mqc_calculation_keywords Module

Provides structured keyword types for calculation-specific settings These types are embedded in driver_config_t to organize keywords by category


Uses

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

Used by

  • module~~mqc_calculation_keywords~~UsedByGraph module~mqc_calculation_keywords mqc_calculation_keywords module~mqc_config_adapter mqc_config_adapter module~mqc_config_adapter->module~mqc_calculation_keywords module~mqc_driver mqc_driver 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 mqc_mbe_fragment_distribution_scheme module~mqc_driver->module~mqc_mbe_fragment_distribution_scheme module~mqc_many_body_expansion->module~mqc_config_adapter module~mqc_mbe_fragment_distribution_scheme->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 proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->module~mqc_config_adapter program~main main program~main->module~mqc_config_adapter program~main->module~mqc_driver module~mpi_fragment_work_smod mpi_fragment_work_smod module~mpi_fragment_work_smod->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~gmbe_run_serial gmbe_context_t%gmbe_run_serial proc~gmbe_run_serial->module~mqc_gmbe_fragment_distribution_scheme

Derived Types

type, public ::  aimd_keywords_t

Ab initio molecular dynamics keywords

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: dt = DEFAULT_AIMD_DT

Timestep (femtoseconds)
real(kind=dp), public :: initial_temperature = DEFAULT_AIMD_TEMPERATURE

Initial temperature for velocity init (K)
integer, public :: nsteps = DEFAULT_AIMD_NSTEPS

Number of MD steps (0 = no AIMD)
integer, public :: output_frequency = DEFAULT_AIMD_OUTPUT_FREQ

Write output every N steps

type, public ::  hessian_keywords_t

Hessian calculation keywords

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: displacement = DEFAULT_DISPLACEMENT

Finite difference displacement (Bohr)
real(kind=dp), public :: pressure = DEFAULT_PRESSURE

Pressure for thermochemistry (atm)
real(kind=dp), public :: temperature = DEFAULT_TEMPERATURE

Temperature for thermochemistry (K)

type, public ::  scf_keywords_t

SCF calculation keywords (placeholder for future use)

Components

Type Visibility Attributes Name Initial
real(kind=dp), public :: convergence_threshold = DEFAULT_SCF_CONV

Convergence threshold for SCF
integer, public :: max_iterations = DEFAULT_SCF_MAXITER

Maximum SCF iterations
logical, public :: use_diis = DEFAULT_USE_DIIS

Use DIIS acceleration