From 3fb91bbb7678062dd51fff25ef1e063559501b7f Mon Sep 17 00:00:00 2001 From: Adrian Hurtado Date: Fri, 20 Oct 2023 13:09:40 -0400 Subject: [PATCH] Tighten thresh --- src/apps/molresponse/testing/runners.hpp | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/src/apps/molresponse/testing/runners.hpp b/src/apps/molresponse/testing/runners.hpp index 2c9cf29baf9..26993e4adfd 100644 --- a/src/apps/molresponse/testing/runners.hpp +++ b/src/apps/molresponse/testing/runners.hpp @@ -366,7 +366,7 @@ void runMOLDFT(World &world, const moldftSchema &moldftSchema, bool try_run, boo param1.set_user_defined_value>("protocol", {1e-4, 1e-6}); param1.set_user_defined_value("dconv", 1e-4); } else if (precision == "high") { - param1.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-7}); + param1.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-8}); param1.set_user_defined_value("dconv", 1e-6); } else { param1.set_user_defined_value>("protocol", {1e-8}); @@ -471,7 +471,7 @@ void set_excited_parameters(World &world, ResponseParameters &r_params, const st if (world.rank() == 0) { if (precision == "high") { - r_params.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-7}); + r_params.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-8}); r_params.set_user_defined_value("dconv", 1e-6); } else if (precision == "low") { r_params.set_user_defined_value>("protocol", {1e-4, 1e-6}); @@ -522,7 +522,7 @@ void setHyperpolarizabilityParameters(World &world, ResponseParameters &r_params // r_params.set_user_defined_value("property", property); if (precision == "high") { - r_params.set_user_defined_value>("protocol", {1e-7}); + r_params.set_user_defined_value>("protocol", {1e-8}); r_params.set_user_defined_value("dconv", 1e-6); } else if (precision == "low") { r_params.set_user_defined_value>("protocol", {1e-6}); @@ -544,7 +544,7 @@ void set_frequency_response_parameters(World &world, ResponseParameters &r_param const std::string &xc, const double &frequency, const std::string &precision) { if (world.rank() == 0) { if (precision == "high") { - r_params.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-7}); + r_params.set_user_defined_value>("protocol", {1e-4, 1e-6, 1e-8}); r_params.set_user_defined_value("dconv", 1e-6); } else if (precision == "low") { r_params.set_user_defined_value>("protocol", {1e-4, 1e-6});