MPIScatter_auto | par_internal_int | Interface | |
MPIScatter_auto | par_internal_int64 | Interface | |
MPIScatter_auto | par_internal_doub | Interface | |
MPIScatter_auto | par_internal_comp | Interface | |
MPIScatter_auto | par_internal_arr_int | Interface | |
MPIScatter_auto | par_internal_arr_int64 | Interface | |
MPIScatter_auto | par_internal_arr_doub | Interface | |
MPIScatter_auto | par_internal_arr_comp | Interface | |
MPIScatter_auto | par_internal_arr2_int | Interface | |
MPIScatter_auto | par_internal_arr2_int64 | Interface | |
MPIScatter_auto | par_internal_arr2_doub | Interface | |
MPIScatter_auto | par_internal_arr2_comp | Interface | |
MPIScatter_auto | par_internal_arr3_int | Interface | |
MPIScatter_auto | par_internal_arr3_doub | Interface | |
MPIScatter_auto | par_internal_arr3_comp | Interface | |
MPIScatter_auto | par_internal_arr4_int | Interface | |
MPIScatter_auto | par_internal_arr4_doub | Interface | |
MPIScatter_auto | par_internal_arr4_int64 | Interface | |
MPIScatter_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIScatter_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIScatter_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPIScatter_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIScatter_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIScatter_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIScatter_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPIScatter_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIScatter_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPIScatter_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIScatter_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPIScatter_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPIScatter_auto_arr_int | par_internal_arr_int | Subroutine | |
MPIScatter_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIScatter_auto_comp | par_internal_comp | Subroutine | |
MPIScatter_auto_doub | par_internal_doub | Subroutine | |
MPIScatter_auto_int | par_internal_int | Subroutine | |
MPIScatter_auto_int64 | par_internal_int64 | Subroutine | |
MPIScatter_len | par_internal_int | Interface | |
MPIScatter_len | par_internal_int64 | Interface | |
MPIScatter_len | par_internal_doub | Interface | |
MPIScatter_len | par_internal_comp | Interface | |
MPIScatter_len | par_internal_arr_int | Interface | |
MPIScatter_len | par_internal_arr_int64 | Interface | |
MPIScatter_len | par_internal_arr_doub | Interface | |
MPIScatter_len | par_internal_arr_comp | Interface | |
MPIScatter_len | par_internal_arr2_int | Interface | |
MPIScatter_len | par_internal_arr2_int64 | Interface | |
MPIScatter_len | par_internal_arr2_doub | Interface | |
MPIScatter_len | par_internal_arr2_comp | Interface | |
MPIScatter_len | par_internal_arr3_int | Interface | |
MPIScatter_len | par_internal_arr3_doub | Interface | |
MPIScatter_len | par_internal_arr3_comp | Interface | |
MPIScatter_len | par_internal_arr4_int | Interface | |
MPIScatter_len | par_internal_arr4_doub | Interface | |
MPIScatter_len | par_internal_arr4_int64 | Interface | |
MPIScatter_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIScatter_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIScatter_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPIScatter_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIScatter_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIScatter_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIScatter_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPIScatter_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIScatter_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPIScatter_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIScatter_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPIScatter_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPIScatter_len_arr_int | par_internal_arr_int | Subroutine | |
MPIScatter_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIScatter_len_comp | par_internal_comp | Subroutine | |
MPIScatter_len_doub | par_internal_doub | Subroutine | |
MPIScatter_len_int | par_internal_int | Subroutine | |
MPIScatter_len_int64 | par_internal_int64 | Subroutine | |
MPIScatterV | par_internal_int | Interface | |
MPIScatterV | par_internal_int64 | Interface | |
MPIScatterV | par_internal_doub | Interface | |
MPIScatterV | par_internal_comp | Interface | |
MPIScatterV | par_internal_arr_int | Interface | |
MPIScatterV | par_internal_arr_int64 | Interface | |
MPIScatterV | par_internal_arr_doub | Interface | |
MPIScatterV | par_internal_arr_comp | Interface | |
MPIScatterV | par_internal_arr2_int | Interface | |
MPIScatterV | par_internal_arr2_int64 | Interface | |
MPIScatterV | par_internal_arr2_doub | Interface | |
MPIScatterV | par_internal_arr2_comp | Interface | |
MPIScatterV | par_internal_arr3_int | Interface | |
MPIScatterV | par_internal_arr3_doub | Interface | |
MPIScatterV | par_internal_arr3_comp | Interface | |
MPIScatterV | par_internal_arr4_int | Interface | |
MPIScatterV | par_internal_arr4_doub | Interface | |
MPIScatterV | par_internal_arr4_int64 | Interface | |
MPIScatterV_len2 | par_internal_int | Interface | |
MPIScatterV_len2 | par_internal_int64 | Interface | |
MPIScatterV_len2 | par_internal_doub | Interface | |
MPIScatterV_len2 | par_internal_comp | Interface | |
MPIScatterV_len2 | par_internal_arr_int | Interface | |
MPIScatterV_len2 | par_internal_arr_int64 | Interface | |
MPIScatterV_len2 | par_internal_arr_doub | Interface | |
MPIScatterV_len2 | par_internal_arr_comp | Interface | |
MPIScatterV_len2 | par_internal_arr2_int | Interface | |
MPIScatterV_len2 | par_internal_arr2_int64 | Interface | |
MPIScatterV_len2 | par_internal_arr2_doub | Interface | |
MPIScatterV_len2 | par_internal_arr2_comp | Interface | |
MPIScatterV_len2 | par_internal_arr3_int | Interface | |
MPIScatterV_len2 | par_internal_arr3_doub | Interface | |
MPIScatterV_len2 | par_internal_arr3_comp | Interface | |
MPIScatterV_len2 | par_internal_arr4_int | Interface | |
MPIScatterV_len2 | par_internal_arr4_doub | Interface | |
MPIScatterV_len2 | par_internal_arr4_int64 | Interface | |
MPIScatterV_len2_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPIScatterV_len2_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPIScatterV_len2_arr2_int | par_internal_arr2_int | Subroutine | |
MPIScatterV_len2_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPIScatterV_len2_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPIScatterV_len2_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPIScatterV_len2_arr3_int | par_internal_arr3_int | Subroutine | |
MPIScatterV_len2_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPIScatterV_len2_arr4_int | par_internal_arr4_int | Subroutine | |
MPIScatterV_len2_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPIScatterV_len2_arr_comp | par_internal_arr_comp | Subroutine | |
MPIScatterV_len2_arr_doub | par_internal_arr_doub | Subroutine | |
MPIScatterV_len2_arr_int | par_internal_arr_int | Subroutine | |
MPIScatterV_len2_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPIScatterV_len2_comp | par_internal_comp | Subroutine | |
MPIScatterV_len2_doub | par_internal_doub | Subroutine | |
MPIScatterV_len2_int | par_internal_int | Subroutine | |
MPIScatterV_len2_int64 | par_internal_int64 | Subroutine | |
MPISend | par_internal_int | Interface | |
MPISend | par_internal_int64 | Interface | |
MPISend | par_internal_doub | Interface | |
MPISend | par_internal_comp | Interface | |
MPISend | par_internal_arr_int | Interface | |
MPISend | par_internal_arr_int64 | Interface | |
MPISend | par_internal_arr_doub | Interface | |
MPISend | par_internal_arr_comp | Interface | |
MPISend | par_internal_arr2_int | Interface | |
MPISend | par_internal_arr2_int64 | Interface | |
MPISend | par_internal_arr2_doub | Interface | |
MPISend | par_internal_arr2_comp | Interface | |
MPISend | par_internal_arr3_int | Interface | |
MPISend | par_internal_arr3_doub | Interface | |
MPISend | par_internal_arr3_comp | Interface | |
MPISend | par_internal_arr4_int | Interface | |
MPISend | par_internal_arr4_doub | Interface | |
MPISend | par_internal_arr4_int64 | Interface | |
MPISend_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPISend_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPISend_arr2_int | par_internal_arr2_int | Subroutine | |
MPISend_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPISend_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPISend_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPISend_arr3_int | par_internal_arr3_int | Subroutine | |
MPISend_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPISend_arr4_int | par_internal_arr4_int | Subroutine | |
MPISend_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPISend_arr_comp | par_internal_arr_comp | Subroutine | |
MPISend_arr_doub | par_internal_arr_doub | Subroutine | |
MPISend_arr_int | par_internal_arr_int | Subroutine | |
MPISend_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPISend_comp | par_internal_comp | Subroutine | |
MPISend_doub | par_internal_doub | Subroutine | |
MPISend_int | par_internal_int | Subroutine | |
MPISend_int64 | par_internal_int64 | Subroutine | |
MPIStopAll | par_internal | Subroutine | |
MPISum | par_internal_int | Interface | |
MPISum | par_internal_int64 | Interface | |
MPISum | par_internal_doub | Interface | |
MPISum | par_internal_comp | Interface | |
MPISum | par_internal_arr_int | Interface | |
MPISum | par_internal_arr_int64 | Interface | |
MPISum | par_internal_arr_doub | Interface | |
MPISum | par_internal_arr_comp | Interface | |
MPISum | par_internal_arr2_int | Interface | |
MPISum | par_internal_arr2_int64 | Interface | |
MPISum | par_internal_arr2_doub | Interface | |
MPISum | par_internal_arr2_comp | Interface | |
MPISum | par_internal_arr3_int | Interface | |
MPISum | par_internal_arr3_doub | Interface | |
MPISum | par_internal_arr3_comp | Interface | |
MPISum | par_internal_arr4_int | Interface | |
MPISum | par_internal_arr4_doub | Interface | |
MPISum | par_internal_arr4_int64 | Interface | |
MPISum_auto | par_internal_int | Interface | |
MPISum_auto | par_internal_int64 | Interface | |
MPISum_auto | par_internal_doub | Interface | |
MPISum_auto | par_internal_comp | Interface | |
MPISum_auto | par_internal_arr_int | Interface | |
MPISum_auto | par_internal_arr_int64 | Interface | |
MPISum_auto | par_internal_arr_doub | Interface | |
MPISum_auto | par_internal_arr_comp | Interface | |
MPISum_auto | par_internal_arr2_int | Interface | |
MPISum_auto | par_internal_arr2_int64 | Interface | |
MPISum_auto | par_internal_arr2_doub | Interface | |
MPISum_auto | par_internal_arr2_comp | Interface | |
MPISum_auto | par_internal_arr3_int | Interface | |
MPISum_auto | par_internal_arr3_doub | Interface | |
MPISum_auto | par_internal_arr3_comp | Interface | |
MPISum_auto | par_internal_arr4_int | Interface | |
MPISum_auto | par_internal_arr4_doub | Interface | |
MPISum_auto | par_internal_arr4_int64 | Interface | |
MPISum_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPISum_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPISum_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPISum_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPISum_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPISum_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPISum_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPISum_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPISum_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPISum_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPISum_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPISum_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPISum_auto_arr_int | par_internal_arr_int | Subroutine | |
MPISum_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPISum_auto_comp | par_internal_comp | Subroutine | |
MPISum_auto_doub | par_internal_doub | Subroutine | |
MPISum_auto_int | par_internal_int | Subroutine | |
MPISum_auto_int64 | par_internal_int64 | Subroutine | |
MPISum_len | par_internal_int | Interface | |
MPISum_len | par_internal_int64 | Interface | |
MPISum_len | par_internal_doub | Interface | |
MPISum_len | par_internal_comp | Interface | |
MPISum_len | par_internal_arr_int | Interface | |
MPISum_len | par_internal_arr_int64 | Interface | |
MPISum_len | par_internal_arr_doub | Interface | |
MPISum_len | par_internal_arr_comp | Interface | |
MPISum_len | par_internal_arr2_int | Interface | |
MPISum_len | par_internal_arr2_int64 | Interface | |
MPISum_len | par_internal_arr2_doub | Interface | |
MPISum_len | par_internal_arr2_comp | Interface | |
MPISum_len | par_internal_arr3_int | Interface | |
MPISum_len | par_internal_arr3_doub | Interface | |
MPISum_len | par_internal_arr3_comp | Interface | |
MPISum_len | par_internal_arr4_int | Interface | |
MPISum_len | par_internal_arr4_doub | Interface | |
MPISum_len | par_internal_arr4_int64 | Interface | |
MPISum_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPISum_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPISum_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPISum_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPISum_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPISum_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPISum_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPISum_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPISum_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPISum_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPISum_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPISum_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPISum_len_arr_int | par_internal_arr_int | Subroutine | |
MPISum_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPISum_len_comp | par_internal_comp | Subroutine | |
MPISum_len_doub | par_internal_doub | Subroutine | |
MPISum_len_int | par_internal_int | Subroutine | |
MPISum_len_int64 | par_internal_int64 | Subroutine | |
MPISumAll | par_internal_int | Interface | |
MPISumAll | par_internal_int64 | Interface | |
MPISumAll | par_internal_doub | Interface | |
MPISumAll | par_internal_comp | Interface | |
MPISumAll | par_internal_arr_int | Interface | |
MPISumAll | par_internal_arr_int64 | Interface | |
MPISumAll | par_internal_arr_doub | Interface | |
MPISumAll | par_internal_arr_comp | Interface | |
MPISumAll | par_internal_arr2_int | Interface | |
MPISumAll | par_internal_arr2_int64 | Interface | |
MPISumAll | par_internal_arr2_doub | Interface | |
MPISumAll | par_internal_arr2_comp | Interface | |
MPISumAll | par_internal_arr3_int | Interface | |
MPISumAll | par_internal_arr3_doub | Interface | |
MPISumAll | par_internal_arr3_comp | Interface | |
MPISumAll | par_internal_arr4_int | Interface | |
MPISumAll | par_internal_arr4_doub | Interface | |
MPISumAll | par_internal_arr4_int64 | Interface | |
MPISumAll_auto | par_internal_int | Interface | |
