gmbe_run_serial Subroutine

private subroutine gmbe_run_serial(this, json_data)

Uses

  • proc~~gmbe_run_serial~~UsesGraph proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme pic_logger pic_logger proc~gmbe_run_serial->pic_logger module~mqc_gmbe_fragment_distribution_scheme->pic_logger 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_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->pic_logger 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_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_logger module~mqc_thermochemistry->pic_io 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->module~mqc_thermochemistry 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->pic_logger module~mqc_config_adapter->module~mqc_method_config module~mqc_config_adapter->module~mqc_physical_fragment 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->pic_logger 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_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->pic_logger module~mqc_mbe_io->module~mqc_physical_fragment module~mqc_mbe_io->pic_io 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->pic_logger module~mqc_frag_utils->module~mqc_physical_fragment module~mqc_frag_utils->pic_io 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->pic_logger 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_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->pic_logger module~mqc_method_xtb->module~mqc_physical_fragment module~mqc_method_xtb->module~mqc_result_types 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

Run serial GMBE calculation

Type Bound

gmbe_context_t

Arguments

Type IntentOptional Attributes Name
class(gmbe_context_t), intent(inout) :: this
type(json_output_data_t), intent(out), optional :: json_data

Calls

proc~~gmbe_run_serial~~CallsGraph proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial error error proc~gmbe_run_serial->error proc~mbe_base_has_geometry many_body_expansion_t%mbe_base_has_geometry proc~gmbe_run_serial->proc~mbe_base_has_geometry proc~serial_gmbe_pie_processor serial_gmbe_pie_processor proc~gmbe_run_serial->proc~serial_gmbe_pie_processor proc~serial_gmbe_pie_processor->error cart_disp cart_disp proc~serial_gmbe_pie_processor->cart_disp configuration configuration proc~serial_gmbe_pie_processor->configuration fc_mdyne fc_mdyne proc~serial_gmbe_pie_processor->fc_mdyne force_constants force_constants proc~serial_gmbe_pie_processor->force_constants frequencies frequencies proc~serial_gmbe_pie_processor->frequencies info info proc~serial_gmbe_pie_processor->info interface~do_fragment_work do_fragment_work proc~serial_gmbe_pie_processor->interface~do_fragment_work proc~build_fragment_from_atom_list build_fragment_from_atom_list proc~serial_gmbe_pie_processor->proc~build_fragment_from_atom_list proc~calc_type_to_string calc_type_to_string proc~serial_gmbe_pie_processor->proc~calc_type_to_string proc~compute_thermochemistry compute_thermochemistry proc~serial_gmbe_pie_processor->proc~compute_thermochemistry proc~compute_vibrational_analysis compute_vibrational_analysis proc~serial_gmbe_pie_processor->proc~compute_vibrational_analysis proc~energy_total energy_t%energy_total proc~serial_gmbe_pie_processor->proc~energy_total proc~error_get_full_trace error_t%error_get_full_trace proc~serial_gmbe_pie_processor->proc~error_get_full_trace proc~error_get_message error_t%error_get_message proc~serial_gmbe_pie_processor->proc~error_get_message proc~error_has_error error_t%error_has_error proc~serial_gmbe_pie_processor->proc~error_has_error proc~fragment_destroy physical_fragment_t%fragment_destroy proc~serial_gmbe_pie_processor->proc~fragment_destroy proc~print_vibrational_analysis print_vibrational_analysis proc~serial_gmbe_pie_processor->proc~print_vibrational_analysis proc~redistribute_cap_dipole_derivatives redistribute_cap_dipole_derivatives proc~serial_gmbe_pie_processor->proc~redistribute_cap_dipole_derivatives proc~redistribute_cap_gradients redistribute_cap_gradients proc~serial_gmbe_pie_processor->proc~redistribute_cap_gradients proc~redistribute_cap_hessian redistribute_cap_hessian proc~serial_gmbe_pie_processor->proc~redistribute_cap_hessian reduced_masses reduced_masses proc~serial_gmbe_pie_processor->reduced_masses to_char to_char proc~serial_gmbe_pie_processor->to_char verbose verbose proc~serial_gmbe_pie_processor->verbose proc~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work proc~build_fragment_from_atom_list->proc~error_has_error proc~add_hydrogen_caps add_hydrogen_caps proc~build_fragment_from_atom_list->proc~add_hydrogen_caps proc~check_duplicate_atoms check_duplicate_atoms proc~build_fragment_from_atom_list->proc~check_duplicate_atoms proc~count_hydrogen_caps count_hydrogen_caps proc~build_fragment_from_atom_list->proc~count_hydrogen_caps proc~error_add_context error_t%error_add_context proc~build_fragment_from_atom_list->proc~error_add_context proc~fragment_compute_nelec physical_fragment_t%fragment_compute_nelec proc~build_fragment_from_atom_list->proc~fragment_compute_nelec proc~compute_electronic_entropy compute_electronic_entropy proc~compute_thermochemistry->proc~compute_electronic_entropy proc~compute_moments_of_inertia