irpjast/deriv_num.irp.f

program jastrow
  implicit none
  print *, 'Derivatives test'
  integer :: k
  double precision :: j1, j2, j0, deriv, dt, lapl
  dt = 1.0d-4

BEGIN_TEMPLATE 
lapl = 0.0d0
j0 = $X $Y

do k = 1, 3
   elec_coord(1, k) -= dt
   TOUCH elec_coord
   j1 = $X $Y 

   elec_coord(1, k) += 2.0d0*dt
   TOUCH elec_coord
   j2 = $X $Y 

   deriv = (j2 - j1) / (2.0d0 * dt)
   lapl += (j2 - 2.0d0*j0 + j1) / (dt*dt)
   print *, 'Deriv $X '
   print *, deriv
   print *, $X_deriv_e(k, $Z)
   print *, ''

   elec_coord(1, k) -= dt
   TOUCH elec_coord
enddo

print *, 'Lapl $X '
print *, lapl
print *, $X_deriv_e(4, $Z)
print *, ''

SUBST [X, Y, Z]
factor_ee ; ; 1;;
END_TEMPLATE

!factor_een ; ; 1;;
!rescale_een_e ; (1,3,1) ; 1,3,1 ;;
!rescale_een_n ; (1,1,2) ; 1,1,2 ;;
!rescale_een_e ; (1, 2, 2) ; 1, 2, 2 ;;
!factor_en ; ; 1;;
!rescale_en ; (1, 2) ; 1, 2 ;;
!factor_ee ; ; 1;;
!rescale_ee ; (1, 2) ; 1, 2 ;;
!elnuc_dist ; (1,1); 1,1 ;;
!elec_dist  ; (1,2); 1,2 ;;

end program