mqc_mbe_fragment_distribution_scheme Module

Implements hierarchical many-body expansion for fragment-based quantum chemistry calculations with MPI parallelization and energy/gradient computation.


Uses

  • module~~mqc_mbe_fragment_distribution_scheme~~UsesGraph module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_calc_types mqc_calc_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_calc_types module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_mbe_fragment_distribution_scheme->module~mqc_calculation_defaults module~mqc_config_adapter mqc_config_adapter module~mqc_mbe_fragment_distribution_scheme->module~mqc_config_adapter module~mqc_json_output_types mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe mqc_mbe module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe module~mqc_mbe_io mqc_mbe_io module~mqc_mbe_fragment_distribution_scheme->module~mqc_mbe_io module~mqc_method_base mqc_method_base module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_base module~mqc_method_config mqc_method_config module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_method_factory mqc_method_factory module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_factory module~mqc_method_types mqc_method_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_types module~mqc_mpi_tags mqc_mpi_tags module~mqc_mbe_fragment_distribution_scheme->module~mqc_mpi_tags module~mqc_physical_fragment mqc_physical_fragment module~mqc_mbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_resources mqc_resources module~mqc_mbe_fragment_distribution_scheme->module~mqc_resources module~mqc_result_types mqc_result_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_result_types omp_lib omp_lib module~mqc_mbe_fragment_distribution_scheme->omp_lib pic_blas_interfaces pic_blas_interfaces module~mqc_mbe_fragment_distribution_scheme->pic_blas_interfaces pic_io pic_io module~mqc_mbe_fragment_distribution_scheme->pic_io pic_logger pic_logger module~mqc_mbe_fragment_distribution_scheme->pic_logger pic_mpi_lib pic_mpi_lib module~mqc_mbe_fragment_distribution_scheme->pic_mpi_lib pic_timer pic_timer module~mqc_mbe_fragment_distribution_scheme->pic_timer pic_types pic_types module~mqc_mbe_fragment_distribution_scheme->pic_types module~mqc_calc_types->pic_types module~mqc_calculation_defaults->pic_types module~mqc_config_adapter->module~mqc_method_config module~mqc_config_adapter->module~mqc_physical_fragment module~mqc_config_adapter->pic_logger module~mqc_config_adapter->pic_types module~mqc_calculation_keywords mqc_calculation_keywords module~mqc_config_adapter->module~mqc_calculation_keywords module~mqc_config_parser mqc_config_parser module~mqc_config_adapter->module~mqc_config_parser module~mqc_elements mqc_elements module~mqc_config_adapter->module~mqc_elements module~mqc_error mqc_error module~mqc_config_adapter->module~mqc_error module~mqc_json_output_types->pic_types module~mqc_thermochemistry mqc_thermochemistry module~mqc_json_output_types->module~mqc_thermochemistry module~mqc_mbe->module~mqc_json_output_types module~mqc_mbe->module~mqc_mbe_io module~mqc_mbe->module~mqc_mpi_tags module~mqc_mbe->module~mqc_physical_fragment module~mqc_mbe->pic_io module~mqc_mbe->pic_logger module~mqc_mbe->pic_mpi_lib module~mqc_mbe->pic_timer module~mqc_mbe->pic_types module~mqc_frag_utils mqc_frag_utils module~mqc_mbe->module~mqc_frag_utils module~mqc_gmbe_utils mqc_gmbe_utils module~mqc_mbe->module~mqc_gmbe_utils module~mqc_program_limits mqc_program_limits module~mqc_mbe->module~mqc_program_limits module~mqc_mbe->module~mqc_thermochemistry module~mqc_vibrational_analysis mqc_vibrational_analysis module~mqc_mbe->module~mqc_vibrational_analysis module~mqc_mbe_io->module~mqc_physical_fragment module~mqc_mbe_io->pic_io module~mqc_mbe_io->pic_logger module~mqc_mbe_io->pic_types module~mqc_mbe_io->module~mqc_elements module~mqc_method_base->module~mqc_physical_fragment module~mqc_method_base->module~mqc_result_types module~mqc_method_base->pic_types module~mqc_method_config->module~mqc_method_types module~mqc_method_config->pic_types module~mqc_method_factory->module~mqc_method_base module~mqc_method_factory->module~mqc_method_config module~mqc_method_factory->module~mqc_method_types module~mqc_method_factory->pic_types mctc_env mctc_env module~mqc_method_factory->mctc_env module~mqc_method_dft mqc_method_dft module~mqc_method_factory->module~mqc_method_dft module~mqc_method_hf mqc_method_hf module~mqc_method_factory->module~mqc_method_hf module~mqc_method_mcscf mqc_method_mcscf module~mqc_method_factory->module~mqc_method_mcscf module~mqc_method_xtb mqc_method_xtb