mqc_gmbe_fragment_distribution_scheme Module

Implements fragment distribution schemes for GMBE calculations with overlapping fragments Handles both serial and MPI-parallelized distribution of monomers and intersection fragments PIE-based serial processor PIE-based MPI coordinator


Uses

  • module~~mqc_gmbe_fragment_distribution_scheme~~UsesGraph module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_calc_types mqc_calc_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_calc_types module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_gmbe_fragment_distribution_scheme->module~mqc_calculation_defaults module~mqc_json_output_types mqc_json_output_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_method_config mqc_method_config module~mqc_gmbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_mpi_tags mqc_mpi_tags module~mqc_gmbe_fragment_distribution_scheme->module~mqc_mpi_tags module~mqc_physical_fragment mqc_physical_fragment module~mqc_gmbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_result_types mqc_result_types module~mqc_gmbe_fragment_distribution_scheme->module~mqc_result_types module~mqc_thermochemistry mqc_thermochemistry module~mqc_gmbe_fragment_distribution_scheme->module~mqc_thermochemistry module~mqc_vibrational_analysis mqc_vibrational_analysis module~mqc_gmbe_fragment_distribution_scheme->module~mqc_vibrational_analysis pic_io pic_io module~mqc_gmbe_fragment_distribution_scheme->pic_io pic_logger pic_logger module~mqc_gmbe_fragment_distribution_scheme->pic_logger pic_mpi_lib pic_mpi_lib module~mqc_gmbe_fragment_distribution_scheme->pic_mpi_lib pic_timer pic_timer module~mqc_gmbe_fragment_distribution_scheme->pic_timer pic_types pic_types module~mqc_gmbe_fragment_distribution_scheme->pic_types module~mqc_calc_types->pic_types module~mqc_calculation_defaults->pic_types module~mqc_json_output_types->module~mqc_thermochemistry module~mqc_json_output_types->pic_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_calc_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_calculation_defaults module~mqc_mbe_fragment_distribution_scheme->module~mqc_json_output_types module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_mbe_fragment_distribution_scheme->module~mqc_mpi_tags module~mqc_mbe_fragment_distribution_scheme->module~mqc_physical_fragment module~mqc_mbe_fragment_distribution_scheme->module~mqc_result_types module~mqc_mbe_fragment_distribution_scheme->pic_io module~mqc_mbe_fragment_distribution_scheme->pic_logger module~mqc_mbe_fragment_distribution_scheme->pic_mpi_lib module~mqc_mbe_fragment_distribution_scheme->pic_timer module~mqc_mbe_fragment_distribution_scheme->pic_types module~mqc_config_adapter mqc_config_adapter module~mqc_mbe_fragment_distribution_scheme->module~mqc_config_adapter 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_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_resources mqc_resources module~mqc_mbe_fragment_distribution_scheme->module~mqc_resources 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 module~mqc_method_config->pic_types module~mqc_method_config->module~mqc_method_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_elements mqc_elements module~mqc_physical_fragment->module~mqc_elements module~mqc_error mqc_error 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_result_types->pic_mpi_lib module~mqc_result_types->pic_types module~mqc_result_types->module~mqc_error 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->module~mqc_thermochemistry 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->pic_lapack_interfaces module~mqc_cgto->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_config_adapter->module~mqc_elements module~mqc_config_adapter->module~mqc_error 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->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_geometry->pic_types module~mqc_mbe->module~mqc_json_output_types module~mqc_mbe->module~mqc_mpi_tags module~mqc_mbe->module~mqc_physical_fragment module~mqc_mbe->module~mqc_thermochemistry module~mqc_mbe->module~mqc_vibrational_analysis 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_mbe->module~mqc_mbe_io 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_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_factory->module~mqc_method_config module~mqc_method_factory->pic_types module~mqc_method_factory->module~mqc_method_base module~mqc_method_factory->module~mqc_method_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_physical_constants->pic_types module~mqc_mpi_comms mqc_mpi_comms module~mqc_resources->module~mqc_mpi_comms module~mqc_xyz_reader->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry module~mqc_calculation_keywords->module~mqc_calculation_defaults module~mqc_calculation_keywords->pic_types module~mqc_config_parser->module~mqc_calc_types module~mqc_config_parser->module~mqc_calculation_defaults 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_config_parser->module~mqc_method_types 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_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_physical_fragment module~mqc_method_dft->module~mqc_result_types module~mqc_method_dft->pic_types module~mqc_method_dft->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_hf->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_mcscf->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->module~mqc_error module~mqc_method_xtb->module~mqc_method_base module~mqc_method_xtb->mctc_env 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_program_limits->pic_types 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_gmbe_fragment_distribution_scheme~~UsedByGraph module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_distributed gmbe_context_t%gmbe_run_distributed proc~gmbe_run_distributed->module~mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme

Subroutines

public subroutine gmbe_pie_coordinator(resources, pie_atom_sets, pie_coefficients, n_pie_terms, node_leader_ranks, num_nodes, sys_geom, method_config, calc_type, json_data)

MPI coordinator for PIE-based GMBE calculations Distributes PIE terms across MPI ranks and accumulates results If json_data is present, populates it for centralized JSON output Bond connectivity is accessed via sys_geom%bonds

Arguments

Type IntentOptional Attributes Name
type(resources_t), intent(in) :: resources
integer, intent(in) :: pie_atom_sets(:,:)

Unique atom sets (max_atoms, n_pie_terms)
integer, intent(in) :: pie_coefficients(:)

PIE coefficient for each term
integer(kind=int64), intent(in) :: n_pie_terms
integer, intent(in) :: node_leader_ranks(:)
integer, intent(in) :: num_nodes
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

public subroutine serial_gmbe_pie_processor(pie_atom_sets, pie_coefficients, n_pie_terms, sys_geom, method_config, calc_type, json_data)

Serial GMBE processor using PIE coefficients Evaluates each unique atom set once and sums with PIE coefficients Supports energy-only, energy+gradient, and energy+gradient+Hessian calculations If json_data is present, populates it for centralized JSON output Bond connectivity is accessed via sys_geom%bonds

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: pie_atom_sets(:,:)

Unique atom sets (max_atoms, n_pie_terms)
integer, intent(in) :: pie_coefficients(:)

PIE coefficient for each term
integer(kind=int64), intent(in) :: n_pie_terms
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

private subroutine send_pie_term_to_node(world_comm, term_idx, pie_atom_sets, dest_rank)

Send PIE term (atom list) to remote node coordinator

Arguments

Type IntentOptional Attributes Name
type(comm_t), intent(in) :: world_comm
integer(kind=int64), intent(in) :: term_idx
integer, intent(in) :: pie_atom_sets(:,:)
integer, intent(in) :: dest_rank

private subroutine send_pie_term_to_worker(node_comm, term_idx, pie_atom_sets, dest_rank)

Send PIE term (atom list) to local worker

Arguments

Type IntentOptional Attributes Name
type(comm_t), intent(in) :: node_comm
integer(kind=int64), intent(in) :: term_idx
integer, intent(in) :: pie_atom_sets(:,:)
integer, intent(in) :: dest_rank