method_type_to_string Function

public pure function method_type_to_string(method_type) result(method_str)

Convert method type integer constant to string

Provides human-readable string representation of method type.

Arguments

Type IntentOptional Attributes Name
integer(kind=int32), intent(in) :: method_type

Input integer constant

Return Value character(len=:), allocatable

Output string representation


Called by

proc~~method_type_to_string~~CalledByGraph proc~method_type_to_string method_type_to_string proc~configure_xtb configure_xtb proc~configure_xtb->proc~method_type_to_string 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~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 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 function method_type_to_string(method_type) result(method_str)
      !! Convert method type integer constant to string
      !!
      !! Provides human-readable string representation of method type.
      integer(int32), intent(in) :: method_type         !! Input integer constant
      character(len=:), allocatable :: method_str       !! Output string representation

      select case (method_type)
         ! Semi-empirical
      case (METHOD_TYPE_GFN1)
         method_str = "gfn1"
      case (METHOD_TYPE_GFN2)
         method_str = "gfn2"

         ! SCF methods
      case (METHOD_TYPE_HF)
         method_str = "hf"
      case (METHOD_TYPE_DFT)
         method_str = "dft"

         ! Multi-reference
      case (METHOD_TYPE_MCSCF)
         method_str = "mcscf"

         ! Perturbation theory
      case (METHOD_TYPE_MP2)
         method_str = "mp2"
      case (METHOD_TYPE_MP2_F12)
         method_str = "mp2-f12"

         ! Coupled cluster
      case (METHOD_TYPE_CCSD)
         method_str = "ccsd"
      case (METHOD_TYPE_CCSD_T)
         method_str = "ccsd(t)"
      case (METHOD_TYPE_CCSD_F12)
         method_str = "ccsd-f12"
      case (METHOD_TYPE_CCSD_T_F12)
         method_str = "ccsd(t)-f12"

      case default
         method_str = "unknown"
      end select

   end function method_type_to_string