Threads now work for Huzinaga integration as well

rpmuller · Jun 13, 2021 · 6b37583 · 6b37583
1 parent c5d5a9a
commit 6b37583
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/README.md b/README.md
@@ -54,9 +54,9 @@ Results using a single thread:
 With 4 threads:
 | Basis   | size   | Huz    | HGP    | Rys   |
 | ------- | ------ | ------ | ------ | ----- |
-| sto-3G  | 16     | 1.71   | 0.021  | 0.186 |
-| 6-31G   | 30     | 6.56   | 0.135  | 0.803 |
-| cc-pVDZ | 58     | 115.4  | 1.766  | 16.314 |
+| sto-3G  | 16     | 0.814  | 0.021  | 0.186 |
+| 6-31G   | 30     | 3.723  | 0.131  | 0.803 |
+| cc-pVDZ | 58     | 62.60  | 1.727  | 16.31 |
 
 
 These results hopefully still have lots of room for speedups.
diff --git a/src/ERI.jl b/src/ERI.jl
@@ -105,7 +105,7 @@ function all_twoe_ints(bfs,ERI=coulomb)
     n = length(bfs)
     totlen = div(n*(n+1)*(n*n+n+2),8)
     ints2e = zeros(Float64,totlen)
-    for (i,j,k,l) in iiterator(n)
+    Threads.@threads for (i,j,k,l) in collect(iiterator(n))
         ints2e[iindex(i,j,k,l)] = ERI(bfs[i],bfs[j],bfs[k],bfs[l])
     end
     return ints2e