added prim_in_r

src/utils/prim_in_r.irp.f

@@ -0,0 +1,39 @@
+double precision function primitive_value_explicit(power_prim,center_prim,alpha,r)
+ implicit none
+ BEGIN_DOC
+! Returns the value of the j-th primitive of the i-th |AO| at point $\textbf{r}
+! **without the coefficient**
+ END_DOC
+ integer, intent(in)          :: power_prim(3)
+ double precision, intent(in) :: center_prim(3),alpha
+ double precision, intent(in) :: r(3)
+
+ double precision :: dx,dy,dz,r2
+ dx = (r(1) - center_prim(1))
+ dy = (r(2) - center_prim(2))
+ dz = (r(3) - center_prim(3))
+ r2 = dx*dx + dy*dy + dz*dz
+ dx = dx**power_prim(1)
+ dy = dy**power_prim(2)
+ dz = dz**power_prim(3)
+
+ primitive_value_explicit = dexp(-alpha*r2) * dx * dy * dz
+
+end
+
+double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim)
+ double precision    :: r(3), center(3), alpha,pol(0:max_dim,3)
+ integer, intent(in) :: iorder(3), max_dim
+ integer :: i,m
+ double precision :: gauss(3), x
+ gauss  = 0.d0
+
+ do m = 1, 3
+  x = r(m) - center(m)
+  do i = 0, iorder(m)
+   gauss(m) += pol(i,m) * dexp(-alpha *x**2 ) * x**i 
+  enddo
+ enddo
+ give_pol_in_r = gauss(1) * gauss(2) * gauss(3)
+
+end