mqc_calculation_defaults Module

Provides compile-time constants for default calculation parameters. These defaults are used throughout the codebase when users don’t specify values. This single source of truth prevents divergence between serial and parallel paths.


Uses

    • pic_types
  • module~~mqc_calculation_defaults~~UsesGraph module~mqc_calculation_defaults mqc_calculation_defaults pic_types pic_types module~mqc_calculation_defaults->pic_types

Used by

  • module~~mqc_calculation_defaults~~UsedByGraph module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_calculation_keywords mqc_calculation_keywords module~mqc_calculation_keywords->module~mqc_calculation_defaults module~mqc_config_parser mqc_config_parser module~mqc_config_parser->module~mqc_calculation_defaults module~mqc_finite_differences mqc_finite_differences module~mqc_finite_differences->module~mqc_calculation_defaults module~mqc_gmbe_fragment_distribution_scheme mqc_gmbe_fragment_distribution_scheme module~mqc_gmbe_fragment_distribution_scheme->module~mqc_calculation_defaults 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_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~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_calculation_keywords module~mqc_config_adapter->module~mqc_config_parser 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_driver mqc_driver module~mqc_driver->module~mqc_config_parser module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme 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_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~check_fragment_overlap check_fragment_overlap proc~check_fragment_overlap->module~mqc_config_parser 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_gmbe_fragment_distribution_scheme proc~gmbe_run_distributed->module~mqc_mbe_fragment_distribution_scheme proc~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->module~mqc_finite_differences proc~hessian_worker hessian_worker proc~hessian_worker->module~mqc_finite_differences 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 proc~xtb_calc_hessian xtb_method_t%xtb_calc_hessian proc~xtb_calc_hessian->module~mqc_finite_differences program~main main program~main->module~mqc_config_parser program~main->module~mqc_config_adapter program~main->module~mqc_driver module~mqc_many_body_expansion->module~mqc_config_adapter proc~apply_distance_screening apply_distance_screening proc~apply_distance_screening->module~mqc_config_adapter proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->module~mqc_config_adapter proc~compute_energy_and_forces->module~mqc_driver proc~fragment_should_be_screened fragment_should_be_screened proc~fragment_should_be_screened->module~mqc_config_adapter

Variables

Type Visibility Attributes Name Initial
real(kind=dp), public, parameter :: DEFAULT_AIMD_DT = 1.0_dp

fs
integer, public, parameter :: DEFAULT_AIMD_NSTEPS = 0
integer, public, parameter :: DEFAULT_AIMD_OUTPUT_FREQ = 1
real(kind=dp), public, parameter :: DEFAULT_AIMD_TEMPERATURE = 300.0_dp

K
integer, public, parameter :: DEFAULT_CPCM_NANG = 110
real(kind=dp), public, parameter :: DEFAULT_CPCM_RSCALE = 1.0_dp
real(kind=dp), public, parameter :: DEFAULT_DISPLACEMENT = 0.005_dp

Bohr (~0.05 Angstrom)
integer, public, parameter :: DEFAULT_FRAG_LEVEL = 1
integer, public, parameter :: DEFAULT_MAX_INTERSECTION = 999
real(kind=dp), public, parameter :: DEFAULT_PRESSURE = 1.0_dp

atm (standard pressure)
real(kind=dp), public, parameter :: DEFAULT_SCF_CONV = 1.0e-6_dp
integer, public, parameter :: DEFAULT_SCF_MAXITER = 100
real(kind=dp), public, parameter :: DEFAULT_TEMPERATURE = 298.15_dp

K (room temperature)
logical, public, parameter :: DEFAULT_USE_DIIS = .true.
real(kind=dp), public, parameter :: DEFAULT_XTB_ACCURACY = 0.01_dp
integer, public, parameter :: FRAGMENT_TYPE_ATOMS = 1

Fragment specified by atom list (GMBE/PIE)
integer, public, parameter :: FRAGMENT_TYPE_MONOMERS = 0

Fragment specified by monomer indices (MBE)