Merge branch 'dev' into csf

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

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, &
+    '.. >>>>> [ WALL TIME: ', wt, '  s ] [ CPU  TIME: ', ct, '  s ] <<<<< ..'
-        '  s ] [ CPU  TIME: ', ct-output_cpu_time_0, '  s ] <<<<< ..'
   write(6,*)
 end
 

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

src/utils/linear_algebra.irp.f

@@ -1550,6 +1550,7 @@ subroutine nullify_small_elements(m,n,A,LDA,thresh)
       amax = max(dabs(A(i,j)), amax)
     enddo
   enddo
+  if (amax == 0.d0) return
   amax = 1.d0/amax
 
   ! Remove tiny elements