config_to_system_geometry Subroutine

public subroutine config_to_system_geometry(mqc_config, sys_geom, error, molecule_index)

Convert mqc_config_t geometry to system_geometry_t For unfragmented calculations (nfrag=0), treats entire system as single unit For fragmented calculations, currently assumes monomer-based fragmentation If molecule_index is provided, uses that specific molecule from multi-molecule mode

Arguments

Type IntentOptional Attributes Name
type(mqc_config_t), intent(in) :: mqc_config
type(system_geometry_t), intent(out) :: sys_geom
type(error_t), intent(out) :: error
integer, intent(in), optional :: molecule_index

Which molecule to use (for multi-molecule mode)

Calls

proc~~config_to_system_geometry~~CallsGraph proc~config_to_system_geometry config_to_system_geometry proc~error_add_context error_t%error_add_context proc~config_to_system_geometry->proc~error_add_context proc~error_has_error error_t%error_has_error proc~config_to_system_geometry->proc~error_has_error proc~error_set error_t%error_set proc~config_to_system_geometry->proc~error_set proc~geometry_to_system_fragmented geometry_to_system_fragmented proc~config_to_system_geometry->proc~geometry_to_system_fragmented proc~geometry_to_system_unfragmented geometry_to_system_unfragmented proc~config_to_system_geometry->proc~geometry_to_system_unfragmented proc~molecule_to_system_geometry molecule_to_system_geometry proc~config_to_system_geometry->proc~molecule_to_system_geometry proc~initialize_fragmented_system initialize_fragmented_system proc~geometry_to_system_fragmented->proc~initialize_fragmented_system proc~element_symbol_to_number element_symbol_to_number proc~geometry_to_system_unfragmented->proc~element_symbol_to_number proc~to_bohr to_bohr proc~geometry_to_system_unfragmented->proc~to_bohr proc~molecule_to_system_geometry->proc~error_set proc~molecule_to_system_geometry->proc~geometry_to_system_unfragmented proc~molecule_to_system_geometry->proc~initialize_fragmented_system to_lower to_lower proc~element_symbol_to_number->to_lower to_upper to_upper proc~element_symbol_to_number->to_upper proc~initialize_fragmented_system->proc~error_add_context proc~initialize_fragmented_system->proc~error_has_error proc~initialize_fragmented_system->proc~element_symbol_to_number proc~initialize_fragmented_system->proc~to_bohr proc~check_fragment_overlap check_fragment_overlap proc~initialize_fragmented_system->proc~check_fragment_overlap proc~check_fragment_overlap->proc~error_set to_char to_char proc~check_fragment_overlap->to_char

Called by

proc~~config_to_system_geometry~~CalledByGraph proc~config_to_system_geometry config_to_system_geometry proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->proc~config_to_system_geometry program~main main program~main->proc~config_to_system_geometry program~main->proc~run_multi_molecule_calculations

Variables

Type Visibility Attributes Name Initial
integer, private :: i
logical, private :: use_angstrom

Source Code

   subroutine config_to_system_geometry(mqc_config, sys_geom, error, molecule_index)
      !! Convert mqc_config_t geometry to system_geometry_t
      !! For unfragmented calculations (nfrag=0), treats entire system as single unit
      !! For fragmented calculations, currently assumes monomer-based fragmentation
      !! If molecule_index is provided, uses that specific molecule from multi-molecule mode
      type(mqc_config_t), intent(in) :: mqc_config
      type(system_geometry_t), intent(out) :: sys_geom
      type(error_t), intent(out) :: error
      integer, intent(in), optional :: molecule_index  !! Which molecule to use (for multi-molecule mode)

      integer :: i
      logical :: use_angstrom

      ! Determine units
      use_angstrom = .true.
      if (allocated(mqc_config%units)) then
         if (trim(mqc_config%units) == 'bohr') then
            use_angstrom = .false.
         end if
      end if

      ! Handle multi-molecule vs single molecule mode
      if (present(molecule_index)) then
         ! Multi-molecule mode: extract specific molecule
         if (molecule_index < 1 .or. molecule_index > mqc_config%nmol) then
            call error%set(ERROR_VALIDATION, "Invalid molecule_index in multi-molecule mode")
            return
         end if
         call molecule_to_system_geometry(mqc_config%molecules(molecule_index), &
                                          sys_geom, use_angstrom, mqc_config%allow_overlapping_fragments, error)
      else
         ! Single molecule mode (backward compatible)
         ! Check if geometry is loaded
         if (mqc_config%geometry%natoms == 0) then
            call error%set(ERROR_VALIDATION, "No geometry loaded in mqc_config")
            return
         end if

         if (mqc_config%nfrag == 0) then
            ! Unfragmented calculation: entire system is one "monomer"
            call geometry_to_system_unfragmented(mqc_config%geometry, sys_geom, use_angstrom)
            sys_geom%charge = mqc_config%charge
            sys_geom%multiplicity = mqc_config%multiplicity
         else
            ! Fragmented calculation with explicit fragments
            call geometry_to_system_fragmented(mqc_config, sys_geom, use_angstrom, error)
            if (error%has_error()) then
               call error%add_context("mqc_config_adapter:config_to_system_geometry")
               return
            end if
         end if
      end if

   end subroutine config_to_system_geometry