MPISumAll_auto | par_internal_int64 | Interface | |
MPISumAll_auto | par_internal_doub | Interface | |
MPISumAll_auto | par_internal_comp | Interface | |
MPISumAll_auto | par_internal_arr_int | Interface | |
MPISumAll_auto | par_internal_arr_int64 | Interface | |
MPISumAll_auto | par_internal_arr_doub | Interface | |
MPISumAll_auto | par_internal_arr_comp | Interface | |
MPISumAll_auto | par_internal_arr2_int | Interface | |
MPISumAll_auto | par_internal_arr2_int64 | Interface | |
MPISumAll_auto | par_internal_arr2_doub | Interface | |
MPISumAll_auto | par_internal_arr2_comp | Interface | |
MPISumAll_auto | par_internal_arr3_int | Interface | |
MPISumAll_auto | par_internal_arr3_doub | Interface | |
MPISumAll_auto | par_internal_arr3_comp | Interface | |
MPISumAll_auto | par_internal_arr4_int | Interface | |
MPISumAll_auto | par_internal_arr4_doub | Interface | |
MPISumAll_auto | par_internal_arr4_int64 | Interface | |
MPISumAll_auto_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPISumAll_auto_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPISumAll_auto_arr2_int | par_internal_arr2_int | Subroutine | |
MPISumAll_auto_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPISumAll_auto_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPISumAll_auto_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPISumAll_auto_arr3_int | par_internal_arr3_int | Subroutine | |
MPISumAll_auto_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPISumAll_auto_arr4_int | par_internal_arr4_int | Subroutine | |
MPISumAll_auto_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPISumAll_auto_arr_comp | par_internal_arr_comp | Subroutine | |
MPISumAll_auto_arr_doub | par_internal_arr_doub | Subroutine | |
MPISumAll_auto_arr_int | par_internal_arr_int | Subroutine | |
MPISumAll_auto_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPISumAll_auto_comp | par_internal_comp | Subroutine | |
MPISumAll_auto_doub | par_internal_doub | Subroutine | |
MPISumAll_auto_int | par_internal_int | Subroutine | |
MPISumAll_auto_int64 | par_internal_int64 | Subroutine | |
MPISumAll_len | par_internal_int | Interface | |
MPISumAll_len | par_internal_int64 | Interface | |
MPISumAll_len | par_internal_doub | Interface | |
MPISumAll_len | par_internal_comp | Interface | |
MPISumAll_len | par_internal_arr_int | Interface | |
MPISumAll_len | par_internal_arr_int64 | Interface | |
MPISumAll_len | par_internal_arr_doub | Interface | |
MPISumAll_len | par_internal_arr_comp | Interface | |
MPISumAll_len | par_internal_arr2_int | Interface | |
MPISumAll_len | par_internal_arr2_int64 | Interface | |
MPISumAll_len | par_internal_arr2_doub | Interface | |
MPISumAll_len | par_internal_arr2_comp | Interface | |
MPISumAll_len | par_internal_arr3_int | Interface | |
MPISumAll_len | par_internal_arr3_doub | Interface | |
MPISumAll_len | par_internal_arr3_comp | Interface | |
MPISumAll_len | par_internal_arr4_int | Interface | |
MPISumAll_len | par_internal_arr4_doub | Interface | |
MPISumAll_len | par_internal_arr4_int64 | Interface | |
MPISumAll_len_arr2_comp | par_internal_arr2_comp | Subroutine | |
MPISumAll_len_arr2_doub | par_internal_arr2_doub | Subroutine | |
MPISumAll_len_arr2_int | par_internal_arr2_int | Subroutine | |
MPISumAll_len_arr2_int64 | par_internal_arr2_int64 | Subroutine | |
MPISumAll_len_arr3_comp | par_internal_arr3_comp | Subroutine | |
MPISumAll_len_arr3_doub | par_internal_arr3_doub | Subroutine | |
MPISumAll_len_arr3_int | par_internal_arr3_int | Subroutine | |
MPISumAll_len_arr4_doub | par_internal_arr4_doub | Subroutine | |
MPISumAll_len_arr4_int | par_internal_arr4_int | Subroutine | |
MPISumAll_len_arr4_int64 | par_internal_arr4_int64 | Subroutine | |
MPISumAll_len_arr_comp | par_internal_arr_comp | Subroutine | |
MPISumAll_len_arr_doub | par_internal_arr_doub | Subroutine | |
MPISumAll_len_arr_int | par_internal_arr_int | Subroutine | |
MPISumAll_len_arr_int64 | par_internal_arr_int64 | Subroutine | |
MPISumAll_len_comp | par_internal_comp | Subroutine | |
MPISumAll_len_doub | par_internal_doub | Subroutine | |
MPISumAll_len_int | par_internal_int | Subroutine | |
MPISumAll_len_int64 | par_internal_int64 | Subroutine | |
mult_ham_vector_real_ss | davidson_semistoch | Subroutine | |
mult_hamil_vector_direct_ci | hamiltonian_linalg | Interface | |
mult_hamil_vector_direct_ci_complex | hamiltonian_linalg | Subroutine | |
mult_hamil_vector_direct_ci_real | hamiltonian_linalg | Subroutine | |
mult_hamil_vector_par_sparse | hamiltonian_linalg | Interface | |
mult_hamil_vector_par_sparse_complex | hamiltonian_linalg | Subroutine | |
mult_hamil_vector_par_sparse_real | hamiltonian_linalg | Subroutine | |
mult_hamil_vector_sparse | hamiltonian_linalg | Interface | |
mult_hamil_vector_sparse_complex | hamiltonian_linalg | Subroutine | |
mult_hamil_vector_sparse_real | hamiltonian_linalg | Subroutine | |
mult_SpinProj_t_int | orb_idx_mod | Function | |
multiply_hamil_and_vector | hamiltonian_linalg | Interface | |
multiply_hamil_and_vector_complex | hamiltonian_linalg | Subroutine | |
multiply_hamil_and_vector_full | hamiltonian_linalg | Interface | |
multiply_hamil_and_vector_full_complex | hamiltonian_linalg | Subroutine | |
multiply_hamil_and_vector_full_real | hamiltonian_linalg | Subroutine | |
multiply_hamil_and_vector_real | hamiltonian_linalg | Subroutine | |
multiply_hamil_and_vector_ss | davidson_semistoch | Interface | |
my_close | input_parser_mod | Subroutine | Close the file. |
MY_HPSI | matmul_mod | Subroutine | |
my_minloc | matrix_util | Function | |
my_minloc | matrix_util | Function | |
my_minval | matrix_util | Function | |
my_minval | matrix_util | Function | |
my_rewind | input_parser_mod | Subroutine | Rewind the file |
n_compositions | gasci_supergroup_index | Function | Return the number of compositions for k summands and a sum of n Read more… |
near_zero | basic_float_math | Interface | |
near_zero_complex_dp | basic_float_math | Function | |
near_zero_complex_sp | basic_float_math | Function | |
near_zero_real_dp | basic_float_math | Function | |
near_zero_real_sp | basic_float_math | Function | |
neci_backtrace | error_handling_neci | Interface | |
neci_backtrace | error_handling_neci | Interface | |
NECI_BANDM | frsblk_mod | Subroutine | |
neci_etime | util_mod | Function | |
neci_flush | error_handling_neci | Interface | |
neci_flush | error_handling_neci | Interface | |
NECI_FRSBLK | frsblk_mod | Subroutine | |
NECI_FRSBLKH | frsblk_mod | Subroutine | |
neci_getarg | util_mod.F90 | Subroutine | |
NECI_HPSI | frsblk_mod | Subroutine | |
neci_iargc | util_mod.F90 | Function | |
NECI_ICOPY | util_mod | Subroutine | |
NECI_JACOBI | frsblk_mod | Subroutine | |
NECI_KRYREF | frsblk_mod | Subroutine | |
NECI_MGS | frsblk_mod | Subroutine | |
NECI_MY_GSORTHO | frsblk_mod | Subroutine | |
NECI_OVLAP | frsblk_mod | Subroutine | |
NECI_PRJCNV | frsblk_mod | Subroutine | |
NECI_PRPKRV | frsblk_mod | Subroutine | |
NECI_PUTTAB | frsblk_mod | Subroutine | |
NECI_PUTTMAT | frsblk_mod | Subroutine | |
NECI_REORDER | frsblk_mod | Subroutine | |
NECI_RGS | frsblk_mod | Subroutine | |
NECI_ROTATE | frsblk_mod | Subroutine | |
NECI_RSDBLK | frsblk_mod | Subroutine | |
NECI_SETUP_MATRIX | frsblk_mod | Subroutine | |
neci_sigint | neci_signals | Subroutine | |
neci_sigint | neci_signals | Subroutine | |
NECI_UINV | frsblk_mod | Subroutine | |
NECI_WRITE_MATRIX | frsblk_mod | Subroutine | |
NECICalcEnd | NECICore.F90 | Subroutine | |
NECICalcInit | NECICore.F90 | Subroutine | we prepare the contribution of the 2 body transcorrelated operator Read more… |
NECICodeEnd | NECICore.F90 | Subroutine | |
NECICodeInit | NECICore.F90 | Subroutine | |
NECICore | NECICore.F90 | Subroutine | |
necicore | NECI | Interface | |
NECImain | molcas_interface.F90 | Subroutine | |
NECIReceiveVASPData | vasp_interface | Subroutine | |
need_load_balancing | load_balance | Function | 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_t | orb_idx_mod | Function | |
negScaleFunction | fcimc_pointed_fns | Function | |
neq_CSF_Info_t | guga_bitRepOps | Function | |
neq_EnumBase_t | util_mod | Function | |
neq_SpatOrbIdx_t | orb_idx_mod | Function | |
neq_SpinOrbIdx_t | orb_idx_mod | Function | |
neq_SpinProj_t_SpinProj_t | orb_idx_mod | Function | |
neq_Token_t | fortran_strings | Function | |
neq_Token_t | fortran_strings | Function | |
new_child_stats_normal | fcimc_pointed_fns | Subroutine | |
new_CSF_Info_t | guga_bitRepOps | Subroutine | |
new_info_table | guga_pchb_class | Subroutine | |
NewParentDet | SymExcit4 | Subroutine | |
NEWTMatInd | OneEInts | Function | |
next | input_parser_mod | Function | Return the next Token and increment the iterator. Read more… |
next_composition | gasci_supergroup_index | Function | Return the next composition. Read more… |
next_supergroup | gasci_supergroup_index | Function | Return the next supergoup |
nextline | input_parser_mod | Function | Return if the next line can be read. It is written to the out-argument. Read more… |
nI_invariant_ladder_op_exc | SD_spin_purification_mod | Interface | |
nI_invariant_ladder_op_exc_Excite_1_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_ladder_op_exc_Excite_2_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_ladder_op_exc_Excite_3_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_S2_expval_exc | SD_spin_purification_mod | Interface | |
nI_invariant_S2_expval_exc_Excite_1_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_S2_expval_exc_Excite_2_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_S2_expval_exc_Excite_3_t | SD_spin_purification_mod | Function | Evaluates
|
nI_invariant_sltcnd_2_base | sltcnd_mod | Function | |
nI_invariant_sltcnd_2_purify_spin | sltcnd_mod | Function | |
nI_invariant_sltcnd_3_base | sltcnd_mod | Function | |
nI_invariant_sltcnd_excit | sltcnd_mod | Interface | |
norm | matrix_util | Function | |
norm | matrix_util | Function | |
norm_cmplx | matrix_util | Function | |
norm_cmplx | matrix_util | Function | |
normalize_gf_overlap | real_time_procs | Subroutine | |
null_encode_child | fcimc_pointed_fns | Subroutine | |
nullify_ilut | bit_reps | Subroutine | |
nullify_ilut_part | bit_reps | Subroutine | |
nullUMat | UMatCache | Function | |
numBasisIndices | UMatCache | Function | |
obtain_h2_psi | verlet_aux | Subroutine | |
occupation_allowed | excitation_types | Interface | Return true if the excitation is allowed by occupation of the starting determinant Read more… |
occupation_allowed_Excite_0_t | excitation_types | Function | |
occupation_allowed_Excite_1_t | excitation_types | Function | |
occupation_allowed_Excite_2_t | excitation_types | Function | |
occupation_allowed_Excite_3_t | excitation_types | Function | |
oldLMatInd | lMat_indexing | Function | |
on_line_2d | lattice_mod | Function | |
one_elec_int | rdm_integral_fns | Function | |
open | LMat_class | Subroutine | 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_stats | fcimc_output | Subroutine | |
open_new_file | util_mod | Subroutine | |
open_pops_head | PopsfileMod | Subroutine | |
open_replica_est_file | replica_estimates | Subroutine | |
open_shell_product | lattice_models_utils | Function | |
open_state_file | fcimc_output | Subroutine | |
openTauContourFile | real_time_procs | Subroutine | |
operator (.complement.) | sets_mod | Interface | Calculate the complement A / B |
operator(.arrgt.) | util_mod_comparisons_int | Interface | |
operator(.arrgt.) | util_mod_comparisons_int64 | Interface | |
operator(.arrgt.) | util_mod_comparisons_real | Interface | |
operator(.arrgt.) | util_mod_comparisons_doub | Interface | |
operator(.arrgt.) | util_mod_comparisons_sym | Interface | |
operator(.arrgt.) | util_mod_comparisons_spp | Interface | |
operator(.arrlt.) | util_mod_comparisons_int | Interface | |
operator(.arrlt.) | util_mod_comparisons_int64 | Interface | |
operator(.arrlt.) | util_mod_comparisons_real | Interface | |
operator(.arrlt.) | util_mod_comparisons_doub | Interface | |
operator(.arrlt.) | util_mod_comparisons_sym | Interface | |
operator(.arrlt.) | util_mod_comparisons_spp | Interface | |
operator(.cap.) | sets_mod | Interface | Calculate the intersection A ∩ B |
operator(.div.) | util_mod | Interface | |
operator(.eq.) | SystemData | Interface | |
operator(.eq.) | SymData | Interface | |
operator(.gt.) | SystemData | Interface | |
operator(.gt.) | SymData | Interface | |
operator(.gt.) | sort_mod_int | Interface | |
operator(.gt.) | sort_mod_int64 | Interface | |
operator(.gt.) | sort_mod_doub | Interface | |
operator(.gt.) | sort_mod_sym | Interface | |
operator(.gt.) | sort_mod_sympairprod | Interface | |
operator(.gt.) | sort_mod_cmplx | Interface | |
operator(.gt.) | sort_mod_a_i | Interface | |
operator(.gt.) | sort_mod_a_i64 | Interface | |
operator(.gt.) | sort_mod_a_i64_custom | Interface | |
operator(.gt.) | sort_mod_a_i_custom | Interface | |
operator(.gt.) | sort_mod_a_d | Interface | |
operator(.gt.) | sort_mod_i_i | Interface | |
operator(.gt.) | sort_mod_i_d | Interface | |
operator(.gt.) | sort_mod_i_a_i | Interface | |
operator(.gt.) | sort_mod_i_a_i64 | Interface | |
operator(.gt.) | sort_mod_i_a_d | Interface | |
operator(.gt.) | sort_mod_i_a_c | Interface | |
operator(.gt.) | sort_mod_d_i | Interface | |
operator(.gt.) | sort_mod_d_d | Interface | |
operator(.gt.) | sort_mod_d_i64 | Interface | |
operator(.gt.) | sort_mod_d_a_i | Interface | |
operator(.gt.) | sort_mod_d_a_i64 | Interface | |
operator(.gt.) | sort_mod_d_a_d | Interface | |
operator(.gt.) | sort_mod_sym_a_i | Interface | |
operator(.gt.) | sort_mod_sym_a_i64 | Interface | |
operator(.gt.) | sort_mod_i64_i64 | Interface | |
operator(.gt.) | sort_mod_i64_d | Interface | |
operator(.gt.) | sort_mod_i64_a_i | Interface | |
operator(.gt.) | sort_mod_int64_arr_int64 | Interface | |
operator(.gt.) | sort_mod_i64_a_d | Interface | |
operator(.gt.) | sort_mod_i64_a_c | Interface | |
operator(.gt.) | sort_mod_i_d_d | Interface | |
operator(.gt.) | sort_mod_i64_d_d | Interface | |
operator(.gt.) | sort_mod_i_a_i_d_i | Interface | |
operator(.gt.) | sort_mod_i64_a_i64_d_i64 | Interface | |
operator(.gt.) | sort_mod_i_a_i64_d_i | Interface | |
operator(.gt.) | sort_mod_i64_a_i_d_i64 | Interface | |
operator(.gt.) | sort_mod_a_i_a_i | Interface | |
operator(.gt.) | sort_mod_a_i_a_i_custom | Interface | |
operator(.gt.) | sort_mod_a_i_a_d | Interface | |
operator(.gt.) | sort_mod_a_i_i | Interface | |
operator(.gt.) | sort_mod_a_i_d | Interface | |
operator(.gt.) | sort_mod_a_i64_a_i64 | Interface | |
operator(.gt.) | sort_mod_a_i64_a_i64_custom | Interface | |
operator(.gt.) | sort_mod_a_i64_a_d | Interface | |
operator(.gt.) | sort_mod_a_i64_a_d_custom | Interface | |
operator(.gt.) | sort_mod_a_i64_i | Interface | |
operator(.gt.) | sort_mod_a_i64_i64 | Interface | |
operator(.gt.) | sort_mod_a_i64_d | Interface | |
operator(.gt.) | sort_mod_a_d_d | Interface | |
operator(.gt.) | sort_mod_a_d_i | Interface | |
