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qp2/docs/source/modules/mpi.rst

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.. _module_mpi:
.. program:: mpi
.. default-role:: option
===
mpi
===
Contains all the functions and providers for parallelization with |MPI|.
Providers
---------
.. c:var:: mpi_initialized
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
logical :: mpi_initialized
Always true. Initialized MPI
Needed by:
.. hlist::
:columns: 3
* :c:data:`ezfio_filename`
.. c:var:: mpi_master
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
logical :: mpi_master
If true, rank is zero
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_rank`
Needed by:
.. hlist::
:columns: 3
* :c:data:`ao_cartesian`
* :c:data:`ao_coef`
* :c:data:`ao_expo`
* :c:data:`ao_integrals_threshold`
* :c:data:`ao_md5`
* :c:data:`ao_nucl`
* :c:data:`ao_num`
* :c:data:`ao_power`
* :c:data:`ao_prim_num`
* :c:data:`ao_two_e_integrals_in_map`
* :c:data:`cas_bitmask`
* :c:data:`ci_energy`
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
* :c:data:`disk_based_davidson`
* :c:data:`distributed_davidson`
* :c:data:`do_direct_integrals`
* :c:data:`do_pseudo`
* :c:data:`do_pt2`
* :c:data:`elec_alpha_num`
* :c:data:`elec_beta_num`
* :c:data:`element_name`
* :c:data:`energy_iterations`
* :c:data:`frozen_orb_scf`
* :c:data:`generators_bitmask`
* :c:data:`generators_bitmask_restart`
* :c:data:`h0_type`
* :c:data:`io_ao_integrals_e_n`
* :c:data:`io_ao_integrals_kinetic`
* :c:data:`io_ao_integrals_overlap`
* :c:data:`io_ao_integrals_pseudo`
* :c:data:`io_ao_one_e_integrals`
* :c:data:`io_ao_two_e_integrals`
* :c:data:`io_ao_two_e_integrals_erf`
* :c:data:`io_mo_integrals_e_n`
* :c:data:`io_mo_integrals_kinetic`
* :c:data:`io_mo_integrals_pseudo`
* :c:data:`io_mo_one_e_integrals`
* :c:data:`io_mo_two_e_integrals`
* :c:data:`io_mo_two_e_integrals_erf`
* :c:data:`level_shift`
* :c:data:`max_dim_diis`
* :c:data:`mo_class`
* :c:data:`mo_coef`
* :c:data:`mo_guess_type`
* :c:data:`mo_integrals_threshold`
* :c:data:`mo_label`
* :c:data:`mo_num`
* :c:data:`mo_occ`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mu_erf`
* :c:data:`n_cas_bitmask`
* :c:data:`n_core_orb`
* :c:data:`n_det`
* :c:data:`n_det_generators`
* :c:data:`n_det_iterations`
* :c:data:`n_det_max`
* :c:data:`n_det_max_full`
* :c:data:`n_det_print_wf`
* :c:data:`n_det_selectors`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_int`
* :c:data:`n_it_scf_max`
* :c:data:`n_iter`
* :c:data:`n_states`
* :c:data:`n_states_diag`
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
* :c:data:`nucl_charge`
* :c:data:`nucl_charge_remove`
* :c:data:`nucl_coord`
* :c:data:`nucl_label`
* :c:data:`nucl_num`
* :c:data:`nuclear_repulsion`
* :c:data:`only_expected_s2`
* :c:data:`pseudo_dz_k`
* :c:data:`pseudo_dz_kl`
* :c:data:`pseudo_grid_rmax`
* :c:data:`pseudo_grid_size`
* :c:data:`pseudo_klocmax`
* :c:data:`pseudo_kmax`
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_cas`
* :c:data:`psi_coef`
* :c:data:`psi_coef_max`
* :c:data:`psi_det`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_det_beta_unique`
* :c:data:`psi_det_size`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_f`
* :c:data:`pt2_iterations`
* :c:data:`pt2_max`
* :c:data:`pt2_n_teeth`
* :c:data:`pt2_relative_error`
* :c:data:`qp_max_mem`
* :c:data:`read_wf`
* :c:data:`s2_eig`
* :c:data:`scf_algorithm`
* :c:data:`selection_factor`
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
* :c:data:`variance_max`
* :c:data:`weight_one_e_dm`
* :c:data:`weight_selection`
.. c:var:: mpi_rank
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
integer :: mpi_rank
integer :: mpi_size
Rank of MPI process and number of MPI processes
Needed by:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
.. c:var:: mpi_size
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
integer :: mpi_rank
integer :: mpi_size
Rank of MPI process and number of MPI processes
Needed by:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Subroutines / functions
-----------------------
.. c:function:: broadcast_chunks_double:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_double(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_integer(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: broadcast_chunks_integer8:
File : :file:`mpi/mpi.irp.f_template_97`
.. code:: fortran
subroutine broadcast_chunks_integer8(A, LDA)
Broadcast with chunks of ~2GB
.. c:function:: mpi_print:
File : :file:`mpi/mpi.irp.f`
.. code:: fortran
subroutine mpi_print(string)
Print string to stdout if the MPI rank is zero.
Needs:
.. hlist::
:columns: 3
* :c:data:`mpi_master`
Called by:
.. hlist::
:columns: 3
* :c:func:`run_slave_main`
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