fragment_set_basis Subroutine

private subroutine fragment_set_basis(this, basis)

Set the basis set for this fragment

Type Bound

physical_fragment_t

Arguments

Type IntentOptional Attributes Name
class(physical_fragment_t), intent(inout) :: this
type(molecular_basis_type), intent(in) :: basis

Calls

proc~~fragment_set_basis~~CallsGraph proc~fragment_set_basis physical_fragment_t%fragment_set_basis proc~basis_set_destroy molecular_basis_type%basis_set_destroy proc~fragment_set_basis->proc~basis_set_destroy proc~atomic_basis_destroy atomic_basis_type%atomic_basis_destroy proc~basis_set_destroy->proc~atomic_basis_destroy proc~cgto_destroy cgto_type%cgto_destroy proc~atomic_basis_destroy->proc~cgto_destroy

Source Code

   subroutine fragment_set_basis(this, basis)
      !! Set the basis set for this fragment
      class(physical_fragment_t), intent(inout) :: this
      type(molecular_basis_type), intent(in) :: basis

      if (allocated(this%basis)) then
         call this%basis%destroy()
         deallocate (this%basis)
      end if

      allocate (this%basis)
      this%basis = basis
   end subroutine fragment_set_basis