Added integrals access benchmark

scripts/compilation/qp_create_ninja.py

@@ -35,6 +35,7 @@ except ImportError:
 
 from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
+LIB = "" # join(QP_ROOT, "lib", "rdtsc.o") 
 EZFIO_LIB = join(QP_ROOT, "lib", "libezfio.a") 
 ROOT_BUILD_NINJA = join(QP_ROOT, "config", "build.ninja")
 
@@ -94,7 +95,7 @@ def ninja_create_env_variable(pwd_config_file):
         l_string.append(str_)
 
     lib_lapack = get_compilation_option(pwd_config_file, "LAPACK_LIB")
-    l_string.append("{0} = {1} {2}".format("LIB", lib_lapack, EZFIO_LIB))
+    l_string.append("LIB = {0} {1} {2}".format(LIB, lib_lapack, EZFIO_LIB))
 
     l_string.append("")
 

src/Integrals_Bielec/map_integrals.irp.f

@@ -291,6 +291,7 @@ double precision function get_mo_bielec_integral(i,j,k,l,map)
   PROVIDE mo_bielec_integrals_in_map
   !DIR$ FORCEINLINE
   call bielec_integrals_index(i,j,k,l,idx)
+  !DIR$ FORCEINLINE
   call map_get(map,idx,tmp)
   get_mo_bielec_integral = dble(tmp)
 end
@@ -306,12 +307,13 @@ double precision function get_mo_bielec_integral_schwartz(i,j,k,l,map)
   type(map_type), intent(inout)  :: map
   real(integral_kind)            :: tmp
   PROVIDE mo_bielec_integrals_in_map
-  !DIR$ FORCEINLINE
+  if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) > mo_integrals_threshold) then
-  if (mo_bielec_integral_schwartz(i,k)*mo_bielec_integral_schwartz(j,l) < mo_integrals_threshold) then
+    !DIR$ FORCEINLINE
-    tmp = 0.d0
-  else
     call bielec_integrals_index(i,j,k,l,idx)
+    !DIR$ FORCEINLINE
     call map_get(map,idx,tmp)
+  else
+    tmp = 0.d0
   endif
   get_mo_bielec_integral_schwartz = dble(tmp)
 end

src/Integrals_Bielec/test_integrals.irp.f

@@ -0,0 +1,136 @@
+program bench_maps
+  implicit none
+  BEGIN_DOC
+! Performs timing benchmarks on integral access
+  END_DOC
+  integer                        :: i,j,k,l
+  integer*8                      :: ii,jj
+  double precision               :: r, cpu
+  integer*8                      :: cpu0, cpu1, count_rate, count_max
+  
+  PROVIDE mo_bielec_integrals_in_map
+  print *,  mo_tot_num, 'MOs'
+
+  ! Time random function
+  call system_clock(cpu0, count_rate, count_max)
+  do ii=1,100000000_8
+    call random_number(r)
+    i = int(r*mo_tot_num)+1
+    call random_number(r)
+    j = int(r*mo_tot_num)+1
+    call random_number(r)
+    k = int(r*mo_tot_num)+1
+    call random_number(r)
+    l = int(r*mo_tot_num)+1
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1-cpu0)/count_rate
+  print *, 'Random function : ', cpu/dble(ii)
+
+  call system_clock(cpu0, count_rate, count_max)
+  do ii=1,100000000_8
+    call random_number(r)
+    i = int(r*mo_tot_num)+1
+    call random_number(r)
+    j = int(r*mo_tot_num)+1
+    call random_number(r)
+    k = int(r*mo_tot_num)+1
+    call random_number(r)
+    l = int(r*mo_tot_num)+1
+    call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = -cpu + (cpu1 - cpu0)/count_rate
+  print *, 'Random access : ', cpu/dble(ii)
+
+  ii=0_8
+  call system_clock(cpu0, count_rate, count_max)
+  do jj=1,10
+  do l=1,mo_tot_num
+    do k=1,mo_tot_num
+      do j=1,mo_tot_num
+        do i=1,mo_tot_num
+          ii += 1
+          call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1 - cpu0)/count_rate
+  print *, 'loop ijkl : ', cpu/dble(ii)
+
+  ii=0
+  call system_clock(cpu0, count_rate, count_max)
+  do jj=1,10
+  do l=1,mo_tot_num
+    do j=1,mo_tot_num
+      do k=1,mo_tot_num
+        do i=1,mo_tot_num
+          ii += 1
+          call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1 - cpu0)/count_rate
+  print *, 'loop ikjl : ', cpu/dble(ii)
+
+  ii=0
+  call system_clock(cpu0, count_rate, count_max)
+  do jj=1,10
+  do k=1,mo_tot_num
+    do l=1,mo_tot_num
+      do j=1,mo_tot_num
+        do i=1,mo_tot_num
+          ii += 1
+          call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1 - cpu0)/count_rate
+  print *, 'loop ijlk : ', cpu/dble(ii)
+
+  ii=0
+  call system_clock(cpu0, count_rate, count_max)
+  do jj=1,10
+  do i=1,mo_tot_num
+    do j=1,mo_tot_num
+      do k=1,mo_tot_num
+        do l=1,mo_tot_num
+          ii += 1
+          call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1 - cpu0)/count_rate
+  print *, 'loop lkji : ', cpu/dble(ii)
+
+  ii=0
+  call system_clock(cpu0, count_rate, count_max)
+  do jj=1,10
+  do j=1,mo_tot_num
+    do i=1,mo_tot_num
+      do k=1,mo_tot_num
+        do l=1,mo_tot_num
+          ii += 1
+          call get_mo_bielec_integral(i,j,k,l,mo_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  enddo
+  call system_clock(cpu1, count_rate, count_max)
+  cpu = (cpu1 - cpu0)/count_rate
+  print *, 'loop lkij : ', cpu/dble(ii)
+
+end