module~mqc_method_factory->module~mqc_method_xtb module~mqc_method_types->pic_types module~mqc_mpi_tags->pic_types module~mqc_physical_fragment->pic_types module~mqc_cgto mqc_cgto module~mqc_physical_fragment->module~mqc_cgto module~mqc_physical_fragment->module~mqc_elements module~mqc_physical_fragment->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_physical_fragment->module~mqc_geometry module~mqc_physical_constants mqc_physical_constants module~mqc_physical_fragment->module~mqc_physical_constants module~mqc_xyz_reader mqc_xyz_reader module~mqc_physical_fragment->module~mqc_xyz_reader module~mqc_mpi_comms mqc_mpi_comms module~mqc_resources->module~mqc_mpi_comms module~mqc_result_types->pic_mpi_lib module~mqc_result_types->pic_types module~mqc_result_types->module~mqc_error module~mqc_calculation_keywords->module~mqc_calculation_defaults module~mqc_calculation_keywords->pic_types module~mqc_cgto->pic_types module~mqc_config_parser->module~mqc_calc_types module~mqc_config_parser->module~mqc_calculation_defaults module~mqc_config_parser->module~mqc_method_types module~mqc_config_parser->module~mqc_physical_fragment module~mqc_config_parser->pic_types module~mqc_config_parser->module~mqc_error module~mqc_config_parser->module~mqc_geometry module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_frag_utils->module~mqc_physical_fragment module~mqc_frag_utils->pic_io module~mqc_frag_utils->pic_logger module~mqc_frag_utils->pic_types module~mqc_frag_utils->module~mqc_gmbe_utils module~mqc_combinatorics mqc_combinatorics module~mqc_frag_utils->module~mqc_combinatorics module~mqc_fragment_lookup mqc_fragment_lookup module~mqc_frag_utils->module~mqc_fragment_lookup module~mqc_geometry->pic_types module~mqc_gmbe_utils->module~mqc_physical_fragment module~mqc_gmbe_utils->module~mqc_result_types module~mqc_gmbe_utils->pic_io module~mqc_gmbe_utils->pic_logger module~mqc_gmbe_utils->pic_types module~mqc_gmbe_utils->module~mqc_error module~mqc_gmbe_utils->module~mqc_combinatorics module~mqc_method_dft->module~mqc_method_base module~mqc_method_dft->module~mqc_physical_fragment module~mqc_method_dft->module~mqc_result_types module~mqc_method_dft->pic_types module~mqc_method_hf->module~mqc_method_base module~mqc_method_hf->module~mqc_physical_fragment module~mqc_method_hf->module~mqc_result_types module~mqc_method_hf->pic_types module~mqc_method_mcscf->module~mqc_method_base module~mqc_method_mcscf->module~mqc_physical_fragment module~mqc_method_mcscf->module~mqc_result_types module~mqc_method_mcscf->pic_types module~mqc_method_xtb->module~mqc_method_base module~mqc_method_xtb->module~mqc_physical_fragment module~mqc_method_xtb->module~mqc_result_types module~mqc_method_xtb->pic_logger module~mqc_method_xtb->pic_timer module~mqc_method_xtb->pic_types module~mqc_method_xtb->mctc_env module~mqc_method_xtb->module~mqc_error mctc_io mctc_io module~mqc_method_xtb->mctc_io tblite_container tblite_container module~mqc_method_xtb->tblite_container tblite_context_type tblite_context_type module~mqc_method_xtb->tblite_context_type tblite_solvation tblite_solvation module~mqc_method_xtb->tblite_solvation tblite_wavefunction tblite_wavefunction module~mqc_method_xtb->tblite_wavefunction tblite_xtb_calculator tblite_xtb_calculator module~mqc_method_xtb->tblite_xtb_calculator tblite_xtb_gfn1 tblite_xtb_gfn1 module~mqc_method_xtb->tblite_xtb_gfn1 tblite_xtb_gfn2 tblite_xtb_gfn2 module~mqc_method_xtb->tblite_xtb_gfn2 tblite_xtb_singlepoint tblite_xtb_singlepoint module~mqc_method_xtb->tblite_xtb_singlepoint module~mqc_mpi_comms->pic_mpi_lib module~mqc_physical_constants->pic_types module~mqc_program_limits->pic_types module~mqc_thermochemistry->pic_io module~mqc_thermochemistry->pic_logger module~mqc_thermochemistry->pic_types module~mqc_thermochemistry->module~mqc_elements module~mqc_thermochemistry->module~mqc_physical_constants pic_lapack_interfaces pic_lapack_interfaces module~mqc_thermochemistry->pic_lapack_interfaces module~mqc_vibrational_analysis->pic_logger module~mqc_vibrational_analysis->pic_types module~mqc_vibrational_analysis->module~mqc_elements module~mqc_vibrational_analysis->module~mqc_physical_constants module~mqc_vibrational_analysis->module~mqc_thermochemistry module~mqc_vibrational_analysis->pic_lapack_interfaces module~mqc_xyz_reader->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry module~mqc_combinatorics->pic_types module~mqc_fragment_lookup->pic_types module~mqc_fragment_lookup->module~mqc_error pic_hash_32bit pic_hash_32bit module~mqc_fragment_lookup->pic_hash_32bit pic_sorting pic_sorting module~mqc_fragment_lookup->pic_sorting