operator(.gt.) | sort_mod_a_d_a_d | Interface | |
operator(.gt.) | sort_mod_a_d_a_i | Interface | |
operator(.gt.) | sort_mod_a_d_a_i64 | Interface | |
operator(.gt.) | sort_mod_a_i_i_d | Interface | |
operator(.gt.) | sort_mod_a_i_i64_d | Interface | |
operator(.gt.) | sort_mod_a_i64_i_d | Interface | |
operator(.gt.) | sort_mod_a_i64_d_d | Interface | |
operator(.gt.) | sort_mod_a_i64_i64_d | Interface | |
operator(.gt.) | sort_mod_i_a_i64_l | Interface | |
operator(.gt.) | sort_mod_i64_a_i64_l | Interface | |
operator(.gt.) | sort_mod_i_a_i_d | Interface | |
operator(.gt.) | sort_mod_i64_a_i_d | Interface | |
operator(.gt.) | sort_mod_i_a_i64_d | Interface | |
operator(.gt.) | sort_mod_i64_a_i64_d | Interface | |
operator(.gt.) | sort_mod_d_d_d | Interface | |
operator(.gt.) | sort_mod_d_a_d_i | Interface | |
operator(.gt.) | sort_mod_d_a_d_i64 | Interface | |
operator(.gt.) | sort_mod_c_c_c | Interface | |
operator(.gt.) | sort_mod_i_i_i64_i | Interface | |
operator(.gt.) | sort_mod_d_d_d_i | Interface | |
operator(.gt.) | sort_mod_d_d_d_i64 | Interface | |
operator(.gt.) | sort_mod_i64_i_i_i | Interface | |
operator(.gt.) | sort_mod_a_i64_i_d_i | Interface | |
operator(.gt.) | sort_mod_a_i64_i64_d_i64 | Interface | |
operator(.gt.) | sort_mod_a_i_i_d_i | Interface | |
operator(.gt.) | sort_mod_a_i_i64_d_i64 | Interface | |
operator(.gt.) | sort_mod_i64_i64_i_i_i | Interface | |
operator(.implies.) | util_mod | Interface | |
operator(.in.) | fortran_strings | Interface | |
operator(.in.) | fortran_strings | Interface | |
operator(.in.) | sets_mod | Interface | Check if element is contained in set. |
operator(.isclose.) | basic_float_math | Interface | |
operator(.lt.) | SystemData | Interface | |
operator(.lt.) | SymData | Interface | |
operator(.lt.) | sort_mod_int | Interface | |
operator(.lt.) | sort_mod_int64 | Interface | |
operator(.lt.) | sort_mod_doub | Interface | |
operator(.lt.) | sort_mod_sym | Interface | |
operator(.lt.) | sort_mod_sympairprod | Interface | |
operator(.lt.) | sort_mod_cmplx | Interface | |
operator(.lt.) | sort_mod_a_i | Interface | |
operator(.lt.) | sort_mod_a_i64 | Interface | |
operator(.lt.) | sort_mod_a_i64_custom | Interface | |
operator(.lt.) | sort_mod_a_i_custom | Interface | |
operator(.lt.) | sort_mod_a_d | Interface | |
operator(.lt.) | sort_mod_i_i | Interface | |
operator(.lt.) | sort_mod_i_d | Interface | |
operator(.lt.) | sort_mod_i_a_i | Interface | |
operator(.lt.) | sort_mod_i_a_i64 | Interface | |
operator(.lt.) | sort_mod_i_a_d | Interface | |
operator(.lt.) | sort_mod_i_a_c | Interface | |
operator(.lt.) | sort_mod_d_i | Interface | |
operator(.lt.) | sort_mod_d_d | Interface | |
operator(.lt.) | sort_mod_d_i64 | Interface | |
operator(.lt.) | sort_mod_d_a_i | Interface | |
operator(.lt.) | sort_mod_d_a_i64 | Interface | |
operator(.lt.) | sort_mod_d_a_d | Interface | |
operator(.lt.) | sort_mod_sym_a_i | Interface | |
operator(.lt.) | sort_mod_sym_a_i64 | Interface | |
operator(.lt.) | sort_mod_i64_i64 | Interface | |
operator(.lt.) | sort_mod_i64_d | Interface | |
operator(.lt.) | sort_mod_i64_a_i | Interface | |
operator(.lt.) | sort_mod_int64_arr_int64 | Interface | |
operator(.lt.) | sort_mod_i64_a_d | Interface | |
operator(.lt.) | sort_mod_i64_a_c | Interface | |
operator(.lt.) | sort_mod_i_d_d | Interface | |
operator(.lt.) | sort_mod_i64_d_d | Interface | |
operator(.lt.) | sort_mod_i_a_i_d_i | Interface | |
operator(.lt.) | sort_mod_i64_a_i64_d_i64 | Interface | |
operator(.lt.) | sort_mod_i_a_i64_d_i | Interface | |
operator(.lt.) | sort_mod_i64_a_i_d_i64 | Interface | |
operator(.lt.) | sort_mod_a_i_a_i | Interface | |
operator(.lt.) | sort_mod_a_i_a_i_custom | Interface | |
operator(.lt.) | sort_mod_a_i_a_d | Interface | |
operator(.lt.) | sort_mod_a_i_i | Interface | |
operator(.lt.) | sort_mod_a_i_d | Interface | |
operator(.lt.) | sort_mod_a_i64_a_i64 | Interface | |
operator(.lt.) | sort_mod_a_i64_a_i64_custom | Interface | |
operator(.lt.) | sort_mod_a_i64_a_d | Interface | |
operator(.lt.) | sort_mod_a_i64_a_d_custom | Interface | |
operator(.lt.) | sort_mod_a_i64_i | Interface | |
operator(.lt.) | sort_mod_a_i64_i64 | Interface | |
operator(.lt.) | sort_mod_a_i64_d | Interface | |
operator(.lt.) | sort_mod_a_d_d | Interface | |
operator(.lt.) | sort_mod_a_d_i | Interface | |
operator(.lt.) | sort_mod_a_d_a_d | Interface | |
operator(.lt.) | sort_mod_a_d_a_i | Interface | |
operator(.lt.) | sort_mod_a_d_a_i64 | Interface | |
operator(.lt.) | sort_mod_a_i_i_d | Interface | |
operator(.lt.) | sort_mod_a_i_i64_d | Interface | |
operator(.lt.) | sort_mod_a_i64_i_d | Interface | |
operator(.lt.) | sort_mod_a_i64_d_d | Interface | |
operator(.lt.) | sort_mod_a_i64_i64_d | Interface | |
operator(.lt.) | sort_mod_i_a_i64_l | Interface | |
operator(.lt.) | sort_mod_i64_a_i64_l | Interface | |
operator(.lt.) | sort_mod_i_a_i_d | Interface | |
operator(.lt.) | sort_mod_i64_a_i_d | Interface | |
operator(.lt.) | sort_mod_i_a_i64_d | Interface | |
operator(.lt.) | sort_mod_i64_a_i64_d | Interface | |
operator(.lt.) | sort_mod_d_d_d | Interface | |
operator(.lt.) | sort_mod_d_a_d_i | Interface | |
operator(.lt.) | sort_mod_d_a_d_i64 | Interface | |
operator(.lt.) | sort_mod_c_c_c | Interface | |
operator(.lt.) | sort_mod_i_i_i64_i | Interface | |
operator(.lt.) | sort_mod_d_d_d_i | Interface | |
operator(.lt.) | sort_mod_d_d_d_i64 | Interface | |
operator(.lt.) | sort_mod_i64_i_i_i | Interface | |
operator(.lt.) | sort_mod_a_i64_i_d_i | Interface | |
operator(.lt.) | sort_mod_a_i64_i64_d_i64 | Interface | |
operator(.lt.) | sort_mod_a_i_i_d_i | Interface | |
operator(.lt.) | sort_mod_a_i_i64_d_i64 | Interface | |
operator(.lt.) | sort_mod_i64_i64_i_i_i | Interface | |
operator(.ne.) | SystemData | Interface | |
operator(.ne.) | SymData | Interface | |
operator(.notin.) | sets_mod | Interface | Check if element is not contained in set. |
operator(.U.) | sets_mod | Interface | Calculate the union A ∪ B |
operator(/=) | orb_idx_mod | Interface | |
operator(==) | orb_idx_mod | Interface | |
opp_spin_pair_contrib | excit_gens_int_weighted | Function | |
optimize_hubbard_time_step | tau_search_hist | Subroutine | |
optimize_hubbard_time_step | tau_search_hist | Subroutine | |
order_one_rdm | rdm_nat_orbs | Subroutine | |
order_quad_indices_2_2 | cc_amplitudes | Subroutine | |
order_quad_indices_3_1 | cc_amplitudes | Subroutine | |
ORDERBASIS | Determinants | Subroutine | |
ORDERBASISHF | hfbasis_mod | Subroutine | |
OrderCoeffT1 | NatOrbsMod | Subroutine | |
orthogonalise_against_previous_basis_vectors | hamiltonian_linalg | Subroutine | |
orthogonalise_replica_pairs | orthogonalise | Subroutine | |
orthogonalise_replicas | orthogonalise | Subroutine | |
orthogonalise_replicas_2runs | orthogonalise | Subroutine | |
orthogonalise_replicas_lowdin | orthogonalise | Subroutine | |
output_2rdm_wrapper | rdm_finalising | Subroutine | |
output_average_kp_matrix | kp_fciqmc_procs | Subroutine | |
output_ci_coeff | sdt_amplitudes | Subroutine | |
output_diagnostics | fcimc_iter_utils | Subroutine | |
output_exact_spectrum | exact_diag | Subroutine | |
output_ftlm | ftlm_neci | Subroutine | |
output_kp_matrices | kp_fciqmc_procs | Subroutine | |
output_kp_matrices_wrapper | kp_fciqmc_procs | Subroutine | |
output_molcas_rdms | guga_rdm | Subroutine | Print spin-free GUGA RDMs directly in Molcas format |
output_reference_space | adi_references | Subroutine | |
output_spectrum | spectral_lanczos | Subroutine | |
ov_space_ind | RPA_Mod | Function | |
pairSwap | util_mod | Subroutine | |
Par2vSum | Parallel_Calc | Subroutine | |
ParMP2 | Parallel_Calc | Subroutine | |
parse_definedet | Calc | Subroutine | |
PC_SinglesFastWeighted_gen_exc | gasci_singles_pc_weighted | Subroutine | |
PC_SinglesFastWeighted_get_pgen | gasci_singles_pc_weighted | Function | |
PC_SinglesFullyWeighted_gen_exc | gasci_singles_pc_weighted | Subroutine | |
PC_SinglesFullyWeighted_get_pgen | gasci_singles_pc_weighted | Function | |
PC_SinglesWeighted_gen_exc | gasci_singles_pc_weighted | Subroutine | |
PC_SinglesWeighted_get_pgen | gasci_singles_pc_weighted | Function | |
perform_crude_excitation | guga_crude_approx_mod | Subroutine | |
perform_davidson | davidson_neci | Subroutine | |
perform_davidson_ss | davidson_semistoch | Subroutine | |
perform_death_all_walkers | fcimc_helper | Subroutine | |
perform_determ_proj | determ_proj | Subroutine | |
perform_determ_proj_approx_ham | determ_proj | Subroutine | |
perform_exact_diag_all_symmetry | exact_diag | Subroutine | |
perform_ftlm | ftlm_neci | Subroutine | |
perform_kp_fciqmc | kp_fciqmc | Subroutine | |
perform_lanczos | lanczos_general | Subroutine | |
perform_multiplication | direct_ci | Subroutine | |
perform_orthogonality_test | lanczos_general | Subroutine | |
perform_real_time_fciqmc | real_time | Subroutine | |
perform_real_time_iteration | real_time | Subroutine | |
perform_spawn | verlet_aux | Subroutine | |
perform_spectral_lanczos | spectral_lanczos | Subroutine | |
perform_subspace_fciqmc | kp_fciqmc | Subroutine | |
perform_verlet_iteration | real_time | Subroutine | |
PerformFCIMCycPar | FciMCParMod | Subroutine | |
permute_umat_inds | LMat_freeze | Function | 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_det | perturbations | Subroutine | |
pgen_select_a_orb | excit_gen_5 | Subroutine | |
pgen_select_orb | excit_gens_int_weighted | Subroutine | |
pgen_select_orb_guga_mol | guga_excitations | Subroutine | |
pgen_single_4ind | excit_gens_int_weighted | Function | |
pgen_weighted_elecs | excit_gens_int_weighted | Function | |
pick_a_orb | excit_gen_5 | Function | |
pick_a_orb_guga_mol | guga_excitations | Subroutine | |
pick_a_orbital_hubbard | k_space_hubbard | Subroutine | |
pick_ab_orbitals_hubbard | k_space_hubbard | Subroutine | |
pick_ab_orbitals_par_hubbard | k_space_hubbard | Subroutine | |
pick_b_orb_guga_mol | guga_excitations | Subroutine | |
pick_bc_orbitals_hubbard | k_space_hubbard | Subroutine | |
pick_biased_elecs | excit_gens_int_weighted | Subroutine | |
pick_elec_pair | symrandexcit3 | Subroutine | |
pick_elec_pair_uniform_guga | guga_excitations | Subroutine | |
pick_from_cum_list | lattice_models_utils | Subroutine | |
pick_hole | excit_gens_int_weighted | Function | |
pick_hole_from_active_space | gasci_disconnected | Function | |
pick_hole_pair_biased | excit_gens_int_weighted | Subroutine | |
pick_hole_spn | excit_gens_int_weighted | Function | |
pick_likespin_elec_pair | symrandexcit_Ex_mag | Subroutine | |
pick_occupied_orbital | back_spawn | Subroutine | |
pick_occupied_orbital_hubbard | back_spawn | Subroutine | |
pick_occupied_orbital_single | back_spawn | Subroutine | |
pick_occupied_orbital_ueg | back_spawn | Subroutine | |
pick_oppspin_elecs | excit_gens_int_weighted | Subroutine | |
pick_orbitals_double_pchb | guga_pchb_class | Subroutine | |
pick_orbitals_double_pchb | guga_pchb_excitgen | Subroutine | |
pick_orbitals_guga_heisenberg | tJ_model | Subroutine | |
pick_orbitals_guga_tJ | tJ_model | Subroutine | |
pick_orbitals_pure_uniform_singles | guga_pchb_class | Subroutine | |
pick_orbitals_pure_uniform_singles | guga_pchb_excitgen | Subroutine | |
pick_orbitals_single_crude | guga_crude_approx_mod | Subroutine | |
pick_random_4ind | guga_crude_approx_mod | Subroutine | |
pick_random_hole | lattice_models_utils | Subroutine | |
pick_random_occ_impurity | impurity_models | Function | |
pick_random_unocc_impurity | impurity_models | Function | |
pick_second_occupied_orbital | back_spawn | Subroutine | |
pick_source_el_single_excit | impurity_models | Function | |
pick_spin_opp_elecs | lattice_models_utils | Subroutine | |
pick_spin_opp_holes | lattice_models_utils | Subroutine | |
pick_spin_par_elecs | lattice_models_utils | Subroutine | |
pick_three_elecs | tc_three_body_excitgen | Subroutine | |
pick_three_opp_elecs | lattice_models_utils | Subroutine | |
pick_three_orbs_nosym | tc_three_body_excitgen | Subroutine | 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_sym | tc_three_body_excitgen | Subroutine | |
pick_three_orbs_ueg | tc_three_body_excitgen | Subroutine | |
pick_uniform_elecs | ueg_excit_gens | Subroutine | |
pick_uniform_spatial_hole | guga_pchb_class | Subroutine | |
pick_virtual_electron_single | back_spawn | Subroutine | |
pick_virtual_electrons_double | back_spawn | Subroutine | |
pick_virtual_electrons_double_hubbard | back_spawn | Subroutine | |
pick_weighted_elecs | excit_gens_int_weighted | Subroutine | |
pick_weighted_hole_Excite_1_t | gasci_disconnected | Function | |
pick_weighted_hole_Excite_2_t | gasci_disconnected | Function | |
PickAOrb | GenRandSymExcitNUMod | Subroutine | |
PickBOrb | GenRandSymExcitNUMod | Subroutine | |
PickElecPair | GenRandSymExcitNUMod | Subroutine | |
pickOrbs_real_hubbard_double | guga_excitations | Subroutine | |
pickOrbs_real_hubbard_single | guga_excitations | Subroutine | |
pickOrbs_sym_uniform_mol_double | guga_excitations | Subroutine | |
pickOrbs_sym_uniform_mol_single | guga_excitations | Subroutine | |
pickOrbs_sym_uniform_ueg_double | guga_excitations | Subroutine | |
pickOrbs_sym_uniform_ueg_single | guga_excitations | Subroutine | |
pickRandomOrb_forced | guga_excitations | Subroutine | |
pickRandomOrb_restricted | guga_excitations | Subroutine | |
pickRandomOrb_scalar | guga_excitations | Subroutine | |
pickRandomOrb_vector | guga_excitations | Subroutine | |
PluginGuestActive | MolproPlugin | Interface | |
PluginGuestclose | MolproPlugin | Interface | |
PluginGuestopen | MolproPlugin | Interface | |
PluginGuestReceive | MolproPlugin | Interface | |
PluginGuestReceiveF | MolproPlugin | Function | |
PluginGuestSend | MolproPlugin | Interface | |
PluginGuestSendF | MolproPlugin | Function | |
plus_start_double | guga_matrixElements | Function | |
plus_start_single | guga_matrixElements | Function | |
plus_staying_double | guga_matrixElements | Function | |
plus_staying_single | guga_matrixElements | Function | |
plus_switching_double | guga_matrixElements | Function | |
plus_switching_single | guga_matrixElements | Function | |
pops_init_balance_blocks | load_balance | Subroutine | |
population_check | fcimc_iter_utils | Subroutine | |
pos_1d_bool_int32 | shared_ragged_array | Function | |
pos_1d_bool_int64 | shared_ragged_array | Function | |
pos_1d_cmplx_int32 | shared_ragged_array | Function | |
pos_1d_cmplx_int64 | shared_ragged_array | Function | |
pos_1d_int32_int32 | shared_ragged_array | Function | |
pos_1d_int32_int64 | shared_ragged_array | Function | |
pos_1d_int64_int32 | shared_ragged_array | Function | |
pos_1d_int64_int64 | shared_ragged_array | Function | |
pos_1d_real_int32 | shared_ragged_array | Function | |
pos_1d_real_int64 | shared_ragged_array | Function | |
pos_2d_bool_int32 | shared_ragged_array | Function | |
pos_2d_bool_int64 | shared_ragged_array | Function | |
pos_2d_cmplx_int32 | shared_ragged_array | Function | |
pos_2d_cmplx_int64 | shared_ragged_array | Function | |
