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294 lines
6.2 KiB
ReStructuredText
294 lines
6.2 KiB
ReStructuredText
.. _module_mpi:
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.. program:: mpi
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.. default-role:: option
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===
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mpi
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===
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Contains all the functions and providers for parallelization with |MPI|.
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Providers
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---------
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.. c:var:: mpi_initialized
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File : :file:`mpi/mpi.irp.f`
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.. code:: fortran
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logical :: mpi_initialized
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Always true. Initialized MPI
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ezfio_filename`
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.. c:var:: mpi_master
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File : :file:`mpi/mpi.irp.f`
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.. code:: fortran
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logical :: mpi_master
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If true, rank is zero
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_rank`
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`ao_cartesian`
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* :c:data:`ao_coef`
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* :c:data:`ao_expo`
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* :c:data:`ao_integrals_threshold`
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* :c:data:`ao_md5`
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* :c:data:`ao_nucl`
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* :c:data:`ao_num`
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* :c:data:`ao_power`
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* :c:data:`ao_prim_num`
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* :c:data:`ao_two_e_integrals_in_map`
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* :c:data:`cas_bitmask`
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* :c:data:`ci_energy`
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* :c:data:`core_bitmask`
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* :c:data:`correlation_energy_ratio_max`
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* :c:data:`data_energy_proj`
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* :c:data:`data_energy_var`
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* :c:data:`data_one_e_dm_alpha_mo`
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* :c:data:`data_one_e_dm_beta_mo`
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* :c:data:`davidson_sze_max`
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* :c:data:`disk_access_nuclear_repulsion`
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* :c:data:`disk_based_davidson`
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* :c:data:`distributed_davidson`
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* :c:data:`do_direct_integrals`
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* :c:data:`do_pseudo`
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* :c:data:`do_pt2`
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* :c:data:`elec_alpha_num`
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* :c:data:`elec_beta_num`
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* :c:data:`element_name`
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* :c:data:`energy_iterations`
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* :c:data:`frozen_orb_scf`
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* :c:data:`generators_bitmask`
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* :c:data:`generators_bitmask_restart`
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* :c:data:`inact_bitmask`
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* :c:data:`io_ao_integrals_e_n`
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* :c:data:`io_ao_integrals_kinetic`
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* :c:data:`io_ao_integrals_overlap`
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* :c:data:`io_ao_integrals_pseudo`
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* :c:data:`io_ao_one_e_integrals`
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* :c:data:`io_ao_two_e_integrals`
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* :c:data:`io_ao_two_e_integrals_erf`
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* :c:data:`io_mo_integrals_e_n`
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* :c:data:`io_mo_integrals_kinetic`
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* :c:data:`io_mo_integrals_pseudo`
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* :c:data:`io_mo_one_e_integrals`
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* :c:data:`io_mo_two_e_integrals`
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* :c:data:`io_mo_two_e_integrals_erf`
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* :c:data:`level_shift`
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* :c:data:`max_dim_diis`
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* :c:data:`mo_class`
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* :c:data:`mo_coef`
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* :c:data:`mo_guess_type`
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* :c:data:`mo_integrals_threshold`
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* :c:data:`mo_label`
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* :c:data:`mo_num`
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* :c:data:`mo_occ`
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* :c:data:`mo_two_e_integrals_in_map`
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* :c:data:`mu_erf`
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* :c:data:`n_act_orb`
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* :c:data:`n_cas_bitmask`
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* :c:data:`n_det`
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* :c:data:`n_det_generators`
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* :c:data:`n_det_iterations`
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* :c:data:`n_det_max`
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* :c:data:`n_det_max_full`
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* :c:data:`n_det_print_wf`
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* :c:data:`n_det_selectors`
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* :c:data:`n_generators_bitmask`
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* :c:data:`n_generators_bitmask_restart`
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* :c:data:`n_int`
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* :c:data:`n_it_scf_max`
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* :c:data:`n_iter`
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* :c:data:`n_states`
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* :c:data:`n_states_diag`
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* :c:data:`no_ivvv_integrals`
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* :c:data:`no_vvv_integrals`
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* :c:data:`no_vvvv_integrals`
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* :c:data:`nthreads_davidson`
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* :c:data:`nthreads_pt2`
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* :c:data:`nucl_charge`
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* :c:data:`nucl_charge_remove`
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* :c:data:`nucl_coord`
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* :c:data:`nucl_label`
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* :c:data:`nucl_num`
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* :c:data:`nuclear_repulsion`
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* :c:data:`only_expected_s2`
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* :c:data:`pseudo_dz_k`
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* :c:data:`pseudo_dz_kl`
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* :c:data:`pseudo_grid_rmax`
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* :c:data:`pseudo_grid_size`
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* :c:data:`pseudo_klocmax`
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* :c:data:`pseudo_kmax`
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* :c:data:`pseudo_lmax`
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* :c:data:`pseudo_n_k`
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* :c:data:`pseudo_n_kl`
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* :c:data:`pseudo_v_k`
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* :c:data:`pseudo_v_kl`
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* :c:data:`psi_cas`
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* :c:data:`psi_coef`
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* :c:data:`psi_coef_max`
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* :c:data:`psi_det`
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* :c:data:`psi_det_alpha_unique`
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* :c:data:`psi_det_beta_unique`
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* :c:data:`psi_det_size`
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* :c:data:`pt2_e0_denominator`
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* :c:data:`pt2_iterations`
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* :c:data:`pt2_max`
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* :c:data:`pt2_n_teeth`
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* :c:data:`pt2_relative_error`
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* :c:data:`qp_max_mem`
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* :c:data:`read_wf`
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* :c:data:`s2_eig`
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* :c:data:`scf_algorithm`
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* :c:data:`state_following`
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* :c:data:`target_energy`
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* :c:data:`thresh_scf`
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* :c:data:`threshold_davidson`
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* :c:data:`threshold_diis`
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* :c:data:`threshold_generators`
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* :c:data:`used_weight`
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.. c:var:: mpi_rank
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File : :file:`mpi/mpi.irp.f`
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.. code:: fortran
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integer :: mpi_rank
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integer :: mpi_size
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Rank of MPI process and number of MPI processes
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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.. c:var:: mpi_size
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File : :file:`mpi/mpi.irp.f`
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.. code:: fortran
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integer :: mpi_rank
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integer :: mpi_size
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Rank of MPI process and number of MPI processes
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Needed by:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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Subroutines / functions
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-----------------------
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.. c:function:: broadcast_chunks_double:
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File : :file:`mpi/mpi.irp.f_template_97`
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.. code:: fortran
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subroutine broadcast_chunks_double(A, LDA)
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Broadcast with chunks of ~2GB
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.. c:function:: broadcast_chunks_integer:
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File : :file:`mpi/mpi.irp.f_template_97`
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.. code:: fortran
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subroutine broadcast_chunks_integer(A, LDA)
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Broadcast with chunks of ~2GB
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.. c:function:: broadcast_chunks_integer8:
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File : :file:`mpi/mpi.irp.f_template_97`
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.. code:: fortran
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subroutine broadcast_chunks_integer8(A, LDA)
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Broadcast with chunks of ~2GB
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.. c:function:: mpi_print:
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File : :file:`mpi/mpi.irp.f`
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.. code:: fortran
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subroutine mpi_print(string)
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Print string to stdout if the MPI rank is zero.
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Needs:
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.. hlist::
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:columns: 3
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* :c:data:`mpi_master`
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Called by:
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.. hlist::
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:columns: 3
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* :c:func:`run_slave_main`
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