overlap_energy_gradient_uhf Subroutine

public subroutine overlap_energy_gradient_uhf(env, atm, bas, first_bf_of_shell, lca, lcb, fa, fb, n_occ, gradient)

computes the gradient due to basis overlap

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=long),	intent(in)			::	env(:)
integer,	intent(in)			::	atm(:,:)
integer,	intent(in)			::	bas(:,:)
integer,	intent(in)			::	first_bf_of_shell(:)
real(kind=long),	intent(in)			::	lca(:,:)
real(kind=long),	intent(in)			::	lcb(:,:)
real(kind=long),	intent(in)			::	fa(:,:)
real(kind=long),	intent(in)			::	fb(:,:)
integer,	intent(in)			::	n_occ(:)
real(kind=long),	intent(out)			::	gradient(:)