pos_2d_int32_int32 | shared_ragged_array | Function | |
pos_2d_int32_int64 | shared_ragged_array | Function | |
pos_2d_int64_int32 | shared_ragged_array | Function | |
pos_2d_int64_int64 | shared_ragged_array | Function | |
pos_2d_real_int32 | shared_ragged_array | Function | |
pos_2d_real_int64 | shared_ragged_array | Function | |
powerScaleFunction | fcimc_pointed_fns | Function | |
pp_weight_function | pcpp_excitgen | Function | |
precompute_pgen | tc_three_body_excitgen | Subroutine | |
prep_ueg_dump | gen_coul_ueg_mod | Subroutine | |
pretty_print | hamiltonian_linalg | Subroutine | |
print_1rdms_from_2rdms_wrapper | rdm_reading | Subroutine | |
print_1rdms_from_sf2rdms_wrapper | rdm_reading | Subroutine | |
print_2_states | analyse_wf_symmetry | Subroutine | |
print_2d_hist | fcimc_output | Subroutine | 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_kp | kp_fciqmc_procs | Subroutine | |
print_averaged_ci_coeff | sdt_amplitudes | Subroutine | |
print_basis | semi_stoch_procs | Subroutine | |
print_bit_rep | adi_references | Subroutine | |
print_cc_amplitudes | cc_amplitudes | Subroutine | |
print_cstr_local | util_mod | Subroutine | |
print_d4h_pg | analyse_wf_symmetry | Subroutine | |
print_determ_vec | semi_stoch_procs | Subroutine | |
print_determ_vec_av | semi_stoch_procs | Subroutine | |
print_drawing_option | gasci_singles_pc_weighted | Subroutine | |
print_excitInfo | guga_excitations | Subroutine | |
print_frequency_histograms | tau_search_hist | Subroutine | |
print_frequency_histograms | tau_search_hist | Subroutine | |
print_fval_energy_hist | fcimc_output | Subroutine | 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_hist | fcimc_output | Subroutine | 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_hamiltonian | semi_stoch_procs | Subroutine | |
print_indices | guga_excitations | Subroutine | |
print_lat | lattice_mod | Subroutine | |
print_matrix | matrix_util | Subroutine | |
print_matrix | matrix_util | Subroutine | |
print_null_det | analyse_wf_symmetry | Subroutine | |
print_options | gasci_singles_pc_weighted | Subroutine | |
print_point_group_matrix_rep | analyse_wf_symmetry | Subroutine | |
print_populations_kp | kp_fciqmc_procs | Subroutine | |
print_proje_blocks | errors | Subroutine | |
print_rdm_popsfile | rdm_finalising | Subroutine | |
print_rdms_spin_sym_wrapper | rdm_finalising | Subroutine | |
print_rdms_with_spin | rdm_finalising | Subroutine | |
print_reference_notification | adi_references | Subroutine | |
print_sl_eigenvecs | spectral_lanczos | Subroutine | |
print_spinfree_2rdm | rdm_finalising | Subroutine | |
print_spinfree_2rdm_wrapper | rdm_finalising | Subroutine | |
print_timing_report | timing_neci | Subroutine | |
print_timing_report | timing_neci | Subroutine | |
print_vec | matrix_util | Subroutine | |
print_vec | matrix_util | Subroutine | |
print_vector | errors | Subroutine | |
PrintBlocking | FciMCLoggingMod | Subroutine | |
PrintFCIMCPsi | fcimc_output | Subroutine | |
PrintHighPops | fcimc_output | Subroutine | |
PrintIntegrals | RotateOrbsMod | Subroutine | |
PrintMemory | MemoryManager | Subroutine | |
PrintMemory | MemoryManager | Subroutine | |
PrintOccTable | NatOrbsMod | Subroutine | |
PrintOrbOccs | NatOrbsMod | Subroutine | |
printProjEContrib | kMatProjE | Subroutine | |
PrintRepeatROFCIDUMP | RotateOrbsMod | Subroutine | |
PrintROFCIDUMP | RotateOrbsMod | Subroutine | |
PrintROFCIDUMP_RDM | rdm_nat_orbs | Subroutine | |
PrintShiftBlocking | FciMCLoggingMod | Subroutine | |
probability_one | guga_matrixElements | Function | |
proc_most_populated_states | semi_stoch_procs | Subroutine | |
process_part_cont_time | cont_time | Function | |
project_hamiltonian | davidson_neci | Subroutine | |
project_hamiltonian_lanczos | lanczos_general | Subroutine | |
project_hamiltonian_ss | davidson_semistoch | Subroutine | |
ptr_abuse_1d | util_mod_cpts_int | Interface | |
ptr_abuse_1d | util_mod_cpts_int64 | Interface | |
ptr_abuse_1d | util_mod_cpts_real | Interface | |
ptr_abuse_1d | util_mod_cpts_doub | Interface | |
ptr_abuse_1d | util_mod_cpts_logical | Interface | |
ptr_abuse_1d | util_mod_cpts_cplx | Interface | |
ptr_abuse_1d | util_mod_cpts_cplx_doub | Interface | |
ptr_abuse_1d | util_mod_cpts_sym | Interface | |
ptr_abuse_1d | util_mod_cpts_sympairprod | Interface | |
ptr_abuse_1d_cplx | util_mod_cpts_cplx | Subroutine | |
ptr_abuse_1d_cplx_doub | util_mod_cpts_cplx_doub | Subroutine | |
ptr_abuse_1d_doub | util_mod_cpts_doub | Subroutine | |
ptr_abuse_1d_int | util_mod_cpts_int | Subroutine | |
ptr_abuse_1d_int64 | util_mod_cpts_int64 | Subroutine | |
ptr_abuse_1d_logical | util_mod_cpts_logical | Subroutine | |
ptr_abuse_1d_real | util_mod_cpts_real | Subroutine | |
ptr_abuse_1d_sym | util_mod_cpts_sym | Subroutine | |
ptr_abuse_1d_sympairprod | util_mod_cpts_sympairprod | Subroutine | |
ptr_abuse_2d | util_mod_cpts_int | Interface | |
ptr_abuse_2d | util_mod_cpts_int64 | Interface | |
ptr_abuse_2d | util_mod_cpts_real | Interface | |
ptr_abuse_2d | util_mod_cpts_doub | Interface | |
ptr_abuse_2d | util_mod_cpts_logical | Interface | |
ptr_abuse_2d | util_mod_cpts_cplx | Interface | |
ptr_abuse_2d | util_mod_cpts_cplx_doub | Interface | |
ptr_abuse_2d | util_mod_cpts_sym | Interface | |
ptr_abuse_2d | util_mod_cpts_sympairprod | Interface | |
ptr_abuse_2d_cplx | util_mod_cpts_cplx | Subroutine | |
ptr_abuse_2d_cplx_doub | util_mod_cpts_cplx_doub | Subroutine | |
ptr_abuse_2d_doub | util_mod_cpts_doub | Subroutine | |
ptr_abuse_2d_int | util_mod_cpts_int | Subroutine | |
ptr_abuse_2d_int64 | util_mod_cpts_int64 | Subroutine | |
ptr_abuse_2d_logical | util_mod_cpts_logical | Subroutine | |
ptr_abuse_2d_real | util_mod_cpts_real | Subroutine | |
ptr_abuse_2d_sym | util_mod_cpts_sym | Subroutine | |
ptr_abuse_2d_sympairprod | util_mod_cpts_sympairprod | Subroutine | |
ptr_abuse_scalar | util_mod_cpts_int | Interface | |
ptr_abuse_scalar | util_mod_cpts_int64 | Interface | |
ptr_abuse_scalar | util_mod_cpts_real | Interface | |
ptr_abuse_scalar | util_mod_cpts_doub | Interface | |
ptr_abuse_scalar | util_mod_cpts_logical | Interface | |
ptr_abuse_scalar | util_mod_cpts_cplx | Interface | |
ptr_abuse_scalar | util_mod_cpts_cplx_doub | Interface | |
ptr_abuse_scalar | util_mod_cpts_sym | Interface | |
ptr_abuse_scalar | util_mod_cpts_sympairprod | Interface | |
ptr_abuse_scalar_cplx | util_mod_cpts_cplx | Subroutine | |
ptr_abuse_scalar_cplx_doub | util_mod_cpts_cplx_doub | Subroutine | |
ptr_abuse_scalar_doub | util_mod_cpts_doub | Subroutine | |
ptr_abuse_scalar_int | util_mod_cpts_int | Subroutine | |
ptr_abuse_scalar_int64 | util_mod_cpts_int64 | Subroutine | |
ptr_abuse_scalar_logical | util_mod_cpts_logical | Subroutine | |
ptr_abuse_scalar_real | util_mod_cpts_real | Subroutine | |
ptr_abuse_scalar_sym | util_mod_cpts_sym | Subroutine | |
ptr_abuse_scalar_sympairprod | util_mod_cpts_sympairprod | Subroutine | |
pure_rdm_ind | guga_rdm | Function | |
RandExcitSymLabelProd | sym_mod | Function | |
RandomFcidumpWriter_t | unit_test_helper_excitgen | Interface | |
RandomFcidumpWriter_t_write | unit_test_helper_excitgen | Subroutine | |
raw_nextline | input_parser_mod | Function | Return if the next line can be read and return it Read more… |
read | LMat_class | Subroutine | 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_phdf5 | parallel_hdf5_utils | Subroutine | Read up to 2D data from an HDF5 archive in parallel on all processors. |
read_1d_real_data_phdf5 | parallel_hdf5_utils | Subroutine | Read up to 2D data from an HDF5 archive in parallel on all processors. |
read_1rdm | rdm_reading | Subroutine | |
read_2d_integer_data_phdf5 | parallel_hdf5_utils | Subroutine | Read up to 2D data from an HDF5 archive in parallel on all processors. |
read_2d_multi_chunk | hdf5_util | Subroutine | |
read_2d_multi_chunk | hdf5_util | Subroutine | |
read_2d_real_data_phdf5 | parallel_hdf5_utils | Subroutine | Read up to 2D data from an HDF5 archive in parallel on all processors. |
read_2rdm_popsfile | rdm_reading | Subroutine | |
read_accumulator_data | hdf5_popsfile | Subroutine | |
read_calc_data | hdf5_popsfile | Subroutine | |
read_ci_coeff | sdt_amplitudes | Subroutine | |
read_cplx_1d_dataset | hdf5_util | Subroutine | |
read_cplx_1d_dataset | hdf5_util | Subroutine | |
read_data | LMat_class | Subroutine | 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_phdf5 | parallel_hdf5_utils | Interface | |
read_dense | LMat_class | Subroutine | Read the 6-index integrals from a file to dense format
@param[in] filename name of the file to read from |
read_dp_1d_attribute | hdf5_util | Subroutine | |
read_dp_1d_attribute | hdf5_util | Subroutine | |
read_dp_1d_dataset | hdf5_util | Subroutine | |
read_dp_1d_dataset | hdf5_util | Subroutine | |
read_dp_scalar | hdf5_util | Subroutine | |
read_dp_scalar | hdf5_util | Subroutine | |
read_fcimcstats | errors | Subroutine | |
read_from_contour_file | real_time_init | Subroutine | |
read_gdata | gdata_io | Subroutine | |
read_gdata_hdf5 | gdata_io | Subroutine | |
read_hdf5_dense | LMat_class | Subroutine | Read the integrals from an hdf5 file to dense format
@param[in] filename name of the file to read from |
read_in_refs | adi_references | Subroutine | |
read_in_trajectory | real_time_init | Subroutine | |
read_int32_attribute | hdf5_util | Interface | |
read_int32_attribute | hdf5_util | Interface | |
read_int32_attribute_cast | hdf5_util | Subroutine | |
read_int32_attribute_cast | hdf5_util | Subroutine | |
read_int32_attribute_main | hdf5_util | Subroutine | |
read_int32_attribute_main | hdf5_util | Subroutine | |
read_int64_1d_dataset | hdf5_util | Interface | |
read_int64_1d_dataset | hdf5_util | Interface | |
read_int64_1d_dataset_4 | hdf5_util | Subroutine | |
read_int64_1d_dataset_4 | hdf5_util | Subroutine | |
read_int64_1d_dataset_8 | hdf5_util | Subroutine | |
read_int64_1d_dataset_8 | hdf5_util | Subroutine | |
read_int64_attribute | hdf5_util | Subroutine | |
read_int64_attribute | hdf5_util | Subroutine | |
read_int64_scalar | hdf5_util | Interface | |
read_int64_scalar | hdf5_util | Interface | |
read_int64_scalar_4 | hdf5_util | Subroutine | |
read_int64_scalar_4 | hdf5_util | Subroutine | |
read_int64_scalar_8 | hdf5_util | Subroutine | |
read_int64_scalar_8 | hdf5_util | Subroutine | |
read_lattice_n_sites | lattice_mod | Function | |
read_lattice_struct | lattice_mod | Subroutine | |
read_log_scalar | hdf5_util | Interface | |
read_log_scalar | hdf5_util | Interface | |
read_log_scalar_4 | hdf5_util | Subroutine | |
read_log_scalar_4 | hdf5_util | Subroutine | |
read_log_scalar_8 | hdf5_util | Subroutine | |
read_log_scalar_8 | hdf5_util | Subroutine | |
read_metadata | hdf5_popsfile | Subroutine | |
read_op_dense_hdf5 | LMat_class | Subroutine | 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_sparse | LMat_class | Subroutine | 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_general | PopsfileMod | Function | |
read_pops_splitpops | PopsfileMod | Function | |
read_popsfile_det | PopsfileMod | Function | |
read_popsfile_hdf5 | hdf5_popsfile | Function | |
read_popsfile_real_time | real_time_init | Subroutine | |
read_popsfile_wrapper | PopsfileMod | Subroutine | |
READ_PSI | read_psi_mod | Subroutine | |
read_rs_lmat_factors | LMat_calc | Subroutine | |
read_sites | lattice_mod | Subroutine | |
read_sparse | LMat_class | Subroutine | Read the 6-index integrals from a file to sparse format
@param[in] filename name of the file to read from |
read_spat_GAS_orbs | System | Subroutine | |
read_spinfree_2rdm_files | rdm_reading | Subroutine | |
read_string_attribute | hdf5_util | Subroutine | |
read_string_attribute | hdf5_util | Subroutine | |
read_tau_opt | hdf5_popsfile | Subroutine | |
read_walker_block_buff | hdf5_popsfile | Subroutine | |
read_walkers | hdf5_popsfile | Subroutine | |
readAPVals | global_det_data | Subroutine | |
readAPValsAsInt | global_det_data | Subroutine | |
ReadDalton1EIntegrals | readdf.F90 | Subroutine | |
ReadDalton2EIntegrals | readdf.F90 | Subroutine | |
ReadDF2EIntegrals | readdf.F90 | Subroutine | |
READFCIINT | read_fci | Subroutine | |
READFCIINTBIN | read_fci | Subroutine | |
ReadFromPopsfile | PopsfileMod | Subroutine | |
ReadFromPopsfilePar | PopsfileMod | Subroutine | ” CurrentH(1:1+2lenof_sign,CurrWalkers)=CurrentHEntry(1:1+2lenof_sign) Read more… |
readFVals | global_det_data | Subroutine | |
readFValsAsInt | global_det_data | Subroutine | |
READHFBASIS | hfbasis_mod | Subroutine | |
READHFFMAT | hfbasis_mod | Subroutine | |
READHFTMAT | hfbasis_mod | Subroutine | |
READHFUMAT | hfbasis_mod | Subroutine | |
ReadInputMain | ReadInput_neci | Subroutine | |
ReadInUMatCache | UMatCache | Subroutine | |
readKMat | kMatProjE | Subroutine | |
readKMatFromFile | kMatProjE | Subroutine | |
readLMat | LMat_mod | Subroutine | |
readLMatFactors | LMat_calc | Subroutine | |
ReadPopsHeadv3 | PopsfileMod | Subroutine | |
ReadPopsHeadv4 | PopsfileMod | Subroutine | |
ReadPropInts | read_fci | Subroutine | |
ReadRI2EIntegrals | readri.F90 | Subroutine | |
ReadRIIntegrals | readri.F90 | Subroutine | |
readSpinKMat | kMatProjE | Subroutine | |
readTimeEvolvedState | real_time_init | Subroutine | |
real_time_determ_projection | real_time_procs | Subroutine | |
real_time_read_input | real_time_read_input_module | Subroutine | |
realdp_to_str | fortran_strings | Function | |
realdp_to_str | fortran_strings | Function | |
realloc_SpawnedParts | rdm_general | Subroutine | |
reallocate_ilutRefAdi | adi_references | Subroutine | |
realsp_to_str | fortran_strings | Function | |
realsp_to_str | fortran_strings | Function | |
reassign_pointers_bool | shared_ragged_array | Subroutine | |
reassign_pointers_cmplx | shared_ragged_array | Subroutine | |
reassign_pointers_int32 | shared_ragged_array | Subroutine | |
reassign_pointers_int64 | shared_ragged_array | Subroutine | |
reassign_pointers_real | shared_ragged_array | Subroutine | |
reblock_data | errors | Subroutine | |
recalc_core_hamil_diag | semi_stoch_procs | Subroutine | |
record_length | util_mod | Function | |
recoupling | gasci | Function | |
RefillUMATandTMAT2D | RotateOrbsMod | Subroutine | |
RefillUMATandTMAT2D_RDM | rdm_nat_orbs | Subroutine | |
refresh_semistochastic_space | real_time_procs | Subroutine | |
refresh_semistochastic_space | semi_stoch_gen | Subroutine | |
refresh_trial_wf | trial_wf_gen | Subroutine | |
reinit_current_trial_amps | semi_stoch_procs | Subroutine | |
relative_trial_numerator | fcimc_iter_utils | Function | |
reload_current_dets | real_time_procs | Subroutine | |
remaining_items | input_parser_mod | Function | Return the number of remaining items in this Iterator. |
remove_hash_table_entry | hash | Subroutine | |
remove_high_energy_orbs | semi_stoch_procs | Subroutine | |
remove_list1_states_from_list2 | trial_wf_gen | Subroutine | |
remove_node | hash | Subroutine | |
remove_repeated_states | searching | Subroutine | |
