negate XA now that i'm not reorienting the molecule

ahurta92 · Jul 1, 2024 · b7bbf66 · b7bbf66
1 parent 20e6632
commit b7bbf66
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -599,7 +599,7 @@ 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