mqc_config_parser_fragments Submodule


Uses

  • module~~mqc_config_parser_fragments~~UsesGraph module~mqc_config_parser_fragments mqc_config_parser_fragments module~mqc_config_parser mqc_config_parser module~mqc_config_parser_fragments->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 parse_fragment(unit, fragment, error)

Arguments

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

subroutine parse_indices_line(line, fragment, error)

Arguments

Type IntentOptional Attributes Name
character(len=*), intent(in) :: line
type(input_fragment_t), intent(inout) :: fragment
type(error_t), intent(out) :: error

Module Subroutines

module subroutine parse_connectivity_generic(unit, nbonds, nbroken, bonds, error)

Generic parser for %connectivity section (works for both config and molecule)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
integer, intent(inout) :: nbonds
integer, intent(inout) :: nbroken
type(bond_t), intent(inout), allocatable :: bonds(:)
type(error_t), intent(out) :: error

module subroutine parse_connectivity_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_fragments_generic(unit, nfrag, fragments, error)

Generic parser for %fragments section (works for both config and molecule)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit
integer, intent(inout) :: nfrag
type(input_fragment_t), intent(inout), allocatable :: fragments(:)
type(error_t), intent(out) :: error

module subroutine parse_fragments_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