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:

  • ao_cartesian

  • ao_coef

  • ao_expo

  • ao_integrals_threshold

  • ao_md5

  • ao_nucl

  • ao_num

  • ao_power

  • ao_prim_num

  • ao_two_e_integrals_in_map

  • cas_bitmask

  • ci_energy

  • correlation_energy_ratio_max

  • 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

  • disk_access_nuclear_repulsion

  • disk_based_davidson

  • distributed_davidson

  • do_direct_integrals

  • do_pseudo

  • do_pt2

  • elec_alpha_num

  • elec_beta_num

  • element_name

  • energy_iterations

  • frozen_orb_scf

  • generators_bitmask

  • generators_bitmask_restart

  • h0_type

  • io_ao_integrals_e_n

  • io_ao_integrals_kinetic

  • 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_integrals_e_n

  • io_mo_integrals_kinetic

  • io_mo_integrals_pseudo

  • io_mo_one_e_integrals

  • io_mo_two_e_integrals

  • io_mo_two_e_integrals_erf

  • level_shift

  • max_dim_diis

  • mo_class

  • mo_coef

  • mo_guess_type

  • mo_integrals_threshold

  • mo_label

  • mo_num

  • mo_occ

  • mo_two_e_integrals_in_map

  • mu_erf

  • n_cas_bitmask

  • n_core_orb

  • n_det

  • n_det_generators

  • n_det_iterations

  • n_det_max

  • n_det_max_full

  • n_det_print_wf

  • n_det_selectors

  • n_generators_bitmask

  • n_generators_bitmask_restart

  • n_int

  • n_it_scf_max

  • n_iter

  • n_states

  • n_states_diag

  • no_ivvv_integrals

  • no_vvv_integrals

  • no_vvvv_integrals

  • nthreads_davidson

  • nthreads_pt2

  • nucl_charge

  • nucl_charge_remove

  • nucl_coord

  • nucl_label

  • nucl_num

  • nuclear_repulsion

  • only_expected_s2

  • 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_iterations

  • pt2_max

  • pt2_n_teeth

  • pt2_relative_error

  • qp_max_mem

  • read_wf

  • s2_eig

  • scf_algorithm

  • selection_factor

  • state_following

  • target_energy

  • thresh_scf

  • thresh_sym

  • threshold_davidson

  • threshold_diis

  • threshold_generators

  • variance_max

  • weight_one_e_dm

  • weight_selection

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()