mpi

Contains all the functions and providers for parallelization with MPI.

Providers

mpi_initialized

File : mpi/mpi.irp.f

logical :: mpi_initialized

Always true. Initialized MPI

Needed by:

  • ezfio_filename

mpi_master

File : mpi/mpi.irp.f

logical :: mpi_master

If true, rank is zero

Needs:

  • mpi_rank

Needed by:

  • absolute_eig

  • act_mos_opt

  • adaptive_pt2_max

  • ao_cartesian

  • ao_cholesky_threshold

  • ao_coef

  • ao_expo

  • ao_expo_im

  • ao_expo_phase

  • ao_expo_pw

  • ao_integrals_threshold

  • ao_md5

  • ao_normalized

  • ao_nucl

  • ao_num

  • ao_one_e_integrals_threshold

  • ao_ortho_canonical_coef

  • ao_power

  • ao_prim_num

  • ao_two_e_integrals_in_map

  • avoid_saddle

  • basis

  • basis_nucleus_index

  • calc_dipole_moment

  • calc_energy_components

  • calc_osc_str

  • calc_tr_dipole_moment

  • ci_energy

  • correlation_energy_ratio_max

  • correlation_functional

  • criterion_casscf

  • csf_based

  • damping_for_rs_dft

  • data_energy_proj

  • data_energy_var

  • data_one_e_dm_alpha_ao

  • data_one_e_dm_alpha_mo

  • data_one_e_dm_beta_ao

  • data_one_e_dm_beta_mo

  • davidson_sze_max

  • density_for_dft

  • diag_hess_cas

  • disk_based_davidson

  • distributed_davidson

  • do_ao_cholesky

  • do_mom

  • do_ormas

  • do_pseudo

  • do_pt2

  • elec_alpha_num

  • elec_beta_num

  • element_name

  • exchange_functional

  • excitation_alpha_max

  • excitation_beta_max

  • excitation_max

  • excitation_ref

  • fast_2rdm

  • frozen_orb_scf

  • h0_type

  • hess_cv_cv

  • hf_exchange

  • io_ao_cholesky

  • io_ao_integrals_kinetic

  • io_ao_integrals_n_e

  • io_ao_integrals_overlap

  • io_ao_integrals_pseudo

  • io_ao_one_e_integrals

  • io_ao_two_e_integrals

  • io_ao_two_e_integrals_erf

  • io_mo_cholesky

  • io_mo_integrals_kinetic

  • io_mo_integrals_n_e

  • io_mo_integrals_pseudo

  • io_mo_one_e_integrals

  • io_mo_two_e_integrals

  • io_mo_two_e_integrals_erf

  • io_nuclear_repulsion

  • io_two_body_rdm_aa

  • io_two_body_rdm_ab

  • io_two_body_rdm_bb

  • io_two_body_rdm_spin_trace

  • is_periodic

  • level_shift

  • level_shift_casscf

  • lin_dep_cutoff

  • max_dim_diis

  • mo_class

  • mo_coef

  • mo_coef_aux

  • mo_coef_imag

  • mo_guess_type

  • mo_integrals_cache_shift

  • mo_integrals_threshold

  • mo_label

  • mo_num

  • mo_occ

  • mo_two_e_integrals_erf_in_map

  • mo_two_e_integrals_in_map

  • mu_dft_type

  • mu_erf

  • n_act_orb

  • n_big_act_orb

  • n_core_orb

  • n_del_orb

  • n_det

  • n_det_generators

  • n_det_max

  • n_det_max_full

  • n_det_max_opt

  • n_det_print_wf

  • n_det_selectors

  • n_inact_orb

  • n_int

  • n_it_scf_max

  • n_pts_charge

  • n_states

  • n_states_diag

  • n_virt_orb

  • nb_it_max_lambda

  • nb_it_max_pre_search

  • no_core_density

  • no_oa_or_av_opt

  • normalize_dm

  • nthreads_davidson

  • nthreads_pt2

  • nucl_charge

  • nucl_charge_remove

  • nucl_coord

  • nucl_label

  • nucl_num

  • nuclear_repulsion

  • nucleus_shell_num

  • only_expected_s2

  • optimization_max_nb_iter

  • optimization_method

  • ormas_max_e

  • ormas_min_e

  • ormas_mstart

  • ormas_n_space

  • point_charges

  • prim_coef

  • prim_expo

  • prim_normalization_factor

  • prim_num

  • primitives_normalized

  • print_all_transitions

  • pruning

  • pseudo_dz_k

  • pseudo_dz_kl

  • pseudo_grid_rmax

  • pseudo_grid_size

  • pseudo_klocmax

  • pseudo_kmax

  • pseudo_lmax

  • pseudo_n_k

  • pseudo_n_kl

  • pseudo_sym

  • pseudo_v_k

  • pseudo_v_kl

  • psi_cas

  • psi_coef

  • psi_coef_max

  • psi_det

  • psi_det_alpha_unique

  • psi_det_beta_unique

  • psi_det_size

  • pt2_e0_denominator

  • pt2_f

  • pt2_max

  • pt2_min_casscf

  • pt2_min_parallel_tasks

  • pt2_n_teeth

  • pt2_relative_error

  • pts_charge_coord

  • pts_charge_z

  • qp_max_mem

  • read_wf

  • restore_symm

  • s2_eig

  • save_threshold

  • save_wf_after_selection

  • scf_algorithm

  • selection_factor

  • seniority_max

  • shell_ang_mom

  • shell_index

  • shell_normalization_factor

  • shell_num

  • shell_prim_num

  • small_active_space

  • state_following

  • state_following_casscf

  • target_energy

  • thresh_casscf

  • thresh_cc

  • thresh_delta

  • thresh_eig

  • thresh_model

  • thresh_model_2

  • thresh_opt_max_elem_grad

  • thresh_rho

  • thresh_rho_2

  • thresh_scf

  • thresh_sym

  • thresh_wtg

  • thresh_wtg2

  • threshold_davidson

  • threshold_davidson_from_pt2

  • threshold_diis

  • threshold_generators

  • threshold_nonsym_davidson

  • twice_hierarchy_max

  • typ

  • use_cgtos

  • use_only_lr

  • variance_max

  • version_avoid_saddle

  • version_lambda_search

  • weight_one_e_dm

  • weight_selection

  • without_diagonal

mpi_rank

File : mpi/mpi.irp.f

integer :: mpi_rank
integer :: mpi_size

Rank of MPI process and number of MPI processes

Needed by:

  • mpi_master

mpi_size

File : mpi/mpi.irp.f

integer :: mpi_rank
integer :: mpi_size

Rank of MPI process and number of MPI processes

Needed by:

  • mpi_master

Subroutines / functions

broadcast_chunks_double:

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_double(A, LDA)

Broadcast with chunks of ~2GB

broadcast_chunks_integer:

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_integer(A, LDA)

Broadcast with chunks of ~2GB

broadcast_chunks_integer8:

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_integer8(A, LDA)

Broadcast with chunks of ~2GB

mpi_print:

File : mpi/mpi.irp.f

subroutine mpi_print(string)

Print string to stdout if the MPI rank is zero.

Needs:

  • mpi_master

Called by:

  • run_slave_main()