Merge pull request #516 from ValeevGroup/fix-ext-intface-symmetrization

Krzmbrzl · web-flow · commit d12f47bdd8ac · 2026-05-13T15:23:49.000+02:00
Make result symmetrization also apply an implicit normalization factor
diff --git a/utilities/external-interface/utils.cpp b/utilities/external-interface/utils.cpp
@@ -193,7 +193,8 @@ sequant::ExprPtr generateResultSymmetrization(
       symKet.push_back(externals.ket[(i + j) % externals.ket.size()]);
     }
 
-    symmetrization += ex<Tensor>(precursorName, bra(std::move(symBra)),
+    symmetrization += rational(1, externals.bra.size()) *
+                      ex<Tensor>(precursorName, bra(std::move(symBra)),
                                  ket(std::move(symKet)), aux(externals.aux));
   }
 

Original file line number	Diff line number	Diff line change
`@@ -193,7 +193,8 @@ sequant::ExprPtr generateResultSymmetrization(`
`193`	`193`	`symKet.push_back(externals.ket[(i + j) % externals.ket.size()]);`
`194`	`194`	`}`
`195`	`195`
`196`		`- symmetrization += ex<Tensor>(precursorName, bra(std::move(symBra)),`
	`196`	`+ symmetrization += rational(1, externals.bra.size()) *`
	`197`	`+ ex<Tensor>(precursorName, bra(std::move(symBra)),`
`197`	`198`	`ket(std::move(symKet)), aux(externals.aux));`
`198`	`199`	`}`
`199`	`200`