diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp index ce2a0e5adfe..18c56662b40 100644 --- a/src/apps/molresponse/FrequencyResponse.cpp +++ b/src/apps/molresponse/FrequencyResponse.cpp @@ -280,7 +280,7 @@ auto FrequencyResponse::update_response(World &world, X_space &chi, XCOperator= 0 && iteration < r_params.maxsub() + 2) {// & (iteration % 3 == 0)) { + if (iteration >= 0 && iteration < r_params.maxsub()) {// & (iteration % 3 == 0)) { new_chi = kain_x_space_update(world, chi, new_res, kain_x_space); } inner_to_json(world, "x_update", response_context.inner(new_chi, new_chi), iter_function_data); diff --git a/src/apps/molresponse/testing/runners.hpp b/src/apps/molresponse/testing/runners.hpp index 0e98c1f92b0..0ff9d8ab30c 100644 --- a/src/apps/molresponse/testing/runners.hpp +++ b/src/apps/molresponse/testing/runners.hpp @@ -555,7 +555,7 @@ void set_frequency_response_parameters(World &world, ResponseParameters &r_param } //r_params.set_user_defined_value("archive", std::string("../restartdata")); r_params.set_user_defined_value("maxiter", size_t(35)); - r_params.set_user_defined_value("maxsub", size_t(10)); + r_params.set_user_defined_value("maxsub", size_t(5)); r_params.set_user_defined_value("kain", true); r_params.set_user_defined_value("omega", frequency); r_params.set_user_defined_value("first_order", true);