From 8c64c6ea2ac286138d90be8cde30a1db6e4a283f Mon Sep 17 00:00:00 2001
From: Juerg Hutter <hutter@chem.uzh.ch>
Date: Fri, 11 Dec 2020 11:12:57 +0100
Subject: [PATCH] Fix initialization for GRB ATOM with n=0 (#1216)

* xTB pairpotential (A. Hehn)

* Adjust regtest

* Adjust regtests

* ATOM GRB code: Initialize variable for n=0 case
---
 src/atom_grb.F | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/atom_grb.F b/src/atom_grb.F
index 615bf95ccf..adafec758e 100644
--- a/src/atom_grb.F
+++ b/src/atom_grb.F
@@ -422,11 +422,11 @@ CONTAINS
       ! generate polarization sets
       maxl = atom%state%maxl_occ
       CALL section_vals_val_get(grb_section, "NUM_GTO_POLARIZATION", i_val=num_gto)
+      num_pol = num_gto
       IF (num_gto > 0) THEN
          IF (iw > 0) THEN
             WRITE (iw, '(/,A)') " Polarization basis set  "
          END IF
-         num_pol = num_gto
          ALLOCATE (pbasis(num_gto, num_gto, 0:7), alp(num_gto))
          pbasis = 0.0_dp
          ! optimize exponents