Used by

  • module~~mqc_mbe_fragment_distribution_scheme~~UsedByGraph module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_driver mqc_driver module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_serial_fragment_processor mqc_serial_fragment_processor module~mqc_serial_fragment_processor->module~mqc_mbe_fragment_distribution_scheme module~mqc_unfragmented_workflow mqc_unfragmented_workflow module~mqc_unfragmented_workflow->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~mbe_run_distributed mbe_context_t%mbe_run_distributed proc~mbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~mbe_run_serial mbe_context_t%mbe_run_serial proc~mbe_run_serial->module~mqc_mbe_fragment_distribution_scheme proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme program~main main program~main->module~mqc_driver

Interfaces

interface

  • public module subroutine distributed_unfragmented_hessian(world_comm, sys_geom, config, json_data)

    Arguments

    Type IntentOptional Attributes Name
    type(comm_t), intent(in) :: world_comm
    type(system_geometry_t), intent(in) :: sys_geom
    type(driver_config_t), intent(in) :: config

    Driver configuration (includes method_config, calc_type, etc.)
    type(json_output_data_t), intent(out), optional :: json_data

    JSON output data

interface

  • public module subroutine do_fragment_work(fragment_idx, result, method_config, phys_frag, calc_type, world_comm)

    Arguments

    Type IntentOptional Attributes Name
    integer(kind=int64), intent(in) :: fragment_idx
    type(calculation_result_t), intent(out) :: result
    type(method_config_t), intent(in) :: method_config

    Method configuration
    type(physical_fragment_t), intent(in), optional :: phys_frag
    integer(kind=int32), intent(in) :: calc_type
    type(comm_t), intent(in), optional :: world_comm

interface

  • public module subroutine global_coordinator(resources, total_fragments, polymers, max_level, node_leader_ranks, num_nodes, sys_geom, method_config, calc_type, json_data)

    Arguments

    Type IntentOptional Attributes Name
    type(resources_t), intent(in) :: resources
    integer(kind=int64), intent(in) :: total_fragments
    integer, intent(in) :: polymers(:,:)
    integer, intent(in) :: max_level
    integer, intent(in) :: node_leader_ranks(:)
    integer, intent(in) :: num_nodes
    type(system_geometry_t), intent(in), optional :: sys_geom
    type(method_config_t), intent(in) :: method_config

    Method configuration
    integer(kind=int32), intent(in) :: calc_type
    type(json_output_data_t), intent(out), optional :: json_data

    JSON output data

interface

  • public module subroutine node_coordinator(resources, method_config, calc_type)

    Arguments

    Type IntentOptional Attributes Name
    type(resources_t), intent(in) :: resources
    type(method_config_t), intent(in) :: method_config

    Method configuration
    integer(kind=int32), intent(in) :: calc_type

interface

  • public module subroutine node_worker(resources, sys_geom, method_config, calc_type)

    Arguments

    Type IntentOptional Attributes Name
    type(resources_t), intent(in) :: resources
    type(system_geometry_t), intent(in), optional :: sys_geom
    type(method_config_t), intent(in) :: method_config

    Method configuration
    integer(kind=int32), intent(in) :: calc_type

interface

  • public module subroutine serial_fragment_processor(total_fragments, polymers, max_level, sys_geom, method_config, calc_type, json_data)

    Arguments

    Type IntentOptional Attributes Name
    integer(kind=int64), intent(in) :: total_fragments
    integer, intent(in) :: polymers(:,:)
    integer, intent(in) :: max_level
    type(system_geometry_t), intent(in) :: sys_geom
    type(method_config_t), intent(in) :: method_config

    Method configuration
    integer(kind=int32), intent(in) :: calc_type
    type(json_output_data_t), intent(out), optional :: json_data

    JSON output data

interface

interface

  • private module subroutine hessian_coordinator(world_comm, sys_geom, config, json_data)

    Arguments

    Type IntentOptional Attributes Name
    type(comm_t), intent(in) :: world_comm
    type(system_geometry_t), intent(in) :: sys_geom
    type(driver_config_t), intent(in) :: config

    Driver configuration
    type(json_output_data_t), intent(out), optional :: json_data

    JSON output data

interface

  • private module subroutine hessian_worker(world_comm, sys_geom, config)

    Arguments

    Type IntentOptional Attributes Name
    type(comm_t), intent(in) :: world_comm
    type(system_geometry_t), intent(in) :: sys_geom
    type(driver_config_t), intent(in) :: config

    Driver configuration