From 39f5026031d336d11d1281a49b29b2179226a39b Mon Sep 17 00:00:00 2001 From: Adrian Hurtado Date: Wed, 25 Oct 2023 20:56:55 -0400 Subject: [PATCH] some print statements --- src/apps/molresponse/ResponseBase.cpp | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp index 106adf06813..d00944c10a6 100644 --- a/src/apps/molresponse/ResponseBase.cpp +++ b/src/apps/molresponse/ResponseBase.cpp @@ -1198,6 +1198,8 @@ auto ResponseBase::kain_x_space_update(World &world, const X_space &chi, const X auto temp = kain_x_space[i].update(x_vectors[i], x_residuals[i]); std::copy(temp.begin(), temp.begin() + n, kain_update.x[i].begin()); std::copy(temp.begin() + n, temp.end(), kain_update.y[i].begin()); + }else{ + if (world.rank() == 0) print("skipping update for state: ", i, " residual norm: ", residual_norms(i)); } }; } else { @@ -1208,6 +1210,8 @@ auto ResponseBase::kain_x_space_update(World &world, const X_space &chi, const X for (const auto &i: Chi.active) { if (residual_norms(i) > max_rotation) { kain_update.x[i] = kain_x_space[i].update(chi.x[i], residual_chi.x[i]); + } else { + if (world.rank() == 0) print("skipping update for state: ", i, " residual norm: ", residual_norms(i)); } } }