mbd_ts Module

Obtaining TS energies.

Contents

Functions

get_ts_energy

Functions

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

Get TS energy.

Arguments

Type	Intent	Optional	Attributes		Name
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)