overlap_energy_gradient Subroutine

public subroutine overlap_energy_gradient(env, atm, bas, first_bf_of_shell, lc, ce, f_occ, gradient)

computes derivative of overlap matrix with respect to geometry

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)			::	lc(:,:)
real(kind=long),	intent(in)			::	ce(:)
real(kind=long),	intent(in)			::	f_occ(:)
real(kind=long),	intent(out)			::	gradient(:)