mbd_ts Module

Obtaining TS energies.



Contents


Functions

public function get_ts_energy(geom, alpha_0, C6, damp, grad) result(res)

Get TS energy.

Arguments

Type IntentOptional AttributesName
type(geom_t), intent(inout) :: geom
real(kind=dp), intent(in) :: alpha_0(:)
real(kind=dp), intent(in) :: C6(:)
type(damping_t), intent(in) :: damp
type(grad_request_t), intent(in) :: grad

Return Value type(result_t)