diff --git a/source/module_io/read_input_item_exx_dftu.cpp b/source/module_io/read_input_item_exx_dftu.cpp index 98c7824390..87a8edc480 100644 --- a/source/module_io/read_input_item_exx_dftu.cpp +++ b/source/module_io/read_input_item_exx_dftu.cpp @@ -88,7 +88,7 @@ void ReadInput::item_exx() read_sync_string(input.exx_real_number); item.reset_value = [](const Input_Item& item, Parameter& para) { if (para.input.exx_real_number == "default") - { + { // to run through here, the default value of para.input.exx_real_number should be "default" if (para.input.gamma_only) { para.input.exx_real_number = "1"; @@ -181,7 +181,7 @@ void ReadInput::item_exx() read_sync_string(input.exx_ccp_rmesh_times); item.reset_value = [](const Input_Item& item, Parameter& para) { if (para.input.exx_ccp_rmesh_times == "default") - { + { // to run through here, the default value of para.input.exx_ccp_rmesh_times should be "default" std::string& dft_functional = para.input.dft_functional; std::string dft_functional_lower = dft_functional; std::transform(dft_functional.begin(), dft_functional.end(), dft_functional_lower.begin(), tolower); diff --git a/source/module_parameter/input_parameter.h b/source/module_parameter/input_parameter.h index f870dd7ba0..cdee21ce49 100644 --- a/source/module_parameter/input_parameter.h +++ b/source/module_parameter/input_parameter.h @@ -470,7 +470,7 @@ struct Input_para double exx_mixing_beta = 1.0; ///< mixing_beta for outer-loop when exx_separate_loop=1 double exx_lambda = 0.3; ///< used to compensate for divergence points at G=0 in the ///< evaluation of Fock exchange using lcao_in_pw method - std::string exx_real_number = "0"; ///< exx calculated in real or complex + std::string exx_real_number = "default"; ///< exx calculated in real or complex double exx_pca_threshold = 0.0001; ///< threshold to screen on-site ABFs in exx double exx_c_threshold = 0.0001; ///< threshold to screen C matrix in exx double exx_v_threshold = 0.1; ///< threshold to screen C matrix in exx @@ -485,7 +485,7 @@ struct Input_para ///< inequality double exx_cauchy_stress_threshold = 1e-07; ///< threshold to screen exx stress using Cauchy-Schwartz ///< inequality - std::string exx_ccp_rmesh_times = "1"; ///< how many times larger the radial mesh required for + std::string exx_ccp_rmesh_times = "default"; ///< how many times larger the radial mesh required for ///< calculating Columb potential is to that of atomic orbitals std::string exx_distribute_type = "htime"; ///< distribute type (assuming default as no specific value ///< provided)