geometry_to_system_fragmented Subroutine

private subroutine geometry_to_system_fragmented(mqc_config, sys_geom, use_angstrom, error)

Convert geometry to system_geometry_t for fragmented calculation Supports both identical and variable-sized fragments

Arguments

Type IntentOptional Attributes Name
type(mqc_config_t), intent(in) :: mqc_config
type(system_geometry_t), intent(out) :: sys_geom
logical, intent(in) :: use_angstrom
type(error_t), intent(out) :: error

Calls

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

Called by

proc~~geometry_to_system_fragmented~~CalledByGraph proc~geometry_to_system_fragmented geometry_to_system_fragmented proc~config_to_system_geometry config_to_system_geometry proc~config_to_system_geometry->proc~geometry_to_system_fragmented 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

Source Code

   subroutine geometry_to_system_fragmented(mqc_config, sys_geom, use_angstrom, error)
      !! Convert geometry to system_geometry_t for fragmented calculation
      !! Supports both identical and variable-sized fragments
      type(mqc_config_t), intent(in) :: mqc_config
      type(system_geometry_t), intent(out) :: sys_geom
      logical, intent(in) :: use_angstrom
      type(error_t), intent(out) :: error

      call initialize_fragmented_system(mqc_config%nfrag, mqc_config%geometry, mqc_config%fragments, &
                                        mqc_config%charge, mqc_config%multiplicity, &
                                        mqc_config%allow_overlapping_fragments, use_angstrom, &
                                        sys_geom, error)

   end subroutine geometry_to_system_fragmented