Cleaning

config/ifort_2019_debug.cfg

@@ -0,0 +1,66 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic
+LAPACK_LIB   : -mkl=parallel -lirc -lsvml -limf -lipps
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+# 
+[OPTION]
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -msse4.2 -O2 -ip -ftz -g 
+
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -msse4.2 -O2 -ip -ftz 
+
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -msse4.2     : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0  -implicitnone
+
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -38,7 +38,7 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
     print*, 'MO integrals provided'
     return
   else
-    PROVIDE ao_two_e_integrals_in_map 
+    PROVIDE ao_two_e_integrals_in_map
   endif
 
   print *,  ''
@@ -245,8 +245,6 @@ subroutine add_integrals_to_map(mask_ijkl)
     return
   endif
 
-  double precision               :: accu_bis
-  accu_bis = 0.d0
   call wall_time(wall_1)
 
   size_buffer = min( (qp_max_mem/(nproc*5)),mo_num*mo_num*mo_num)
@@ -256,7 +254,7 @@ subroutine add_integrals_to_map(mask_ijkl)
   !$OMP PARALLEL PRIVATE(l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax,   &
       !$OMP  two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
       !$OMP  buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0,   &
-      !$OMP  wall_0,thread_num,accu_bis)                             &
+      !$OMP  wall_0,thread_num)                             &
       !$OMP  DEFAULT(NONE)                                           &
       !$OMP  SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,n_l,   &
       !$OMP  mo_coef_transp,                                         &
@@ -434,10 +432,10 @@ subroutine add_integrals_to_map(mask_ijkl)
   !$OMP END DO NOWAIT
   deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
 
-  integer                        :: index_needed
+  if (n_integrals > 0) then
-
+    call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
-  call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
+        real(mo_integrals_threshold,integral_kind))
-      real(mo_integrals_threshold,integral_kind))
+  endif
   deallocate(buffer_i, buffer_value)
   !$OMP END PARALLEL
   call map_merge(mo_integrals_map)
@@ -527,12 +525,10 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
 
   call wall_time(wall_1)
   call cpu_time(cpu_1)
-  double precision               :: accu_bis
-  accu_bis = 0.d0
   !$OMP PARALLEL PRIVATE(m,l1,k1,j1,i1,i2,i3,i4,i,j,k,l,c, ii1,kmax, &
       !$OMP  two_e_tmp_0_idx, two_e_tmp_0, two_e_tmp_1,two_e_tmp_2,two_e_tmp_3,&
       !$OMP  buffer_i,buffer_value,n_integrals,wall_2,i0,j0,k0,l0,   &
-      !$OMP  wall_0,thread_num,accu_bis)                             &
+      !$OMP  wall_0,thread_num)                             &
       !$OMP  DEFAULT(NONE)                                           &
       !$OMP  SHARED(size_buffer,ao_num,mo_num,n_i,n_j,n_k,       &
       !$OMP  mo_coef_transp,                                         &
@@ -730,8 +726,6 @@ subroutine add_integrals_to_map_three_indices(mask_ijk)
   !$OMP END DO NOWAIT
   deallocate (two_e_tmp_1,two_e_tmp_2,two_e_tmp_3)
 
-  integer                        :: index_needed
-
   call insert_into_mo_integrals_map(n_integrals,buffer_i,buffer_value,&
       real(mo_integrals_threshold,integral_kind))
   deallocate(buffer_i, buffer_value)