From e767d5272546288a568001107f9d5c070c203fca Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 8 Dec 2020 22:33:52 +0100
Subject: [PATCH] Avoid possible divisions by zero

---
 config/ifort_debug.cfg       | 2 +-
 src/ezfio_files/output.irp.f | 5 +++--
 src/scf_utils/huckel.irp.f   | 2 ++
 3 files changed, 6 insertions(+), 3 deletions(-)

diff --git a/config/ifort_debug.cfg b/config/ifort_debug.cfg
index f0f90f34..f2fbf8ce 100644
--- a/config/ifort_debug.cfg
+++ b/config/ifort_debug.cfg
@@ -54,7 +54,7 @@ FCFLAGS  : -msse4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -msse4.2 -C -fpe0  -implicitnone
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0  -implicitnone
 
 
 # OpenMP flags
diff --git a/src/ezfio_files/output.irp.f b/src/ezfio_files/output.irp.f
index 5526fae2..48512f92 100644
--- a/src/ezfio_files/output.irp.f
+++ b/src/ezfio_files/output.irp.f
@@ -22,10 +22,11 @@ subroutine write_time(iunit)
   write(6,*)
   call print_memory_usage()
   call cpu_time(ct)
+  ct = ct - output_cpu_time_0
   call wall_time(wt)
+  wt = wt - output_wall_time_0
   write(6,'(A,F14.6,A,F14.6,A)') &
-    '.. >>>>> [ WALL TIME: ', wt-output_wall_time_0, &
-        '  s ] [ CPU  TIME: ', ct-output_cpu_time_0, '  s ] <<<<< ..'
+    '.. >>>>> [ WALL TIME: ', wt, '  s ] [ CPU  TIME: ', ct, '  s ] <<<<< ..'
   write(6,*)
 end
 
diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f
index 4a1c4162..40d7cd5d 100644
--- a/src/scf_utils/huckel.irp.f
+++ b/src/scf_utils/huckel.irp.f
@@ -14,7 +14,9 @@ subroutine huckel_guess
   allocate (A(ao_num, ao_num))
   A = 0.d0
   do j=1,ao_num
+    if (ao_overlap(j,j) == 0.d0) cycle
     do i=1,ao_num
+      if (ao_overlap(i,i) == 0.d0) cycle
       A(i,j) = c * ao_overlap(i,j)/(ao_overlap(i,i)*ao_overlap(j,j)) * &
          (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
     enddo