xmolecule_get_cis_gradient_nacs Subroutine

public subroutine xmolecule_get_cis_gradient_nacs(xdata_cptr, state, grad, l_grad, nacs, l_nacs) bind(c)

compute CIS gradients and nacs

Arguments

Type	Intent	Optional	Attributes		Name
type(c_ptr),	intent(inout)			::	xdata_cptr
integer(kind=c_int),	intent(in)			::	state
real(kind=c_double),	intent(inout)			::	grad(3*l_grad)
integer(kind=c_int),	intent(inout)			::	l_grad
real(kind=c_double),	intent(inout)			::	nacs(3*l_grad,l_nacs,l_nacs)
integer(kind=c_int),	intent(inout)			::	l_nacs