mqc_config_parser_molecules Submodule


Uses

  • module~~mqc_config_parser_molecules~~UsesGraph module~mqc_config_parser_molecules mqc_config_parser_molecules module~mqc_config_parser mqc_config_parser module~mqc_config_parser_molecules->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_molecule_connectivity(unit, mol, error)

Parse %connectivity section for a molecule

Arguments

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

subroutine parse_molecule_fragments(unit, mol, error)

Parse %fragments section for a molecule

Arguments

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

subroutine parse_molecule_geometry(unit, mol, error)

Parse %geometry section for a molecule

Arguments

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

subroutine parse_molecule_structure(unit, mol, error)

Parse %structure section for a molecule

Arguments

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

subroutine parse_single_molecule(unit, mol, error)

Parse a single %molecule block with its sections

Arguments

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

Module Subroutines

module subroutine parse_molecules_section(unit, config, error)

Parse %molecules section containing multiple %molecule blocks

Arguments

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