mqc_method_types Module

Defines integer constants for quantum chemistry methods to avoid string comparisons throughout the codebase. Provides conversion utilities between string representations and integer constants.


Uses

    • pic_types
  • module~~mqc_method_types~~UsesGraph module~mqc_method_types mqc_method_types pic_types pic_types module~mqc_method_types->pic_types

Used by

  • module~~mqc_method_types~~UsedByGraph module~mqc_method_types mqc_method_types module~mqc_config_parser mqc_config_parser module~mqc_config_parser->module~mqc_method_types module~mqc_driver mqc_driver module~mqc_driver->module~mqc_method_types module~mqc_driver->module~mqc_config_parser module~mqc_mbe_fragment_distribution_scheme mqc_mbe_fragment_distribution_scheme module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_method_config mqc_method_config module~mqc_driver->module~mqc_method_config module~mqc_config_adapter mqc_config_adapter module~mqc_driver->module~mqc_config_adapter module~mqc_many_body_expansion mqc_many_body_expansion module~mqc_driver->module~mqc_many_body_expansion module~mqc_mbe_fragment_distribution_scheme->module~mqc_method_types 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_mbe_fragment_distribution_scheme->module~mqc_config_adapter module~mqc_method_config->module~mqc_method_types module~mqc_method_factory->module~mqc_method_types module~mqc_method_factory->module~mqc_method_config proc~config_log_settings method_config_t%config_log_settings proc~config_log_settings->module~mqc_method_types module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->module~mqc_mbe_fragment_distribution_scheme module~mqc_calculation_interface mqc_calculation_interface module~mqc_calculation_interface->module~mqc_config_parser module~mqc_config_adapter->module~mqc_config_parser module~mqc_config_adapter->module~mqc_method_config module~mqc_config_parser_basic_sections mqc_config_parser_basic_sections module~mqc_config_parser_basic_sections->module~mqc_config_parser module~mqc_config_parser_calc_settings mqc_config_parser_calc_settings module~mqc_config_parser_calc_settings->module~mqc_config_parser module~mqc_config_parser_fragments mqc_config_parser_fragments module~mqc_config_parser_fragments->module~mqc_config_parser module~mqc_config_parser_molecules mqc_config_parser_molecules module~mqc_config_parser_molecules->module~mqc_config_parser module~mqc_config_parser_structure mqc_config_parser_structure module~mqc_config_parser_structure->module~mqc_config_parser 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_gmbe_fragment_distribution_scheme->module~mqc_method_config module~mqc_hessian_distribution_scheme mqc_hessian_distribution_scheme module~mqc_hessian_distribution_scheme->module~mqc_mbe_fragment_distribution_scheme module~mqc_many_body_expansion->module~mqc_method_config module~mqc_many_body_expansion->module~mqc_config_adapter 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~check_fragment_overlap check_fragment_overlap proc~check_fragment_overlap->module~mqc_config_parser proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_driver proc~compute_energy_and_forces->module~mqc_config_adapter proc~compute_gmbe compute_gmbe proc~compute_gmbe->module~mqc_config_parser 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~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_method_factory proc~hessian_worker hessian_worker proc~hessian_worker->module~mqc_method_factory proc~initialize_fragmented_system initialize_fragmented_system proc~initialize_fragmented_system->module~mqc_config_parser 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~molecule_to_system_geometry molecule_to_system_geometry proc~molecule_to_system_geometry->module~mqc_config_parser proc~process_intersection_derivatives process_intersection_derivatives proc~process_intersection_derivatives->module~mqc_config_parser proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_config_parser proc~run_multi_molecule_calculations->module~mqc_config_adapter program~main main program~main->module~mqc_config_parser program~main->module~mqc_driver program~main->module~mqc_config_adapter proc~apply_distance_screening apply_distance_screening proc~apply_distance_screening->module~mqc_config_adapter proc~fragment_should_be_screened fragment_should_be_screened proc~fragment_should_be_screened->module~mqc_config_adapter proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme

Variables

Type Visibility Attributes Name Initial
integer(kind=int32), public, parameter :: METHOD_TYPE_CCSD = 40
integer(kind=int32), public, parameter :: METHOD_TYPE_CCSD_F12 = 42
integer(kind=int32), public, parameter :: METHOD_TYPE_CCSD_T = 41

CCSD(T)
integer(kind=int32), public, parameter :: METHOD_TYPE_CCSD_T_F12 = 43

CCSD(T)-F12
integer(kind=int32), public, parameter :: METHOD_TYPE_DFT = 11
integer(kind=int32), public, parameter :: METHOD_TYPE_GFN1 = 1
integer(kind=int32), public, parameter :: METHOD_TYPE_GFN2 = 2
integer(kind=int32), public, parameter :: METHOD_TYPE_HF = 10
integer(kind=int32), public, parameter :: METHOD_TYPE_MCSCF = 20
integer(kind=int32), public, parameter :: METHOD_TYPE_MP2 = 30
integer(kind=int32), public, parameter :: METHOD_TYPE_MP2_F12 = 31
integer(kind=int32), public, parameter :: METHOD_TYPE_UNKNOWN = 0

Functions

public pure function method_type_from_string(method_str) result(method_type)

Convert method type string to integer constant

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Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: method_str

Input string (e.g., “gfn1”, “gfn2”, “hf”)

Return Value integer(kind=int32)

Output integer constant

public pure function method_type_to_string(method_type) result(method_str)

Convert method type integer constant to string

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Arguments

Type IntentOptional Attributes Name
integer(kind=int32), intent(in) :: method_type

Input integer constant

Return Value character(len=:), allocatable

Output string representation