compute_moments_of_inertia proc~compute_thermochemistry->proc~compute_moments_of_inertia proc~compute_partition_functions compute_partition_functions proc~compute_thermochemistry->proc~compute_partition_functions proc~compute_rotational_constants compute_rotational_constants proc~compute_thermochemistry->proc~compute_rotational_constants proc~compute_rotational_thermo compute_rotational_thermo proc~compute_thermochemistry->proc~compute_rotational_thermo proc~compute_translational_thermo compute_translational_thermo proc~compute_thermochemistry->proc~compute_translational_thermo proc~compute_vibrational_thermo compute_vibrational_thermo proc~compute_thermochemistry->proc~compute_vibrational_thermo proc~compute_zpe compute_zpe proc~compute_thermochemistry->proc~compute_zpe proc~compute_cartesian_displacements compute_cartesian_displacements proc~compute_vibrational_analysis->proc~compute_cartesian_displacements proc~compute_force_constants compute_force_constants proc~compute_vibrational_analysis->proc~compute_force_constants proc~compute_ir_intensities compute_ir_intensities proc~compute_vibrational_analysis->proc~compute_ir_intensities proc~compute_reduced_masses compute_reduced_masses proc~compute_vibrational_analysis->proc~compute_reduced_masses proc~compute_vibrational_frequencies compute_vibrational_frequencies proc~compute_vibrational_analysis->proc~compute_vibrational_frequencies proc~mp2_total mp2_energy_t%mp2_total proc~energy_total->proc~mp2_total proc~error_get_full_trace->proc~error_has_error proc~basis_set_destroy molecular_basis_type%basis_set_destroy proc~fragment_destroy->proc~basis_set_destroy proc~print_vibrational_analysis->info proc~print_vibrational_analysis->proc~compute_thermochemistry proc~element_number_to_symbol element_number_to_symbol proc~print_vibrational_analysis->proc~element_number_to_symbol proc~print_thermochemistry print_thermochemistry proc~print_vibrational_analysis->proc~print_thermochemistry warning warning proc~print_vibrational_analysis->warning proc~atomic_basis_destroy atomic_basis_type%atomic_basis_destroy proc~basis_set_destroy->proc~atomic_basis_destroy proc~check_duplicate_atoms->error proc~check_duplicate_atoms->to_char proc~check_duplicate_atoms->proc~element_number_to_symbol proc~error_set error_t%error_set proc~check_duplicate_atoms->proc~error_set proc~element_mass element_mass proc~compute_cartesian_displacements->proc~element_mass proc~compute_ir_intensities->proc~element_mass proc~compute_moments_of_inertia->to_char proc~compute_moments_of_inertia->warning pic_syev pic_syev proc~compute_moments_of_inertia->pic_syev proc~compute_moments_of_inertia->proc~element_mass proc~compute_reduced_masses->proc~element_mass proc~compute_vibrational_frequencies->error proc~compute_vibrational_frequencies->warning proc~compute_vibrational_frequencies->pic_syev proc~mass_weight_hessian mass_weight_hessian proc~compute_vibrational_frequencies->proc~mass_weight_hessian proc~project_translation_rotation project_translation_rotation proc~compute_vibrational_frequencies->proc~project_translation_rotation proc~compute_zpe->to_char proc~compute_zpe->warning proc~do_fragment_work->configuration proc~do_fragment_work->proc~calc_type_to_string proc~do_fragment_work->to_char proc~do_fragment_work->proc~error_add_context calc_energy calc_energy proc~do_fragment_work->calc_energy calc_gradient calc_gradient proc~do_fragment_work->calc_gradient calc_hessian calc_hessian proc~do_fragment_work->calc_hessian proc~create_method create_method proc~do_fragment_work->proc~create_method proc~energy_reset energy_t%energy_reset proc~do_fragment_work->proc~energy_reset proc~do_fragment_work->proc~error_set proc~print_fragment_xyz print_fragment_xyz proc~do_fragment_work->proc~print_fragment_xyz proc~print_thermochemistry->info proc~cgto_destroy cgto_type%cgto_destroy proc~atomic_basis_destroy->proc~cgto_destroy proc~factory_create method_factory_t%factory_create proc~create_method->proc~factory_create proc~mp2_reset mp2_energy_t%mp2_reset proc~energy_reset->proc~mp2_reset proc~mass_weight_hessian->proc~element_mass proc~print_fragment_xyz->info proc~print_fragment_xyz->to_char proc~print_fragment_xyz->proc~element_number_to_symbol proc~to_angstrom to_angstrom proc~print_fragment_xyz->proc~to_angstrom proc~project_translation_rotation->proc~element_mass pic_gesvd pic_gesvd proc~project_translation_rotation->pic_gesvd

Source Code

   subroutine gmbe_run_serial(this, json_data)
      !! Run serial GMBE calculation
      use mqc_gmbe_fragment_distribution_scheme, only: serial_gmbe_pie_processor
      use pic_logger, only: logger => global_logger

      class(gmbe_context_t), intent(inout) :: this
      type(json_output_data_t), intent(out), optional :: json_data

      if (.not. this%has_geometry()) then
         call logger%error("gmbe_run_serial: sys_geom required but not set")
         return
      end if

      call serial_gmbe_pie_processor(this%pie_atom_sets, this%pie_coefficients, &
                                     this%n_pie_terms, this%sys_geom, this%method_config, &
                                     this%calc_type, json_data)
   end subroutine gmbe_run_serial