remove_states_not_on_proc | trial_wf_gen | Subroutine | |
remove_trial_ht_entry | trial_ht_procs | Subroutine | |
RemoveHashDet | load_balance | Subroutine | |
reorder_orb_label | read_fci | Subroutine | |
reorder_sym_labels | read_fci | Subroutine | |
rescale_spawns | fcimc_helper | Subroutine | |
reset | input_parser_mod | Subroutine | Reset the iterator Read more… |
reset_all_acc_spawns | global_det_data | Subroutine | |
reset_all_shift_ints | global_det_data | Subroutine | |
reset_all_tau_ints | global_det_data | Subroutine | |
reset_all_tot_spawns | global_det_data | Subroutine | |
reset_coherence_counter | adi_references | Subroutine | |
reset_core_space | semi_stoch_gen | Subroutine | |
reset_hel_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_hel_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int32_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int32_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int64_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int64_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_int_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_real_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_real_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_shift_int | global_det_data | Subroutine | |
reset_spawned_list | real_time_procs | Subroutine | |
reset_tau_int | global_det_data | Subroutine | |
reset_token_1D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_token_2D | growing_buffers | Subroutine | @brief
Reset an already initiliazed buffer. |
reset_tot_parts | real_time_procs | Subroutine | |
reset_trial_space | trial_wf_gen | Subroutine | |
RESETEXIT2 | symexcit.F90 | Subroutine | |
ResetIndices | SymExcit4 | Subroutine | |
resize | errors | Subroutine | |
resize_attribute | gdata_io | Subroutine | |
resize_ilut_list | adi_references | Subroutine | |
resize_ilutRefAdi | adi_references | Subroutine | |
resize_sign | gdata_io | Subroutine | |
resize_trial_ht | trial_ht_procs | Subroutine | |
RestartBlocking | FciMCLoggingMod | Subroutine | |
RestartShiftBlocking | FciMCLoggingMod | Subroutine | |
ReTruncROFciDump | RotateOrbsMod | Subroutine | |
return_EN_trial_contrib | searching | Subroutine | |
return_hphf_sym_det | DetBitOps | Function | |
return_largest_indices | semi_stoch_procs | Subroutine | |
return_mp1_amp_and_mp2_energy | semi_stoch_procs | Subroutine | |
return_ms | DetBitOps | Function | |
return_perturbed_ground_spec | spectral_lanczos | Subroutine | |
return_proc_share | semi_stoch_procs | Subroutine | 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 |
ReturnAlphaOpenDet | HPHFRandExcitMod | Subroutine | |
rezero_double_occ_stats | double_occ_mod | Subroutine | |
rezero_iter_stats_each_iter | fcimc_helper | Subroutine | |
rezero_iter_stats_update_cycle | fcimc_iter_utils | Subroutine | |
rezero_local_spin_stats | local_spin | Subroutine | |
rezero_output_stats | fcimc_iter_utils | Subroutine | |
rezero_spin_diff | double_occ_mod | Subroutine | |
Rho2OrderND2 | RhoElement.F90 | Function | |
RHODIAG_CP | rhodiag_mod | Function | |
RHODIAG_CPP | rhodiag_mod | Function | |
RHODIAG_CPPS2VS | rhodiag_mod | Function | |
right_most_zero | lattice_models_utils | Function | |
rm_non_inits_from_spawnedparts | AnnihilationMod | Subroutine | |
rm_unocc_dets_from_hash_table | hash | Subroutine | |
rot_matrix | analyse_wf_symmetry | Function | |
rotate | analyse_wf_symmetry | Interface | |
Rotate2Orbs | rdm_nat_orbs | Subroutine | |
rotate_orb | analyse_wf_symmetry | Function | |
rotate_time | real_time_init | Subroutine | |
rotate_vec | analyse_wf_symmetry | Function | |
RotateOrbs | RotateOrbsMod | Subroutine | |
round_sym | lattice_mod | Function | |
roundsym | sym_mod | Subroutine | |
rpa_contrib_ksym | k_space_hubbard | Function | |
rpa_contrib_kvec | k_space_hubbard | Function | |
run_excit_gen_tester | unit_test_helpers | Interface | |
run_excit_gen_tester_class | unit_test_helpers | Subroutine | |
run_excit_gen_tester_function | unit_test_helpers | Subroutine | @brief
Test if an excitation generator generates all and only expected states
with the correct pgen. Read more… |
RunRPA_QBA | RPA_Mod | Subroutine | call stop_all(t_r,”Calculation of X matrix not the same as via stability matrix”) Read more… |
S2_expval | SD_spin_purification_mod | Function | Evaluates
Read more… |
S2_expval_exc | SD_spin_purification_mod | Interface | |
S2_expval_exc_Excite_0_t | SD_spin_purification_mod | Function | Evaluates
|
S2_expval_exc_Excite_1_t | SD_spin_purification_mod | Function | Evaluates
|
S2_expval_exc_Excite_2_t | SD_spin_purification_mod | Function | Evaluates
|
S2_expval_exc_Excite_3_t | SD_spin_purification_mod | Function | Evaluates
|
safe_shared_memory_alloc_bool | shared_array | Subroutine | 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_cmplx | shared_array | Subroutine | 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_int32 | shared_array | Subroutine | 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_int64 | shared_array | Subroutine | 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_real | shared_array | Subroutine | 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_bool | shared_array | Subroutine | 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_cmplx | shared_array | Subroutine | 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_int32 | shared_array | Subroutine | 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_int64 | shared_array | Subroutine | 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_real | shared_array | Subroutine | 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_contrib | excit_gens_int_weighted | Function | |
same_spin_transcorr_factor | k_space_hubbard | Interface | |
same_spin_transcorr_factor_ksym | k_space_hubbard | Function | |
same_spin_transcorr_factor_kvec | k_space_hubbard | Function | |
sample | aliasSampling | Subroutine | 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 |
sample | CDF_sampling_mod | Subroutine | Return randomly a value val and its probability p . |
sample_AliasTable_t | aliasSampling | Function | 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_1D | aliasSampling | Subroutine | Deallocate an array of samplers |
samplerArrayDestructor_2D | aliasSampling | Subroutine | Deallocate an array of samplers |
samplerArrayDestructor_3D | aliasSampling | Subroutine | @brief
Deallocate an array of samplers |
sanitize_input | ReadInput_neci | Subroutine | |
save_current_dets | real_time_procs | Subroutine | |
scale_population | kp_fciqmc_init | Subroutine | |
scale_rdm | rdm_data_utils | Subroutine | |
scale_tau_to_death | tau_main | Subroutine | |
scale_tau_to_death | tau_main | Subroutine | |
SCATTER_neci | lineup_mod | Subroutine | |
SCR0T | scrtransf_mod | Subroutine | SAME* |
SCR1T | scrtransf_mod | Subroutine | |
SCR2T | scrtransf_mod | Subroutine | |
second_real_time_spawn | real_time | Subroutine | |
select_doubles_option_from_keyword | gasci_pchb_doubles_main | Function | Parse a given keyword into the possible weighting schemes |
select_elec_sing | excit_gens_int_weighted | Function | |
select_holes_from_keyword | gasci_pchb_doubles_main | Function | Parse a given keyword into the possible weighting schemes |
select_orb | excit_gens_int_weighted | Function | |
select_orb_pair | symrandexcit3 | Subroutine | |
select_orb_sing | excit_gens_int_weighted | Function | |
select_spin_diff | symrandexcit_Ex_mag | Subroutine | |
select_syms | symrandexcit3 | Subroutine | |
Send_Hist_ProcExcDjs | rdm_explicit | Subroutine | |
send_proc_ex_djs | guga_rdm | Subroutine | |
SendProcExcDjs | rdm_explicit | Subroutine | |
SendProcNewParts | AnnihilationMod | Subroutine | |
SendSpawnInfo | AnnihilationMod | Subroutine | |
set | sets_mod | Interface | Create a set out of A |
set_adi_flags | adi_initiators | Subroutine | |
set_adi_flags_run | adi_initiators | Subroutine | |
set_all_max_ratios | global_det_data | Subroutine | |
set_all_spawn_pops | global_det_data | Subroutine | |
set_alpha_beta_spins | lattice_models_utils | Function | |
Set_AS_TrialOffset | trial_wf_gen | Subroutine | 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_tot | global_det_data | Interface | |
set_av_sgn_tot_all | global_det_data | Subroutine | |
set_av_sgn_tot_sgl | global_det_data | Subroutine | |
set_bath | lattice_mod | Subroutine | |
set_conn_init_space_flags_slow | initiator_space_procs | Subroutine | |
set_det_diagH | global_det_data | Subroutine | |
set_det_offdiagH | global_det_data | Subroutine | |
set_deterministic_flag | real_time_init | Subroutine | |
set_echo_lines | input_parser_mod | Subroutine | Set the unit where to echo lines. Read more… |
set_elem_dense | LMat_class | Subroutine | 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_sparse | LMat_class | Subroutine | 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_flag | bit_reps | Interface | |
set_flag_general | bit_reps | Subroutine | |
set_flag_single | bit_reps | Subroutine | |
set_impurity | lattice_mod | Subroutine | |
set_index | lattice_mod | Subroutine | |
set_info_entry | guga_pchb_class | Subroutine | |
set_init_flag_spawns_to_occ | fcimc_helper | Subroutine | |
set_initial_global_data | replica_data | Subroutine | |
set_initial_run_references | fcimc_initialisation | Subroutine | |
set_initial_times | real_time_init | Subroutine | |
set_initiator_flags_array | verlet_aux | Subroutine | |
set_initiator_space_flags | initiator_space_procs | Subroutine | |
set_integer_int32 | sets_mod | Function | |
set_integer_int64 | sets_mod | Function | |
set_iter_occ_tot | global_det_data | Interface | |
set_iter_occ_tot_all | global_det_data | Subroutine | |
set_iter_occ_tot_sgl | global_det_data | Subroutine | |
set_k_vec | lattice_mod | Subroutine | |
set_last_tgt | excitation_types | Interface | Set the last target of a non trivial excitation. |
set_last_tgt_Excite_1_t | excitation_types | Subroutine | |
set_last_tgt_Excite_2_t | excitation_types | Subroutine | |
set_last_tgt_Excite_3_t | excitation_types | Subroutine | |
set_length_aim_chain | lattice_mod | Subroutine | |
set_length_aim_star | lattice_mod | Subroutine | |
set_length_chain | lattice_mod | Subroutine | |
set_length_cube | lattice_mod | Subroutine | |
set_length_rect | lattice_mod | Subroutine | |
set_length_star | lattice_mod | Subroutine | |
set_max_ratio | global_det_data | Subroutine | |
set_max_ratio_hdf5Int | global_det_data | Subroutine | |
set_n_bath | lattice_mod | Subroutine | |
set_n_imps | lattice_mod | Subroutine | |
set_name | lattice_mod | Subroutine | |
set_nconnect_max | lattice_mod | Subroutine | |
set_ndim | lattice_mod | Subroutine | |
set_neighbors | lattice_mod | Subroutine | |
set_nsites | lattice_mod | Subroutine | |
set_num_neighbors | lattice_mod | Subroutine | |
set_periodic | lattice_mod | Subroutine | |
set_r_vec | lattice_mod | Subroutine | |
set_real_time_defaults | real_time_init | Subroutine | |
set_ref | unit_test_helper_excitgen | Subroutine | |
set_si_initiator | adi_initiators | Subroutine | |
set_spawn_pop | global_det_data | Subroutine | |
set_spawn_rate | global_det_data | Subroutine | |
set_supergroup_idx | global_det_data | Subroutine | |
set_sym | lattice_mod | Subroutine | |
set_timer | timing_neci | Subroutine | |
set_timer | timing_neci | Subroutine | |
set_trial_populations | initial_trial_states | Subroutine | |
set_trial_states | initial_trial_states | Subroutine | |
set_val_bool_int32 | shared_ragged_array | Subroutine | |
set_val_bool_int64 | shared_ragged_array | Subroutine | |
set_val_cmplx_int32 | shared_ragged_array | Subroutine | |
set_val_cmplx_int64 | shared_ragged_array | Subroutine | |
set_val_int32_int32 | shared_ragged_array | Subroutine | |
set_val_int32_int64 | shared_ragged_array | Subroutine | |
set_val_int64_int32 | shared_ragged_array | Subroutine | |
set_val_int64_int64 | shared_ragged_array | Subroutine | |
set_val_real_int32 | shared_ragged_array | Subroutine | |
set_val_real_int64 | shared_ragged_array | Subroutine | |
setAlpha | lanczos_general | Subroutine | |
SETBASISLIM_HUB | hubbard_mod | Subroutine | |
setbasislim_hub | neci_intfce | Interface | |
SETBASISLIM_HUBTILT | hubbard_mod | Subroutine | |
setbasislim_hubtilt | neci_intfce | Interface | |
setBeta | lanczos_general | Subroutine | |
SetCalcDefaults | Calc | Subroutine | |
setDeltaB | guga_bitRepOps | Subroutine | |
SetIntDefaults | Integrals_neci | Subroutine | |
SetLogDefaults | Logging | Subroutine | |
SetSpinOrbs | SymExcit4 | Subroutine | |
SetSysDefaults | System | Subroutine | |
SETUMATCACHEFLAG | UMatCache | Subroutine | |
SETUMATTRANS | UMatCache | Subroutine | |
setup_adi | fcimc_initialisation | Subroutine | |
setup_AliasSampler_t | aliasSampling | Subroutine | 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_t | aliasSampling | Subroutine | pseudo-constructor for alias tables |
setup_arr_brr | unit_test_helpers | Subroutine | |
setup_delta_psi | verlet_aux | Subroutine | |
setup_dp_1d_dataset_buffer | hdf5_util | Subroutine | |
setup_dp_1d_dataset_buffer | hdf5_util | Subroutine | |
setup_dynamic_core | fcimc_initialisation | Subroutine | |
setup_elec_ind_mat | cc_amplitudes | Subroutine | |
setup_exchange_matrix | tJ_model | Subroutine | |
setup_g1 | k_space_hubbard | Subroutine | |
setup_ind_matrix_doubles | cc_amplitudes | Subroutine | |
setup_ind_matrix_singles | cc_amplitudes | Subroutine | |
setup_k_space_hub_sym | k_space_hubbard | Subroutine | |
setup_k_total | k_space_hubbard | Subroutine | |
setup_kPointToBasisFn | k_space_hubbard | Subroutine | |
setup_lattice_symmetry | lattice_mod | Subroutine | |
setup_mol_tc_excitgen | tc_three_body_excitgen | Subroutine | |
setup_momentum_operators | real_time_init | Subroutine | |
setup_nbasismax | k_space_hubbard | Subroutine | |
setup_offsets | shared_rhash | Subroutine | 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_offsets | index_rhash | Subroutine | 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_mat | cc_amplitudes | Subroutine | |
setup_pchb_sampler_conditional | guga_pchb_class | Subroutine | |
setup_pert_array | real_time_procs | Subroutine | |
setup_ras_class | ras | Subroutine | |
setup_real_time_fciqmc | real_time_init | Subroutine | |
setup_reference_space | adi_references | Subroutine | |
setup_single_perturbation | real_time_init | Subroutine | |
setup_spin_free_exchange | tJ_model | Subroutine | |
setup_symmetry_table | k_space_hubbard | Subroutine | |
setup_tchint_ints | LMat_mod | Subroutine | |
setup_temp_det_list | real_time_procs | Subroutine | |
setup_tmat_k_space | k_space_hubbard | Subroutine | |
setup_UMatInd | UMatCache | Subroutine | |
setup_virtual_mask | back_spawn | Subroutine | |
setup_weight_funcs | guga_matrixElements | Subroutine | |
setupBreathingCont | breathing_Hub | Subroutine | |
setupEntry_1D | aliasSampling | Subroutine | 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_2D | aliasSampling | Subroutine | 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_3D | aliasSampling | Subroutine | @brief
