mqc_config_parser_calc_settings Submodule


Uses

  • module~~mqc_config_parser_calc_settings~~UsesGraph module~mqc_config_parser_calc_settings mqc_config_parser_calc_settings module~mqc_config_parser mqc_config_parser module~mqc_config_parser_calc_settings->module~mqc_config_parser module~mqc_calc_types mqc_calc_types module~mqc_config_parser->module~mqc_calc_types module~mqc_calculation_defaults mqc_calculation_defaults module~mqc_config_parser->module~mqc_calculation_defaults module~mqc_error mqc_error module~mqc_config_parser->module~mqc_error module~mqc_geometry mqc_geometry module~mqc_config_parser->module~mqc_geometry module~mqc_method_types mqc_method_types module~mqc_config_parser->module~mqc_method_types module~mqc_physical_fragment mqc_physical_fragment module~mqc_config_parser->module~mqc_physical_fragment pic_types pic_types module~mqc_config_parser->pic_types module~mqc_calc_types->pic_types module~mqc_calculation_defaults->pic_types module~mqc_geometry->pic_types module~mqc_method_types->pic_types module~mqc_physical_fragment->module~mqc_error module~mqc_physical_fragment->module~mqc_geometry 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_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_cgto->pic_types module~mqc_elements->pic_types pic_ascii pic_ascii module~mqc_elements->pic_ascii module~mqc_physical_constants->pic_types module~mqc_xyz_reader->module~mqc_error module~mqc_xyz_reader->module~mqc_geometry module~mqc_xyz_reader->pic_types

Subroutines

subroutine validate_cutoffs(config, error)

Validate that fragment cutoffs are monotonically decreasing For n-mer level N, cutoff(N) must be <= cutoff(N-1)

Arguments

Type IntentOptional Attributes Name
type(mqc_config_t), intent(in) :: config
type(error_t), intent(out) :: error

Module Subroutines

module subroutine parse_aimd_section(unit, config, error)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(mqc_config_t), intent(inout) :: config
type(error_t), intent(out) :: error

module subroutine parse_fragmentation_section(unit, config, error)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(mqc_config_t), intent(inout) :: config
type(error_t), intent(out) :: error

module subroutine parse_hessian_section(unit, config, error)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
type(mqc_config_t), intent(inout) :: config
type(error_t), intent(out) :: error