From 0416b296b1fb514e0964c9324febe458946661bc Mon Sep 17 00:00:00 2001 From: Adrian Hurtado Date: Fri, 8 Sep 2023 07:44:41 -0400 Subject: [PATCH] negate XA now that i'm not reorienting the molecule --- src/apps/molresponse/FrequencyResponse.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index 45f6d894b02..2e552e9f90a 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -598,7 +598,7 @@ Tensor 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