rinv_gradient_int Subroutine

public subroutine rinv_gradient_int(env, atm, bas, first_bf_of_shell, pos, gradient)

calculates where R_ is given by pos(1:3)

Arguments

Type IntentOptional 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) :: pos(:)
real(kind=long), intent(out) :: gradient(:,:,:)