config_log_settings Subroutine

private subroutine config_log_settings(this)

Uses

  • proc~~config_log_settings~~UsesGraph proc~config_log_settings method_config_t%config_log_settings module~mqc_method_types mqc_method_types proc~config_log_settings->module~mqc_method_types pic_logger pic_logger proc~config_log_settings->pic_logger pic_types pic_types module~mqc_method_types->pic_types

Log method-specific settings based on method type

Dispatches to appropriate logging based on the configured method. This allows the driver to log settings without knowing method details.

Type Bound

method_config_t

Arguments

Type IntentOptional Attributes Name
class(method_config_t), intent(in) :: this

Calls

proc~~config_log_settings~~CallsGraph proc~config_log_settings method_config_t%config_log_settings info info proc~config_log_settings->info proc~xtb_get_solvation_info xtb_config_t%xtb_get_solvation_info proc~config_log_settings->proc~xtb_get_solvation_info proc~xtb_has_solvation xtb_config_t%xtb_has_solvation proc~xtb_get_solvation_info->proc~xtb_has_solvation to_char to_char proc~xtb_get_solvation_info->to_char

Called by

proc~~config_log_settings~~CalledByGraph proc~config_log_settings method_config_t%config_log_settings proc~run_calculation run_calculation proc~run_calculation->proc~config_log_settings proc~compute_energy_and_forces compute_energy_and_forces proc~compute_energy_and_forces->proc~run_calculation proc~run_multi_molecule_calculations run_multi_molecule_calculations proc~run_multi_molecule_calculations->proc~run_calculation program~main main program~main->proc~run_calculation program~main->proc~run_multi_molecule_calculations

Variables

Type Visibility Attributes Name Initial
integer, private :: i
character(len=128), private :: info_lines(4)
integer, private :: n_lines

Source Code

   subroutine config_log_settings(this)
      !! Log method-specific settings based on method type
      !!
      !! Dispatches to appropriate logging based on the configured method.
      !! This allows the driver to log settings without knowing method details.
      use mqc_method_types, only: METHOD_TYPE_GFN1, METHOD_TYPE_GFN2
      use pic_logger, only: logger => global_logger
      class(method_config_t), intent(in) :: this

      character(len=128) :: info_lines(4)
      integer :: n_lines, i

      ! Log XTB solvation settings if using XTB method
      select case (this%method_type)
      case (METHOD_TYPE_GFN1, METHOD_TYPE_GFN2)
         call this%xtb%get_solvation_info(info_lines, n_lines)
         do i = 1, n_lines
            call logger%info(trim(info_lines(i)))
         end do
      end select

   end subroutine config_log_settings