one_electron_gradient Subroutine

public subroutine one_electron_gradient(env, atm, bas, first_bf_of_shell, d, gradient)

returns the gradient resulting from one-electron contributions (h0)

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)			::	d(:,:)
real(kind=long),	intent(out)			::	gradient(:)