negate XA now that i'm not reorienting the molecule

m-a-d-n-e-s-s · Sep 8, 2023 · 0416b29 · 0416b29
1 parent f7fab3f
commit 0416b29
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -598,7 +598,7 @@ Tensor<double> QuadraticResponse::compute_beta(World &world) {
     auto apply_projector = [&](auto &xi) { return projector(xi); };
 
     auto perturbation_A = generator(world, *this);
-    auto XA = -1.0 * x_data[0].first.copy();
+    auto XA = 1.0 * x_data[0].first.copy();
 
     // first step to compute beta is to construct the X_space representations of the virt/virt and occ/occ blocks of gamma