Initialise one sampler of an array Read more… |
SetupFieldInts | OneEInts | Subroutine | |
SetupFieldInts2 | OneEInts | Subroutine | |
SetupFreezeAllSym | sym_mod | Subroutine | |
SetupFreezeSym | sym_mod | Subroutine | |
SETUPHFBASIS | hfbasis_mod | Subroutine | |
setupImpurityExcitgen | impurity_models | Subroutine | |
setupKMat | kMatProjE | Subroutine | |
setupMomIndexTable | breathing_Hub | Subroutine | |
SetupNatOrbLabels | NatOrbsMod | Subroutine | |
SetupParameters | fcimc_initialisation | Subroutine | |
SetupPropInts | OneEInts | Subroutine | |
SetupPropInts2 | OneEInts | Subroutine | |
setupSamplerArray_1D | aliasSampling | Subroutine | 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_2D | aliasSampling | Subroutine | 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_3D | aliasSampling | Subroutine | 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 |
setupsym | sym_mod | Subroutine | |
SetUpSymLabels_RDM | rdm_general | Subroutine | |
SetupTMAT | OneEInts | Subroutine | |
SetupTMAT2 | OneEInts | Subroutine | |
SETUPUMAT2D | UMatCache | Subroutine | |
SetupUMat2d_dense | UMatCache | Subroutine | |
SETUPUMAT2D_DF | UMatCache | Subroutine | |
SETUPUMATCACHE | UMatCache | Subroutine | |
SetupUMatTransTable | UMatCache | Subroutine | |
SetupValidSpawned | fcimc_initialisation | Subroutine | |
ShakeApproximation | RotateOrbsMod | Subroutine | |
ShakeConstraints | RotateOrbsMod | Subroutine | |
shared_alloc_bool_int32 | shared_ragged_array | Subroutine | |
shared_alloc_bool_int64 | shared_ragged_array | Subroutine | |
shared_alloc_cmplx_int32 | shared_ragged_array | Subroutine | |
shared_alloc_cmplx_int64 | shared_ragged_array | Subroutine | |
shared_alloc_int32_int32 | shared_ragged_array | Subroutine | |
shared_alloc_int32_int64 | shared_ragged_array | Subroutine | |
shared_alloc_int64_int32 | shared_ragged_array | Subroutine | |
shared_alloc_int64_int64 | shared_ragged_array | Subroutine | |
shared_alloc_real_int32 | shared_ragged_array | Subroutine | |
shared_alloc_real_int64 | shared_ragged_array | Subroutine | |
shared_allocate_mpi | shared_memory_mpi_bool | Interface | |
shared_allocate_mpi | shared_memory_mpi_int | Interface | |
shared_allocate_mpi | shared_memory_mpi_int64 | Interface | |
shared_allocate_mpi | shared_memory_mpi_doub | Interface | |
shared_allocate_mpi | shared_memory_mpi_comp | Interface | |
shared_allocate_mpi | shared_memory_mpi_comp2D | Interface | |
shared_allocate_mpi | shared_memory_mpi_arr_int | Interface | |
shared_allocate_mpi | shared_memory_mpi_arr_int64 | Interface | |
shared_allocate_mpi_arr_int | shared_memory_mpi_arr_int | Subroutine | |
shared_allocate_mpi_arr_int64 | shared_memory_mpi_arr_int64 | Subroutine | |
shared_allocate_mpi_bool | shared_memory_mpi_bool | Subroutine | |
shared_allocate_mpi_comp | shared_memory_mpi_comp | Subroutine | |
shared_allocate_mpi_comp2D | shared_memory_mpi_comp2D | Subroutine | |
shared_allocate_mpi_doub | shared_memory_mpi_doub | Subroutine | |
shared_allocate_mpi_int | shared_memory_mpi_int | Subroutine | |
shared_allocate_mpi_int64 | shared_memory_mpi_int64 | Subroutine | |
shared_dealloc_bool | shared_ragged_array | Subroutine | |
shared_dealloc_cmplx | shared_ragged_array | Subroutine | |
shared_dealloc_int32 | shared_ragged_array | Subroutine | |
shared_dealloc_int64 | shared_ragged_array | Subroutine | |
shared_dealloc_real | shared_ragged_array | Subroutine | |
shared_deallocate_mpi | shared_memory_mpi_bool | Interface | |
shared_deallocate_mpi | shared_memory_mpi_int | Interface | |
shared_deallocate_mpi | shared_memory_mpi_int64 | Interface | |
shared_deallocate_mpi | shared_memory_mpi_doub | Interface | |
shared_deallocate_mpi | shared_memory_mpi_comp | Interface | |
shared_deallocate_mpi | shared_memory_mpi_comp2D | Interface | |
shared_deallocate_mpi | shared_memory_mpi_arr_int | Interface | |
shared_deallocate_mpi | shared_memory_mpi_arr_int64 | Interface | |
shared_deallocate_mpi_arr_int | shared_memory_mpi_arr_int | Subroutine | |
shared_deallocate_mpi_arr_int64 | shared_memory_mpi_arr_int64 | Subroutine | |
shared_deallocate_mpi_bool | shared_memory_mpi_bool | Subroutine | |
shared_deallocate_mpi_comp | shared_memory_mpi_comp | Subroutine | |
shared_deallocate_mpi_comp2D | shared_memory_mpi_comp2D | Subroutine | |
shared_deallocate_mpi_doub | shared_memory_mpi_doub | Subroutine | |
shared_deallocate_mpi_int | shared_memory_mpi_int | Subroutine | |
shared_deallocate_mpi_int64 | shared_memory_mpi_int64 | Subroutine | |
shared_rht_lookup | shared_rhash | Subroutine | 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_mpi | shared_memory_mpi | Subroutine | |
sign_gt | DetBitOps | Function | |
sign_lt | DetBitOps | Function | |
similarity_transform | unit_test_helpers | Function | |
Sing_Hist_SearchOccDets | rdm_explicit | Subroutine | |
Sing_SearchOccDets | rdm_explicit | Subroutine | |
singleEnd | guga_excitations | Subroutine | |
singles_allocate_and_init | pchb_excitgen | Subroutine | |
singles_from_keyword | pchb_excitgen | Function | Parse a given keyword into the possible weighting schemes |
singles_from_keyword | gasci_singles_main | Function | Parse a given keyword into the possible weighting schemes |
singles_search_guga | guga_rdm | Subroutine | |
singleStochasticEnd | guga_excitations | Subroutine | |
singleStochasticUpdate | guga_excitations | Subroutine | |
singleUpdate | guga_excitations | Subroutine | |
site | lattice_mod | Interface | |
site_constructor | lattice_mod | Function | |
size | orb_idx_mod | Interface | |
size_SpatOrbIdx_t | orb_idx_mod | Function | |
size_SpinOrbIdx_t | orb_idx_mod | Function | |
size_TokenIterator_t | input_parser_mod | Function | Return the number of tokens in this Iterator. |
SLATCOULFOU | fcoul_mod | Subroutine | |
sltcnd | sltcnd_mod | Function | |
sltcnd_0_base | sltcnd_mod | Function | |
sltcnd_0_base_ua | sltcnd_mod | Function | |
sltcnd_0_purify_spin_full_s2 | sltcnd_mod | Function | |
sltcnd_0_purify_spin_only_ladder | sltcnd_mod | Function | |
sltcnd_0_tc | sltcnd_mod | Function | |
sltcnd_0_tc_ua | sltcnd_mod | Function | |
sltcnd_1_base | sltcnd_mod | Function | |
sltcnd_1_base_ua | sltcnd_mod | Function | |
sltcnd_1_kernel | sltcnd_mod | Function | |
sltcnd_1_kernel_ua | sltcnd_mod | Function | |
sltcnd_1_tc | sltcnd_mod | Function | |
sltcnd_1_tc_ua | sltcnd_mod | Function | |
sltcnd_2_base_ua | sltcnd_mod | Function | |
sltcnd_2_kernel | sltcnd_mod | Function | |
sltcnd_2_kernel_ua | sltcnd_mod | Function | |
sltcnd_2_kernel_ua_3b | sltcnd_mod | Function | |
sltcnd_2_tc | sltcnd_mod | Function | |
sltcnd_2_tc_ua | sltcnd_mod | Function | |
sltcnd_2_use_nI_invariant | sltcnd_mod | Function | |
sltcnd_3_tc | sltcnd_mod | Function | |
sltcnd_3_tc_ua | sltcnd_mod | Function | |
sltcnd_3_use_nI_invariant | sltcnd_mod | Function | |
sltcnd_compat | sltcnd_mod | Function | |
sltcnd_excit | sltcnd_mod | Interface | @brief
Evaluate Matrix Element for different excitations
using the Slater-Condon rules. Read more… |
sltcnd_excit_Excite_Further_t | sltcnd_mod | Function | @brief
Excitations further than max_excit_rank should return 0 Read more… |
sltcnd_excit_SpinOrbIdx_t_Excite_1_t | sltcnd_mod | Function | @brief
Evaluate Matrix Element for Excite_1_t. Read more… |
sltcnd_excit_SpinOrbIdx_t_Excite_2_t | sltcnd_mod | Function | @brief
Evaluate Matrix Element for Excite_2_t. Read more… |
sltcnd_knowIC | sltcnd_mod | Function | |
SLTCNDT | scrtransf_mod | Subroutine | |
sort | sort_mod_int | Interface | |
sort | sort_mod_int64 | Interface | |
sort | sort_mod_doub | Interface | |
sort | sort_mod_sym | Interface | |
sort | sort_mod_sympairprod | Interface | |
sort | sort_mod_cmplx | Interface | |
sort | sort_mod_a_i | Interface | |
sort | sort_mod_a_i64 | Interface | |
sort | sort_mod_a_i64_custom | Interface | |
sort | sort_mod_a_i_custom | Interface | |
sort | sort_mod_a_d | Interface | |
sort | sort_mod_i_i | Interface | |
sort | sort_mod_i_d | Interface | |
sort | sort_mod_i_a_i | Interface | |
sort | sort_mod_i_a_i64 | Interface | |
sort | sort_mod_i_a_d | Interface | |
sort | sort_mod_i_a_c | Interface | |
sort | sort_mod_d_i | Interface | |
sort | sort_mod_d_d | Interface | |
sort | sort_mod_d_i64 | Interface | |
sort | sort_mod_d_a_i | Interface | |
sort | sort_mod_d_a_i64 | Interface | |
sort | sort_mod_d_a_d | Interface | |
sort | sort_mod_sym_a_i | Interface | |
sort | sort_mod_sym_a_i64 | Interface | |
sort | sort_mod_i64_i64 | Interface | |
sort | sort_mod_i64_d | Interface | |
sort | sort_mod_i64_a_i | Interface | |
sort | sort_mod_int64_arr_int64 | Interface | |
sort | sort_mod_i64_a_d | Interface | |
sort | sort_mod_i64_a_c | Interface | |
sort | sort_mod_i_d_d | Interface | |
sort | sort_mod_i64_d_d | Interface | |
sort | sort_mod_i_a_i_d_i | Interface | |
sort | sort_mod_i64_a_i64_d_i64 | Interface | |
sort | sort_mod_i_a_i64_d_i | Interface | |
sort | sort_mod_i64_a_i_d_i64 | Interface | |
sort | sort_mod_a_i_a_i | Interface | |
sort | sort_mod_a_i_a_i_custom | Interface | |
sort | sort_mod_a_i_a_d | Interface | |
sort | sort_mod_a_i_i | Interface | |
sort | sort_mod_a_i_d | Interface | |
sort | sort_mod_a_i64_a_i64 | Interface | |
sort | sort_mod_a_i64_a_i64_custom | Interface | |
sort | sort_mod_a_i64_a_d | Interface | |
sort | sort_mod_a_i64_a_d_custom | Interface | |
sort | sort_mod_a_i64_i | Interface | |
sort | sort_mod_a_i64_i64 | Interface | |
sort | sort_mod_a_i64_d | Interface | |
sort | sort_mod_a_d_d | Interface | |
sort | sort_mod_a_d_i | Interface | |
sort | sort_mod_a_d_a_d | Interface | |
sort | sort_mod_a_d_a_i | Interface | |
sort | sort_mod_a_d_a_i64 | Interface | |
sort | sort_mod_a_i_i_d | Interface | |
sort | sort_mod_a_i_i64_d | Interface | |
sort | sort_mod_a_i64_i_d | Interface | |
sort | sort_mod_a_i64_d_d | Interface | |
sort | sort_mod_a_i64_i64_d | Interface | |
sort | sort_mod_i_a_i64_l | Interface | |
sort | sort_mod_i64_a_i64_l | Interface | |
sort | sort_mod_i_a_i_d | Interface | |
sort | sort_mod_i64_a_i_d | Interface | |
sort | sort_mod_i_a_i64_d | Interface | |
sort | sort_mod_i64_a_i64_d | Interface | |
sort | sort_mod_d_d_d | Interface | |
sort | sort_mod_d_a_d_i | Interface | |
sort | sort_mod_d_a_d_i64 | Interface | |
sort | sort_mod_c_c_c | Interface | |
sort | sort_mod_i_i_i64_i | Interface | |
sort | sort_mod_d_d_d_i | Interface | |
sort | sort_mod_d_d_d_i64 | Interface | |
sort | sort_mod_i64_i_i_i | Interface | |
sort | sort_mod_a_i64_i_d_i | Interface | |
sort | sort_mod_a_i64_i64_d_i64 | Interface | |
sort | sort_mod_a_i_i_d_i | Interface | |
sort | sort_mod_a_i_i64_d_i64 | Interface | |
sort | sort_mod_i64_i64_i_i_i | Interface | |
sort_a_d | sort_mod_a_d | Subroutine | a is the pivot value |
sort_a_d_a_d | sort_mod_a_d_a_d | Subroutine | a is the pivot value |
sort_a_d_a_i | sort_mod_a_d_a_i | Subroutine | a is the pivot value |
sort_a_d_a_i64 | sort_mod_a_d_a_i64 | Subroutine | a is the pivot value |
sort_a_d_d | sort_mod_a_d_d | Subroutine | a is the pivot value |
sort_a_d_i | sort_mod_a_d_i | Subroutine | a is the pivot value |
sort_a_i | sort_mod_a_i | Subroutine | a is the pivot value |
sort_a_i64 | sort_mod_a_i64 | Subroutine | a is the pivot value |
sort_a_i64_a_d | sort_mod_a_i64_a_d | Subroutine | a is the pivot value |
sort_a_i64_a_d_custom | sort_mod_a_i64_a_d_custom | Subroutine | a is the pivot value |
sort_a_i64_a_i64 | sort_mod_a_i64_a_i64 | Subroutine | a is the pivot value |
sort_a_i64_a_i64_custom | sort_mod_a_i64_a_i64_custom | Subroutine | a is the pivot value |
sort_a_i64_custom | sort_mod_a_i64_custom | Subroutine | a is the pivot value |
sort_a_i64_d | sort_mod_a_i64_d | Subroutine | a is the pivot value |
sort_a_i64_d_d | sort_mod_a_i64_d_d | Subroutine | a is the pivot value |
sort_a_i64_i | sort_mod_a_i64_i | Subroutine | a is the pivot value |
sort_a_i64_i64 | sort_mod_a_i64_i64 | Subroutine | a is the pivot value |
sort_a_i64_i64_d | sort_mod_a_i64_i64_d | Subroutine | a is the pivot value |
sort_a_i64_i64_d_i64 | sort_mod_a_i64_i64_d_i64 | Subroutine | a is the pivot value |
sort_a_i64_i_d | sort_mod_a_i64_i_d | Subroutine | a is the pivot value |
sort_a_i64_i_d_i | sort_mod_a_i64_i_d_i | Subroutine | a is the pivot value |
sort_a_i_a_d | sort_mod_a_i_a_d | Subroutine | a is the pivot value |
sort_a_i_a_i | sort_mod_a_i_a_i | Subroutine | a is the pivot value |
sort_a_i_a_i_custom | sort_mod_a_i_a_i_custom | Subroutine | a is the pivot value |
sort_a_i_custom | sort_mod_a_i_custom | Subroutine | a is the pivot value |
sort_a_i_d | sort_mod_a_i_d | Subroutine | a is the pivot value |
sort_a_i_i | sort_mod_a_i_i | Subroutine | a is the pivot value |
sort_a_i_i64_d | sort_mod_a_i_i64_d | Subroutine | a is the pivot value |
sort_a_i_i64_d_i64 | sort_mod_a_i_i64_d_i64 | Subroutine | a is the pivot value |
sort_a_i_i_d | sort_mod_a_i_i_d | Subroutine | a is the pivot value |
sort_a_i_i_d_i | sort_mod_a_i_i_d_i | Subroutine | a is the pivot value |
sort_c_c_c | sort_mod_c_c_c | Subroutine | a is the pivot value |
sort_cmplx | sort_mod_cmplx | Subroutine | a is the pivot value |
sort_d_a_d | sort_mod_d_a_d | Subroutine | a is the pivot value |
sort_d_a_d_i | sort_mod_d_a_d_i | Subroutine | a is the pivot value |
sort_d_a_d_i64 | sort_mod_d_a_d_i64 | Subroutine | a is the pivot value |
sort_d_a_i | sort_mod_d_a_i | Subroutine | a is the pivot value |
sort_d_a_i64 | sort_mod_d_a_i64 | Subroutine | a is the pivot value |
sort_d_d | sort_mod_d_d | Subroutine | a is the pivot value |
sort_d_d_d | sort_mod_d_d_d | Subroutine | a is the pivot value |
sort_d_d_d_i | sort_mod_d_d_d_i | Subroutine | a is the pivot value |
sort_d_d_d_i64 | sort_mod_d_d_d_i64 | Subroutine | a is the pivot value |
sort_d_i | sort_mod_d_i | Subroutine | a is the pivot value |
sort_d_i64 | sort_mod_d_i64 | Subroutine | a is the pivot value |
sort_doub | sort_mod_doub | Subroutine | a is the pivot value |
sort_i64_a_c | sort_mod_i64_a_c | Subroutine | a is the pivot value |
sort_i64_a_d | sort_mod_i64_a_d | Subroutine | a is the pivot value |
sort_i64_a_i | sort_mod_i64_a_i | Subroutine | a is the pivot value |
sort_i64_a_i64_d | sort_mod_i64_a_i64_d | Subroutine | a is the pivot value |
sort_i64_a_i64_d_i64 | sort_mod_i64_a_i64_d_i64 | Subroutine | a is the pivot value |
sort_i64_a_i64_l | sort_mod_i64_a_i64_l | Subroutine | a is the pivot value |
sort_i64_a_i_d | sort_mod_i64_a_i_d | Subroutine | a is the pivot value |
sort_i64_a_i_d_i64 | sort_mod_i64_a_i_d_i64 | Subroutine | a is the pivot value |
sort_i64_d | sort_mod_i64_d | Subroutine | a is the pivot value |
sort_i64_d_d | sort_mod_i64_d_d | Subroutine | a is the pivot value |
sort_i64_i64 | sort_mod_i64_i64 | Subroutine | a is the pivot value |
sort_i64_i64_i_i_i | sort_mod_i64_i64_i_i_i | Subroutine | a is the pivot value |
sort_i64_i_i_i | sort_mod_i64_i_i_i | Subroutine | a is the pivot value |
sort_i_a_c | sort_mod_i_a_c | Subroutine | a is the pivot value |
