Prefetching in map_integrals

src/Integrals_Bielec/map_integrals.irp.f

@@ -371,13 +371,16 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
   ! i, j for k,l fixed.
   END_DOC
   integer, intent(in)            :: k,l, sze
-  logical, intent(out)           :: out_array(sze,sze)
+  double precision, intent(out)  :: out_array(sze,sze)
   type(map_type), intent(inout)  :: map
   integer                        :: i,j,kk,ll,m
   integer(key_kind),allocatable  :: hash(:)
   integer  ,allocatable          :: pairs(:,:), iorder(:)
+  real(integral_kind), allocatable :: tmp_val(:)
+
   PROVIDE mo_bielec_integrals_in_map
-  allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze))
+  allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), &
+  tmp_val(sze*sze))
   
   kk=0
   out_array = 0.d0
@@ -401,16 +404,16 @@ subroutine get_mo_bielec_integrals_ij(k,l,sze,out_array,map)
     call i2radix_sort(hash,iorder,kk,-1)
   endif
 
-  call map_exists_many(mo_integrals_map, hash, kk)
+  call map_get_many(mo_integrals_map, hash, tmp_val, kk)
 
   do ll=1,kk
     m = iorder(ll)
     i=pairs(1,m)
     j=pairs(2,m)
-    out_array(i,j) = (hash(ll) /= 0_8)
+    out_array(i,j) = tmp_val(ll)
   enddo  
 
-  deallocate(pairs,hash,iorder)
+  deallocate(pairs,hash,iorder,tmp_val)
 end
 
 integer*8 function get_mo_map_size()

src/Utils/map_module.f90

@@ -496,13 +496,16 @@ subroutine cache_map_get_interval(map, key, value, ibegin, iend, idx)
   integer(cache_map_size_kind), intent(in) :: ibegin, iend
   real(integral_kind), intent(out) :: value
   integer(cache_map_size_kind), intent(inout) :: idx
+  double precision, pointer :: v(:)
+  integer :: i
   
-  call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend)
-  if (idx > 0) then
-    value = map%value(idx)
-  else
-    value = 0._integral_kind
-  endif
+!  call search_key_big_interval(key,map%key, map%n_elements, idx, ibegin, iend)
+  call search_key_value_big_interval(key, value, map%key, map%value, map%n_elements, idx, ibegin, iend)
+!  if (idx > 0) then
+!    value = v(idx)
+!  else
+!    value = 0._integral_kind
+!  endif
 end
 
 
@@ -612,7 +615,7 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
     
     istep = ishft(iend-ibegin,-1)
     idx = ibegin + istep
-    do while (istep > 32)
+    do while (istep > 16)
       idx = ibegin + istep
       if (cache_key < X(idx)) then
         iend = idx
@@ -649,8 +652,8 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
       endif
     enddo
     idx = ibegin
-    if (min(iend_in,sze) > ibegin+64) then
-      iend = ibegin+64
+    if (min(iend_in,sze) > ibegin+16) then
+      iend = ibegin+16
       !DIR$ VECTOR ALIGNED
       do while (cache_key > X(idx))
         idx = idx+1
@@ -693,6 +696,126 @@ subroutine search_key_big_interval(key,X,sze,idx,ibegin_in,iend_in)
   
 end
 
+subroutine search_key_value_big_interval(key,value,X,Y,sze,idx,ibegin_in,iend_in)
+  use map_module
+  implicit none
+  integer(cache_map_size_kind), intent(in) :: sze
+  integer(key_kind)           , intent(in) :: key
+  real(integral_kind)         , intent(out) :: value
+  integer(cache_key_kind)     , intent(in) :: X(sze)
+  real(integral_kind)         , intent(in) :: Y(sze)
+  integer(cache_map_size_kind), intent(in) :: ibegin_in, iend_in
+  integer(cache_map_size_kind), intent(out) :: idx
+  
+  integer(cache_map_size_kind)   :: istep, ibegin, iend, i
+  integer(cache_key_kind)        :: cache_key
+  
+  if (sze /= 0) then
+    continue
+  else
+    idx = -1
+    value = 0.d0
+    return
+  endif
+  cache_key = iand(key,map_mask)
+  ibegin = min(ibegin_in,sze)
+  iend   = min(iend_in,sze)
+  if ((cache_key > X(ibegin)) .and. (cache_key < X(iend))) then
+    
+    istep = ishft(iend-ibegin,-1)
+    idx = ibegin + istep
+    do while (istep > 16)
+      idx = ibegin + istep
+      if (cache_key < X(idx)) then
+        iend = idx
+        istep = ishft(idx-ibegin,-1)
+        idx = ibegin + istep
+        if (cache_key < X(idx)) then
+          iend = idx
+          istep = ishft(idx-ibegin,-1)
+          cycle
+        else if (cache_key > X(idx)) then
+          ibegin = idx
+          istep = ishft(iend-idx,-1)
+          cycle
+        else
+          value = Y(idx)
+          return
+        endif
+      else if (cache_key > X(idx)) then
+        ibegin = idx
+        istep = ishft(iend-idx,-1)
+        idx = idx + istep
+        if (cache_key < X(idx)) then
+          iend = idx
+          istep = ishft(idx-ibegin,-1)
+          cycle
+        else if (cache_key > X(idx)) then
+          ibegin = idx
+          istep = ishft(iend-idx,-1)
+          cycle
+        else
+          value = Y(idx)
+          return
+        endif
+      else
+        value = Y(idx)
+        return
+      endif
+    enddo
+    idx = ibegin
+    value = Y(idx)
+    if (min(iend_in,sze) > ibegin+16) then
+      iend = ibegin+16
+      !DIR$ VECTOR ALIGNED
+      do while (cache_key > X(idx))
+        idx = idx+1
+        value = Y(idx)
+      end do
+    else
+      !DIR$ VECTOR ALIGNED
+      do while (cache_key > X(idx))
+        idx = idx+1
+        value = Y(idx)
+        if (idx /= iend) then
+          cycle
+        else
+          exit
+        endif
+      end do
+    endif
+    if (cache_key /= X(idx)) then
+      idx = 1-idx
+      value = 0.d0
+    endif
+    return
+    
+  else
+    
+    if (cache_key < X(ibegin)) then
+      idx = -ibegin
+      value = 0.d0
+      return
+    endif
+    if (cache_key > X(iend)) then
+      idx = -iend
+      value = 0.d0
+      return
+    endif
+    if (cache_key == X(ibegin)) then
+      idx = ibegin
+      value = Y(idx)
+      return
+    endif
+    if (cache_key == X(iend)) then
+      idx = iend
+      value = Y(idx)
+      return
+    endif
+  endif
+  
+end
+
 
 subroutine get_cache_map_n_elements_max(map,n_elements_max)
   use map_module