Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

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/hartree_fock/10.hf.bats

@@ -11,11 +11,10 @@ function run() {
   qp edit --check
   qp reset --mos
   qp set scf_utils n_it_scf_max 50
-  qp set ao_one_e_ints lin_dep_cutoff 1.e-50
   qp run scf
 #  qp set_frozen_core
   energy="$(ezfio get hartree_fock energy)"
-  eq $2 $energy $thresh
+  eq $energy $2 $thresh
 }
 
 

src/scf_utils/huckel.irp.f

@@ -15,9 +15,10 @@ subroutine huckel_guess
   A = 0.d0
   do j=1,ao_num
     do i=1,ao_num
-      A(i,j) = c * ao_overlap(i,j) * (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j))
+      A(i,j) = c * ao_overlap(i,j) * &
+         (ao_one_e_integrals_diag(i) + ao_one_e_integrals_diag(j)  ) 
     enddo
-    A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j)
+    A(j,j) = ao_one_e_integrals_diag(j) + ao_two_e_integral_alpha(j,j) 
   enddo
 
   Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num)

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