From 47528188b595e99abe597d82baf5ac946cfdfdb1 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Mon, 8 Jun 2020 11:50:41 +0200
Subject: [PATCH] fixed floating point exception in AOs

---
 src/ao_basis/aos_in_r.irp.f | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/ao_basis/aos_in_r.irp.f b/src/ao_basis/aos_in_r.irp.f
index 29e52169..7d400222 100644
--- a/src/ao_basis/aos_in_r.irp.f
+++ b/src/ao_basis/aos_in_r.irp.f
@@ -97,6 +97,7 @@ subroutine give_all_aos_at_r(r,aos_array)
    dz2 = dz**power_ao(3)
    do l = 1,ao_prim_num(k)
     beta = ao_expo_ordered_transp_per_nucl(l,j,i)
+    if(dabs(beta*r2).gt.40.d0)cycle
     aos_array(k)+= ao_coef_normalized_ordered_transp_per_nucl(l,j,i) * dexp(-beta*r2)
    enddo
    aos_array(k) = aos_array(k) * dx2 * dy2 * dz2