mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-12 16:33:37 +01:00
8b22e38c9c
* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
295 lines
6.2 KiB
ReStructuredText
295 lines
6.2 KiB
ReStructuredText
.. _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_mo`
|
|
* :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_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:`state_following`
|
|
* :c:data:`target_energy`
|
|
* :c:data:`thresh_scf`
|
|
* :c:data:`threshold_davidson`
|
|
* :c:data:`threshold_diis`
|
|
* :c:data:`threshold_generators`
|
|
* :c:data:`used_weight`
|
|
* :c:data:`variance_max`
|
|
|
|
|
|
.. 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`
|
|
|