xtb_has_solvation Function

private pure function xtb_has_solvation(this)

Check if solvation is configured for XTB

Type Bound

xtb_config_t

Arguments

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

Return Value logical


Called by

proc~~xtb_has_solvation~~CalledByGraph proc~xtb_has_solvation xtb_config_t%xtb_has_solvation proc~configure_xtb configure_xtb proc~configure_xtb->proc~xtb_has_solvation proc~xtb_get_solvation_info xtb_config_t%xtb_get_solvation_info proc~xtb_get_solvation_info->proc~xtb_has_solvation proc~config_log_settings method_config_t%config_log_settings proc~config_log_settings->proc~xtb_get_solvation_info proc~factory_create method_factory_t%factory_create proc~factory_create->proc~configure_xtb proc~create_method create_method proc~create_method->proc~factory_create 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~do_fragment_work do_fragment_work proc~do_fragment_work->proc~create_method proc~hessian_coordinator hessian_coordinator proc~hessian_coordinator->proc~create_method proc~hessian_worker hessian_worker proc~hessian_worker->proc~create_method 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 interface~do_fragment_work do_fragment_work interface~do_fragment_work->proc~do_fragment_work interface~hessian_coordinator hessian_coordinator interface~hessian_coordinator->proc~hessian_coordinator interface~hessian_worker hessian_worker interface~hessian_worker->proc~hessian_worker

Source Code

   pure logical function xtb_has_solvation(this)
      !! Check if solvation is configured for XTB
      class(xtb_config_t), intent(in) :: this
      xtb_has_solvation = len_trim(this%solvent) > 0 .or. this%dielectric > 0.0_dp
   end function xtb_has_solvation