few opt in cgtos integrals

src/ao_one_e_ints/one_e_coul_integrals_cgtos.irp.f

@@ -158,22 +158,25 @@ complex*16 function NAI_pol_mult_cgtos(Ae_center, Be_center, power_A, power_B, a
   p_inv = (1.d0, 0.d0) / p
   rho   = alpha * beta * p_inv
 
-  dist          = (0.d0, 0.d0)
+  dist = (Ae_center(1) - Be_center(1)) * (Ae_center(1) - Be_center(1)) &
-  dist_integral = (0.d0, 0.d0)
+       + (Ae_center(2) - Be_center(2)) * (Ae_center(2) - Be_center(2)) &
-  do i = 1, 3
+       + (Ae_center(3) - Be_center(3)) * (Ae_center(3) - Be_center(3))
-    P_center(i)    = (alpha * Ae_center(i) + beta * Be_center(i)) * p_inv
-    dist          += (Ae_center(i) - Be_center(i)) * (Ae_center(i) - Be_center(i))
-    dist_integral += (P_center(i) - C_center(i)) * (P_center(i) - C_center(i))
-  enddo
 
   const_factor = dist * rho
-  const        = p * dist_integral
+  if(real(const_factor) > 80.d0) then
-
-  if(abs(const_factor) > 80.d0) then
     NAI_pol_mult_cgtos = (0.d0, 0.d0)
     return
   endif
 
+  P_center(1) = (alpha * Ae_center(1) + beta * Be_center(1)) * p_inv
+  P_center(2) = (alpha * Ae_center(2) + beta * Be_center(2)) * p_inv
+  P_center(3) = (alpha * Ae_center(3) + beta * Be_center(3)) * p_inv
+
+  dist_integral = (P_center(1) - C_center(1)) * (P_center(1) - C_center(1)) &
+                + (P_center(2) - C_center(2)) * (P_center(2) - C_center(2)) &
+                + (P_center(3) - C_center(3)) * (P_center(3) - C_center(3))
+
+  const = p * dist_integral
   factor = zexp(-const_factor)
   coeff = dtwo_pi * factor * p_inv
 

src/utils/cgtos_one_e.irp.f

@@ -42,6 +42,7 @@ complex*16 function overlap_cgaussian_x(Ae_center, Be_center, alpha, beta, power
 
   overlap_cgaussian_x = overlap_cgaussian_x * fact_p
 
+  return
 end
 
 ! ---

src/utils/cgtos_utils.irp.f

@@ -164,6 +164,7 @@ subroutine cgaussian_product(a, xa, b, xb, k, p, xp)
   END_DOC
 
   implicit none
+
   complex*16, intent(in)   :: a, b, xa(3), xb(3) 
   complex*16, intent(out)  :: p, k, xp(3)      
 
@@ -196,6 +197,7 @@ subroutine cgaussian_product(a, xa, b, xb, k, p, xp)
   xp(2) = (a * xa(2) + b * xb(2)) * p_inv
   xp(3) = (a * xa(3) + b * xb(3)) * p_inv
 
+  return
 end
 
 ! ---
@@ -458,7 +460,7 @@ complex*16 function Fc_integral(n, inv_sq_p)
     inv_sq_p4 = inv_sq_p2 * inv_sq_p2
     Fc_integral = 29.53125d0 * sqpi * inv_sq_p * inv_sq_p2 * inv_sq_p4 * inv_sq_p4
   case default
-    Fc_integral = sqpi * 0.5d0**n * inv_sq_p**(n+1) * fact(n) / fact(shiftr(n, 1))
+    Fc_integral = 2.d0 * sqpi * (0.5d0 * inv_sq_p)**(n+1) * fact(n) / fact(shiftr(n, 1))
   end select
 
   return