fixed bug in -s-Gauss List_b3 for molec

src/ao_many_one_e_ints/listj1b.irp.f

@@ -336,7 +336,8 @@ END_PROVIDER
         r2 = dx*dx + dy*dy + dz*dz
         
         ii = ii + 1
-        List_all_comb_b3_coef(  ii) = dexp(-tmp1*tmp2*tmp4*r2)
+        ! x 2 to avoid doing integrals twice
+        List_all_comb_b3_coef(  ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2)
         List_all_comb_b3_expo(  ii) = tmp3
         List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
         List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)

src/non_h_ints_mu/debug_fit.irp.f

@@ -266,6 +266,8 @@ subroutine test_list_b3()
     acc_ij = dabs(i_exc - i_num)
     if(acc_ij .gt. eps_ij) then
       print *, ' problem in list_b3 on', ipoint
+      print *, ' r      = ', r
+      print *, ' r2     = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3)
       print *, ' analyt = ', i_exc
       print *, ' numeri = ', i_num
       print *, ' diff   = ', acc_ij

src/non_h_ints_mu/grad_squared.irp.f

@@ -405,6 +405,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
 
     if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
 
+      print*, " going through Manu's IPP"
+
       ! an additional term is added here directly instead of 
       ! being added in int2_grad1_u12_square_ao for performance
       ! note that the factor

src/tc_keywords/EZFIO.cfg

@@ -222,7 +222,7 @@ default: True
 
 [use_ipp]
 type: logical
-doc: If |true|, use Manu IPP for j1b_type=3,4
+doc: If |true|, use Manu IPP
 interface: ezfio,provider,ocaml
 default: True