sort_i_a_d | sort_mod_i_a_d | Subroutine | a is the pivot value |
sort_i_a_i | sort_mod_i_a_i | Subroutine | a is the pivot value |
sort_i_a_i64 | sort_mod_i_a_i64 | Subroutine | a is the pivot value |
sort_i_a_i64_d | sort_mod_i_a_i64_d | Subroutine | a is the pivot value |
sort_i_a_i64_d_i | sort_mod_i_a_i64_d_i | Subroutine | a is the pivot value |
sort_i_a_i64_l | sort_mod_i_a_i64_l | Subroutine | a is the pivot value |
sort_i_a_i_d | sort_mod_i_a_i_d | Subroutine | a is the pivot value |
sort_i_a_i_d_i | sort_mod_i_a_i_d_i | Subroutine | a is the pivot value |
sort_i_d | sort_mod_i_d | Subroutine | a is the pivot value |
sort_i_d_d | sort_mod_i_d_d | Subroutine | a is the pivot value |
sort_i_i | sort_mod_i_i | Subroutine | a is the pivot value |
sort_i_i_i64_i | sort_mod_i_i_i64_i | Subroutine | a is the pivot value |
sort_int | sort_mod_int | Subroutine | a is the pivot value |
sort_int64 | sort_mod_int64 | Subroutine | a is the pivot value |
sort_int64_arr_int64 | sort_mod_int64_arr_int64 | Subroutine | a is the pivot value |
sort_orbitals | ras | Subroutine | |
sort_space_by_proc | semi_stoch_procs | Subroutine | |
sort_states_by_energy | semi_stoch_procs | Subroutine | |
sort_sym | sort_mod_sym | Subroutine | a is the pivot value |
sort_sym_a_i | sort_mod_sym_a_i | Subroutine | a is the pivot value |
sort_sym_a_i64 | sort_mod_sym_a_i64 | Subroutine | a is the pivot value |
sort_sympairprod | sort_mod_sympairprod | Subroutine | a is the pivot value |
sort_unique | lattice_mod | Function | |
sorting | sdt_amplitudes | Interface | |
sorting_doubles_t | sdt_amplitudes | Subroutine | |
sorting_singles_t | sdt_amplitudes | Subroutine | |
sorting_triples_t | sdt_amplitudes | Subroutine | |
spatial | UMatCache | Function | |
spatial_bit_det | DetBitOps | Function | |
spawn_criterium | fcimc_helper | Function | |
spawn_rate_full | cont_time_rates | Function | |
special_union_complement | sets_mod | Interface | 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_int32 | sets_mod | Function | |
special_union_complement_integer_int64 | sets_mod | Function | |
spin_allowed | excitation_types | Interface | Return true if the excitation preserves the overall spin-projection |
spin_allowed_Excite_0_t | excitation_types | Function | |
spin_allowed_Excite_1_t | excitation_types | Function | |
spin_allowed_Excite_2_t | excitation_types | Function | |
spin_allowed_Excite_3_t | excitation_types | Function | |
spin_momentum | SD_spin_purification_mod | Function | Return the angular momentum for a spin quantum number s. |
spin_purify | lattice_models_utils | Subroutine | |
spin_q_num | SD_spin_purification_mod | Function | Return the spin quantum number for a given angular momentum. Read more… |
spin_sym_ilut | DetBitOps | Subroutine | |
spinKMatContrib | kMatProjE | Function | |
SpinOrbIdx_t | orb_idx_mod | Interface | |
SpinOrbIdx_t_from_SpatOrbIdx_t | orb_idx_mod | Function | |
SpinOrbSymSetup | GenRandSymExcitNUMod | Subroutine | 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. |
split | fortran_strings | Function | @brief
Split string by delimiter (defaults to space). |
split | fortran_strings | Function | @brief
Split string by delimiter (defaults to space). |
ssquared_contrib | hist | Function | |
Standalone_Errors | errors | Subroutine | |
start_walkers_from_core_ground | semi_stoch_procs | Subroutine | |
start_walkers_from_core_ground_nonhermit | semi_stoch_procs | Subroutine | |
stats_out | util_mod_numerical_int32 | Interface | |
stats_out | util_mod_numerical_int64 | Interface | |
stats_out | util_mod_numerical_real | Interface | |
stats_out | util_mod_numerical_doub | Interface | |
stats_out_doub | util_mod_numerical_doub | Subroutine | |
stats_out_int32 | util_mod_numerical_int32 | Subroutine | |
stats_out_int64 | util_mod_numerical_int64 | Subroutine | |
stats_out_real | util_mod_numerical_real | Subroutine | |
stochastic_round | util_mod | Function | |
stochastic_round_r | util_mod | Function | |
stochRoundSpawn | AnnihilationMod | Subroutine | |
stop_all | error_handling_neci | Subroutine | |
stop_all | error_handling_neci | Subroutine | |
stop_tau_search | tau_main | Interface | |
stop_tau_search | tau_main | Interface | |
store_ci_coeff | sdt_amplitudes | Subroutine | |
store_decoding | global_det_data | Subroutine | |
store_hf_coeff | matrix_util | Subroutine | |
store_hf_coeff | matrix_util | Subroutine | |
store_krylov_vec | kp_fciqmc_procs | Subroutine | |
store_parent_with_spawned | rdm_general | Subroutine | |
store_spawn | global_det_data | Subroutine | |
store_whole_core_space | semi_stoch_procs | Subroutine | |
store_whole_initiator_space | initiator_space_procs | Subroutine | |
str | fortran_strings | Interface | @brief
Convert to Fortran string Read more… |
str | fortran_strings | Interface | @brief
Convert to Fortran string Read more… |
strlen_wrap | util_mod | Interface | |
stupid_search | analyse_wf_symmetry | Function | |
sub_SpinProj_t_SpinProj_t | orb_idx_mod | Function | |
subset | sets_mod | Interface | Check if A is a subset of B. |
subset_integer_int32 | sets_mod | Function | |
subset_integer_int64 | sets_mod | Function | Check if A is a subset of B |
subspace_expansion | davidson_neci | Subroutine | |
subspace_expansion_lanczos | ftlm_neci | Subroutine | |
subspace_expansion_ss | davidson_semistoch | Subroutine | |
subspace_extraction | davidson_neci | Subroutine | |
subspace_extraction_ftlm | ftlm_neci | Subroutine | |
subspace_extraction_sl | spectral_lanczos | Subroutine | |
subspace_extraction_ss | davidson_semistoch | Subroutine | |
subtract_k_vec | lattice_mod | Function | |
sum | orb_idx_mod | Interface | |
sum_hop_transcorr_factor | real_space_hubbard | Interface | |
sum_hop_transcorr_factor_orb | real_space_hubbard | Function | |
sum_hop_transcorr_factor_vec | real_space_hubbard | Function | |
sum_spin_transcorr_factor | real_space_hubbard | Interface | |
sum_spin_transcorr_factor_orb | real_space_hubbard | Function | |
sum_spin_transcorr_factor_vec | real_space_hubbard | Function | |
sum_SpinProj_t | orb_idx_mod | Function | |
SumCorrectionContrib | rdm_general | Subroutine | |
SumEContrib | fcimc_helper | Subroutine | |
SumEContrib_different_refs | fcimc_helper | Subroutine | |
SumFock | sltcnd_mod | Function | |
sumFunc | impurity_models | Interface | |
SuperGroupIndexer_t | gasci_supergroup_index | Interface | |
swap | util_mod | Interface | |
swap_excitations | lattice_models_utils | Interface | |
swap_excitations_higher | lattice_models_utils | Subroutine | |
swap_excitations_singles | lattice_models_utils | Subroutine | |
swap_int32 | util_mod | Subroutine | |
swap_int64 | util_mod | Subroutine | |
SwapOneEFieldInts | OneEInts | Subroutine | |
SwapOneEPropInts | OneEInts | Subroutine | |
SwapTMat | OneEInts | Subroutine | |
symAllowed | pcpp_excitgen | Function | |
SymAllowedExcit | sym_general_mod | Function | |
SymAssign | SystemData | Subroutine | |
SymConj | sym_mod | Function | |
SymEq | SystemData | Function | |
SYMEQ | sym_mod | Function | |
SYMGENALLEXCITS | symexcit.F90 | Subroutine | |
SYMGENEXCITIT | symexcit.F90 | Subroutine | |
SymGenExcitIt2 | symexcit.F90 | Subroutine | |
SymGenExcitIt_GenDouble | symexcit.F90 | Subroutine | |
SymGenExcitIt_GenSingle | symexcit.F90 | Subroutine | |
SymGenExcitIt_GetNextPair | symexcit.F90 | Subroutine | |
SymGenExcitIt_MakeDouble | symexcit.F90 | Subroutine | |
SymGenExcitIt_SetupDouble | symexcit.F90 | Subroutine | |
SymGenExcitIt_SetupSingle | symexcit.F90 | Subroutine | |
SymGenExcitItOld_GenDouble | symexcit.F90 | Subroutine | |
SymGt | SystemData | Function | |
SYMGT | sym_mod | Function | |
SymLt | SystemData | Function | |
SYMLT | sym_mod | Function | |
SYMNE | sym_mod | Function | |
SymNEq | SystemData | Function | |
SymPairAssign | SymData | Subroutine | |
SymPairEq | SymData | Function | |
SymPairGt | SymData | Function | |
SymPairLt | SymData | Function | |
SymPairNEq | SymData | Function | |
SYMPROD | sym_mod | Function | |
SYMSETUPEXCITS3 | symexcit.F90 | Subroutine | |
symsetupexcits3_worker | SymExcit2 | Subroutine | |
SymSetupExcits_CountSingles | symexcit.F90 | Subroutine | |
SymSetupExcits_CountVirtProds | symexcit.F90 | Subroutine | |
SymSetupExcits_CreateClassList | symexcit.F90 | Subroutine | |
SymSetupExcits_CreateCSProds | symexcit.F90 | Subroutine | |
SymSetupExcits_StoreDoubles | symexcit.F90 | Subroutine | |
SymSetupExcits_StoreOccPairs | symexcit.F90 | Subroutine | |
SymSetupExcits_StoreSingles | symexcit.F90 | Subroutine | |
SymSetupExcitsAb_CountSing | symexcit.F90 | Subroutine | |
SymSetupExcitsAb_CountVProds | symexcit.F90 | Subroutine | |
SymSetupExcitsAb_StoreSing | symexcit.F90 | Subroutine | |
sync | shared_rhash | Subroutine | Synchronize the shared resource |
sync | index_rhash | Subroutine | For a MPI-3 shared memory array, synchronization is required after/before each read/write epoch |
sync_bool | shared_array | Subroutine | 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_bool | shared_ragged_array | Subroutine | |
sync_cmplx | shared_array | Subroutine | 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_cmplx | shared_ragged_array | Subroutine | |
sync_int32 | shared_array | Subroutine | 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_int32 | shared_ragged_array | Subroutine | |
sync_int64 | shared_array | Subroutine | 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_int64 | shared_ragged_array | Subroutine | |
sync_rdm_sampling_iter | fcimc_initialisation | Subroutine | |
sync_real | shared_array | Subroutine | 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_real | shared_ragged_array | Subroutine | |
SysCleanup | System | Subroutine | |
SysInit | System | Subroutine | |
SysReadInput | System | Subroutine | |
t_evolve_adjoint | sparse_arrays | Function | |
t_freeze | LMat_freeze | Function | 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_io | gdata_io | Function | |
tAccumEmptyDet | DetBitOps | Function | |
test_abort_spawn | AnnihilationMod | Function | |
test_excitation_generator | unit_test_helper_excitgen | Subroutine | |
test_flag | bit_rep_data | Function | |
test_flag_multi | bit_rep_data | Function | |
test_in_integer_int32 | sets_mod | Function | |
test_in_integer_int64 | sets_mod | Function | |
test_increase_on_loc | guga_main | Function | |
test_not_in_integer_int32 | sets_mod | Function | |
test_not_in_integer_int64 | sets_mod | Function | |
test_SoftExit | soft_exit | Function | |
test_SoftExit | soft_exit | Function | |
test_sym_excit3 | symrandexcit3 | Subroutine | CALL ChangeVars(tDummy,tSoftExitFound,tDummy2)
IF(tSoftExitFound) EXIT |
test_sym_excit_ExMag | symrandexcit_Ex_mag | Subroutine | CALL ChangeVars(tDummy,tSoftExitFound,tDummy2)
IF(tSoftExitFound) EXIT |
TestClosedShellDet | DetBitOps | Function | |
TestForConvergence | RotateOrbsMod | Subroutine | |
TestifDETinCAS | fcimc_helper | Function | |
TestIfDETinCASBit | fcimc_helper | Function | |
TestInitiator | fcimc_helper | Interface | |
TestInitiator_explicit | fcimc_helper | Function | |
TestInitiator_ilut | fcimc_helper | Function | |
TestInitiator_pure_space | fcimc_helper | Function | |
TestMCExit | fcimc_helper | Function | |
TestOrthonormality | RotateOrbsMod | Subroutine | |
TestShakeConvergence | RotateOrbsMod | Subroutine | |
three_body_exchange_contrib | k_space_hubbard | Interface | |
three_body_rpa_contrib | k_space_hubbard | Interface | |
three_body_transcorr_fac | k_space_hubbard | Interface | |
three_body_transcorr_fac_ksym | k_space_hubbard | Function | |
three_body_transcorr_fac_kvec | k_space_hubbard | Function | |
time_hash | replica_estimates | Subroutine | |
TMatInd | OneEInts | Function | |
to_ilut | orb_idx_mod | Function | |
to_int | fortran_strings | Function | |
to_int | fortran_strings | Function | |
to_int32 | fortran_strings | Function | |
to_int32 | fortran_strings | Function | |
to_int64 | fortran_strings | Function | |
to_int64 | fortran_strings | Function | |
to_lower | fortran_strings | Function | Changes a string to lower case |
to_lower | fortran_strings | Function | Changes a string to lower case |
to_realdp | fortran_strings | Function | |
to_realdp | fortran_strings | Function | |
to_realsp | fortran_strings | Function | |
to_realsp | fortran_strings | Function | |
to_str | gasci_singles_pc_weighted | Function | Parse a given keyword into the possible drawing schemes. |
to_str | gasci_pchb_main | Function | |
to_str | gasci_pchb_doubles_select_particles | Function | |
to_str | gasci_singles_main | Function | |
to_str_FCI_PCHB_Options_t | pchb_excitgen | Function | |
to_str_FCI_PCHB_SinglesOptions_t | pchb_excitgen | Function | |
to_str_PCHB_DoublesOptions_t | gasci_pchb_doubles_main | Function | |
to_str_PCHB_HoleSelection_t | gasci_pchb_doubles_main | Function | |
to_upper | fortran_strings | Function | Changes a string to upper case |
to_upper | fortran_strings | Function | Changes a string to upper case |
tokenize | input_parser_mod | Function | Tokenize a line. Read more… |
TotSymRep | sym_mod | Function | |
trans_corr_fac | real_space_hubbard | Function | |
transfer_from_block_form | direct_ci | Subroutine | |
transfer_stochastic_rdm_info | guga_bitRepOps | Subroutine | |
transfer_to_block_form | direct_ci | Subroutine | |
Transform2ElInts | RotateOrbsMod | Subroutine | |
Transform2ElIntsERlocal | RotateOrbsMod | Subroutine | |
Transform2ElIntsMemSave | RotateOrbsMod | Subroutine | |
Transform2ElIntsMemSave_RDM | rdm_nat_orbs | Subroutine | |
transform_states | analyse_wf_symmetry | Subroutine | |
trunc_shift | real_time_procs | Subroutine | |
truncate_initial_state | real_time_init | Subroutine | |
truncate_overlap_states | real_time_init | Subroutine | |
truncateSpawn | AnnihilationMod | Subroutine | |
try_rdm_list_realloc | rdm_data_utils | Subroutine | |
try_rdm_spawn_realloc | rdm_data_utils | Subroutine | |
two_body_contrib | k_space_hubbard | Interface | |
two_body_contrib_ksym | k_space_hubbard | Function | |
two_body_contrib_kvec | k_space_hubbard | Function | |
two_body_transcorr_factor | k_space_hubbard | Interface | |
two_body_transcorr_factor_ksym | k_space_hubbard | Function | |
two_body_transcorr_factor_kvec | k_space_hubbard | Function | |
two_elec_int | rdm_integral_fns | Function | |
UHFGRADDESC | hfbasis_mod | Subroutine | |
UHFSCF | hfbasis_mod | Subroutine | |
UMat2Ind | UMatCache | Function | |
UMatConj | UMatCache | Function | |
UMatInd | UMatCache | Function | |
UMatInd_base | UMatCache | Function | |
uniform_single_excit_wrapper | GenRandSymExcitNUMod | Subroutine | Wrapper function for creating a uniform single excitation |
UniformSingles_do_nothing | exc_gen_class_wrappers | Subroutine | |
UniformSingles_gen_exc | exc_gen_class_wrappers | Subroutine | |
UniformSingles_get_pgen | exc_gen_class_wrappers | Function | |
union_integer_int32 | sets_mod | Function | |
union_integer_int64 | sets_mod | Function | Return A ∪ B
Assume:
