xmolecule_get_gradient Subroutine

public subroutine xmolecule_get_gradient(xdata_cptr, grad, l_grad) bind(c)

compute the HFS, HF, or ROHF gradient

Arguments

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