1. A and B are sorted.
The result will be sorted. |
unique_quad_ind_2_2 | cc_amplitudes | Function | |
unique_quad_ind_3_1 | cc_amplitudes | Function | |
unset_incoherent_initiator | adi_initiators | Function | |
update_acc_spawns | global_det_data | Subroutine | |
update_coherence_check | adi_references | Subroutine | |
update_compare_trial_file | trial_wf_gen | Subroutine | |
update_delta_psi | verlet_aux | Subroutine | |
update_elapsed_time | real_time_procs | Subroutine | |
update_first_reference | adi_references | Subroutine | |
update_gf_overlap | real_time_procs | Subroutine | |
update_hash_table_ind | hash | Subroutine | |
update_iter_data | fcimc_iter_utils | Subroutine | |
update_matrix_element | guga_bitRepOps | Interface | |
update_matrix_element_real | guga_bitRepOps | Subroutine | |
update_max_ratio | global_det_data | Subroutine | |
update_pcpp_excitgen | pcpp_excitgen | Subroutine | |
update_peak_walker_number | real_time_procs | Subroutine | |
update_pops_sum_all | global_det_data | Subroutine | |
update_real_time_iteration | real_time | Subroutine | |
update_ref_signs | adi_references | Subroutine | |
update_reference_space | adi_references | Subroutine | |
update_run_reference | fcimc_helper | Subroutine | |
update_shift | fcimc_iter_utils | Subroutine | |
update_shift_damping | real_time_procs | Subroutine | |
update_shift_int | global_det_data | Subroutine | |
update_single_ref_sign | adi_references | Subroutine | |
update_tau | tau_search_conventional | Subroutine | |
update_tau | tau_search_conventional | Subroutine | |
update_tau_hist | tau_search_hist | Subroutine | |
update_tau_hist | tau_search_hist | Subroutine | |
update_tau_int | global_det_data | Subroutine | |
update_tot_spawns | global_det_data | Subroutine | |
UpdateLambdas | RotateOrbsMod | Subroutine | |
UpdateOneEInts | OneEInts | Subroutine | |
UpdateRDMCorrectionTerm | rdm_general | Subroutine | |
UseTheForce | RotateOrbsMod | Subroutine | |
uu_tc_interpl | gen_coul_ueg_mod | Function | |
uu_tc_prod | gen_coul_ueg_mod | Function | |
uu_tc_t | gen_coul_ueg_mod | Interface | |
uu_tc_trunc | gen_coul_ueg_mod | Function | |
val_range | shared_rhash | Function | Get the range of hash table values of this ht
@return h_range maximum possible hash value of this ht |
variadic_allocate | scalar_shared_memory_mpi_int | Interface | |
variadic_allocate | scalar_shared_memory_mpi_int64 | Interface | |
variadic_allocate | scalar_shared_memory_mpi_doub | Interface | |
variadic_allocate | scalar_shared_memory_mpi_comp | Interface | |
variadic_allocate_1 | scalar_shared_memory_mpi_int | Interface | |
variadic_allocate_1 | scalar_shared_memory_mpi_int64 | Interface | |
variadic_allocate_1 | scalar_shared_memory_mpi_doub | Interface | |
variadic_allocate_1 | scalar_shared_memory_mpi_comp | Interface | |
variadic_allocate_1_comp | scalar_shared_memory_mpi_comp | Subroutine | |
variadic_allocate_1_doub | scalar_shared_memory_mpi_doub | Subroutine | |
variadic_allocate_1_int | scalar_shared_memory_mpi_int | Subroutine | |
variadic_allocate_1_int64 | scalar_shared_memory_mpi_int64 | Subroutine | |
variadic_allocate_2 | scalar_shared_memory_mpi_int | Interface | |
variadic_allocate_2 | scalar_shared_memory_mpi_int64 | Interface | |
variadic_allocate_2 | scalar_shared_memory_mpi_doub | Interface | |
variadic_allocate_2 | scalar_shared_memory_mpi_comp | Interface | |
variadic_allocate_2_comp | scalar_shared_memory_mpi_comp | Subroutine | |
variadic_allocate_2_doub | scalar_shared_memory_mpi_doub | Subroutine | |
variadic_allocate_2_int | scalar_shared_memory_mpi_int | Subroutine | |
variadic_allocate_2_int64 | scalar_shared_memory_mpi_int64 | Subroutine | |
VASPBasisInit | vasp_init.F90 | Subroutine | |
VASPInitIntegrals | vasp_init.F90 | Subroutine | |
VaspSystemInit | vasp_init.F90 | Subroutine | |
VCOULFOU | fcoul_mod | Subroutine | |
vertex_not_allowed | ras | Function | |
virt_uniform_sym_setup | Determinants_impls | Subroutine | |
walker_death | fcimc_helper | Subroutine | |
walker_death_realtime | real_time_procs | Subroutine | |
walker_death_spawn | real_time_procs | Subroutine | |
warning_neci | error_handling_neci | Interface | |
warning_neci | error_handling_neci | Interface | |
WeightedSingles_do_nothing | exc_gen_class_wrappers | Subroutine | |
WeightedSingles_gen_exc | exc_gen_class_wrappers | Subroutine | |
WeightedSingles_get_pgen | exc_gen_class_wrappers | Function | |
write | unit_test_helper_excitgen | Subroutine | |
write_1d_integer_data_phdf5 | parallel_hdf5_utils | Subroutine | 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_phdf5 | parallel_hdf5_utils | Subroutine | 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_1rdm | rdm_finalising | Subroutine | |
write_1rdm_hdf5 | rdm_hdf5 | Subroutine | Write the 1RDM to an HDF5 archive. |
write_2d_integer_data_phdf5 | parallel_hdf5_utils | Subroutine | 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_buff | hdf5_util | Subroutine | |
write_2d_multi_arr_chunk_buff | hdf5_util | Subroutine | |
write_2d_real_data_phdf5 | parallel_hdf5_utils | Subroutine | 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_hdf5 | rdm_hdf5 | Subroutine | Write the 2RDM to an HDF5 archive. |
write_accumulator_data | hdf5_popsfile | Subroutine | |
write_calc_data | hdf5_popsfile | Subroutine | |
write_ci_coeff | sdt_amplitudes | Interface | |
write_ci_coeff_doubles_t | sdt_amplitudes | Subroutine | |
write_ci_coeff_singles_t | sdt_amplitudes | Subroutine | |
write_ci_coeff_triples_t | sdt_amplitudes | Subroutine | |
write_core_space | semi_stoch_procs | Subroutine | |
write_cplx_1d_dataset | hdf5_util | Subroutine | |
write_cplx_1d_dataset | hdf5_util | Subroutine | |
write_data_phdf5 | parallel_hdf5_utils | Interface | |
write_det | DeterminantData | Subroutine | |
write_det | orb_idx_mod | Interface | |
write_det_guga | guga_bitRepOps | Subroutine | |
write_det_len | DeterminantData | Subroutine | |
write_det_SpatOrbIdx_t | orb_idx_mod | Subroutine | |
write_det_SpinOrbIdx_t | orb_idx_mod | Subroutine | |
write_double_occ_stats | double_occ_mod | Subroutine | |
write_dp_1d_attribute | hdf5_util | Subroutine | |
write_dp_1d_attribute | hdf5_util | Subroutine | |
write_dp_1d_dataset | hdf5_util | Subroutine | |
write_dp_1d_dataset | hdf5_util | Subroutine | |
write_dp_scalar | hdf5_util | Subroutine | |
write_dp_scalar | hdf5_util | Subroutine | |
write_evales_and_transform_mat | rdm_nat_orbs | Subroutine | |
write_ex_state_data | kp_fciqmc_procs | Subroutine | |
write_ex_state_header | kp_fciqmc_procs | Subroutine | |
write_exact_spec_testsuite_data | exact_spectrum | Subroutine | |
write_fcimcstats2 | fcimc_output | Subroutine | |
write_ftlm_testsuite_data | ftlm_neci | Subroutine | |
write_GAS_info | gasci_util | Subroutine | Write info about the GAS constraints to iunit Read more… |
write_gdata | gdata_io | Subroutine | |
write_gdata_hdf5 | gdata_io | Subroutine | |
write_guga_list | guga_bitRepOps | Subroutine | |
write_H_mat | guga_write_H_matrix | Subroutine | |
Write_HEMatrix | hfbasis_mod | Subroutine | |
write_int32_attribute | hdf5_util | Subroutine | |
write_int32_attribute | hdf5_util | Subroutine | |
write_int64_1d_dataset | hdf5_util | Interface | |
write_int64_1d_dataset | hdf5_util | Interface | |
write_int64_1d_dataset_4 | hdf5_util | Subroutine | |
write_int64_1d_dataset_4 | hdf5_util | Subroutine | |
write_int64_1d_dataset_8 | hdf5_util | Subroutine | |
write_int64_1d_dataset_8 | hdf5_util | Subroutine | |
write_int64_attribute | hdf5_util | Subroutine | |
write_int64_attribute | hdf5_util | Subroutine | |
write_int64_scalar | hdf5_util | Interface | |
write_int64_scalar | hdf5_util | Interface | |
write_int64_scalar_4 | hdf5_util | Subroutine | |
write_int64_scalar_4 | hdf5_util | Subroutine | |
write_int64_scalar_8 | hdf5_util | Subroutine | |
write_int64_scalar_8 | hdf5_util | Subroutine | |
write_kpfciqmc_testsuite_data | kp_fciqmc_procs | Subroutine | |
write_kspace_umat | hubbard_mod | Subroutine | |
write_local_spin_stats | local_spin | Subroutine | |
write_log_scalar | hdf5_util | Interface | |
write_log_scalar | hdf5_util | Interface | |
write_log_scalar_4 | hdf5_util | Subroutine | |
write_log_scalar_4 | hdf5_util | Subroutine | |
write_log_scalar_8 | hdf5_util | Subroutine | |
write_log_scalar_8 | hdf5_util | Subroutine | |
write_mat | orthogonalise | Subroutine | |
write_matrix | display_matrices | Interface | |
write_matrix | display_matrices | Interface | |
write_matrix_1D | display_matrices | Subroutine | |
write_matrix_1D | display_matrices | Subroutine | |
write_matrix_2D | display_matrices | Subroutine | |
write_matrix_2D | display_matrices | Subroutine | |
write_max_ratio | global_det_data | Subroutine | |
write_max_ratio_as_int | global_det_data | Subroutine | |
write_metadata | hdf5_popsfile | Subroutine | |
write_most_pop_core_at_end | semi_stoch_gen | Subroutine | |
write_overlap_state | real_time_aux | Subroutine | |
write_overlap_state_serial | real_time_aux | Subroutine | |
write_padding_init | fcimc_output | Subroutine | |
write_pops_det | PopsfileMod | Function | |
write_pops_norm | PopsfileMod | Subroutine | |
write_popsfile_hdf5 | hdf5_popsfile | Subroutine | |
write_popsfile_header | PopsfileMod | Subroutine | |
WRITE_PSI | read_psi_mod | Subroutine | |
WRITE_PSI_COMP | read_psi_mod | Subroutine | |
write_rdm_est_file_header | rdm_estimators | Subroutine | |
write_rdm_estimates | rdm_estimators | Subroutine | |
write_rdms_hdf5 | rdm_hdf5 | Subroutine | Write all RDMs specified in the input to an HDF5 archive. |
write_spat_doub_occ_stats | double_occ_mod | Subroutine | |
write_spec_lanc_testsuite_data | spectral_lanczos | Subroutine | |
write_spin_diff_stats | double_occ_mod | Subroutine | |
write_string_attribute | hdf5_util | Subroutine | |
write_string_attribute | hdf5_util | Subroutine | |
write_tau_opt | hdf5_popsfile | Subroutine | |
write_trial_space | trial_wf_gen | Subroutine | |
write_walkers | hdf5_popsfile | Subroutine | |
write_zero_hist_excit_tofrom | hist | Subroutine | |
WRITEALLSYM | sym_mod | Subroutine | |
writeAPVals | global_det_data | Subroutine | |
writeAPValsAsInt | global_det_data | Subroutine | |
WRITEBASIS | Determinants | Subroutine | |
writebitdet | bit_reps | Subroutine | |
WRITECHARS | sym_mod | Subroutine | |
WRITECHARSF | sym_mod | Subroutine | |
WriteDetBit | Determinants | Subroutine | |
WriteDoubHisttofile | RotateOrbsMod | Subroutine | |
WriteFCIMCStats | fcimc_output | Subroutine | |
WriteFciMCStatsHeader | fcimc_output | Subroutine | |
writeFVals | global_det_data | Subroutine | |
writeFValsAsInt | global_det_data | Subroutine | |
WRITEHFPSIALL | hfbasis_mod | Subroutine | |
WriteHistogram | fcimc_output | Subroutine | |
WriteHistogramEnergies | fcimc_output | Subroutine | |
WriteInitPops | FciMCLoggingMod | Subroutine | |
WRITEIRREPTAB | sym_mod | Subroutine | |
WriteMatrix | RPA_Mod | Subroutine | |
WriteMemLogHeader | MemoryManager | Subroutine | |
WriteMemLogHeader | MemoryManager | Subroutine | |
WriteMemSize | MemoryManager | Subroutine | |
WriteMemSize | MemoryManager | Subroutine | |
WriteSingHisttofile | RotateOrbsMod | Subroutine | |
WriteStats | RotateOrbsMod | Subroutine | |
WRITESYM | sym_mod | Subroutine | |
WRITESYMTABLE | sym_mod | Subroutine | |
WriteTMat | OneEInts | Subroutine | |
WriteToPopsfileParOneArr | PopsfileMod | Subroutine | !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 Read more… |
WriteTransformMat | RotateOrbsMod | Subroutine | |
WriteUMatCacheStats | UMatCache | Subroutine | |
WriteVector | RPA_Mod | Subroutine | |
zero_factors_array | direct_ci | Subroutine | |
zero_minus_start_double | guga_matrixElements | Function | |
zero_minus_staying_double | guga_matrixElements | Function | |
zero_minus_switching_double | guga_matrixElements | Function | |
zero_parent | bit_reps | Subroutine | |
zero_plus_start_double | guga_matrixElements | Function | |
zero_plus_staying_double | guga_matrixElements | Function | |
zero_plus_switching_double | guga_matrixElements | Function | |
ZeroOccVirtElements | RotateOrbsMod | Subroutine | |
ZIO | init_coul_mod | Function | |