diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 65ff27dbc1..d9f0454fb6 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -306,7 +306,7 @@ void Input_Conv::Convert() tolower); GlobalC::restart.folder = PARAM.globalv.global_readin_dir + "restart/"; ModuleBase::GlobalFunc::MAKE_DIR(GlobalC::restart.folder); - if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" + if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "b3lyp" || dft_functional_lower == "hse" || dft_functional_lower == "opt_orb" || dft_functional_lower == "scan0") { @@ -332,7 +332,7 @@ void Input_Conv::Convert() dft_functional_lower.begin(), tolower); GlobalC::restart.folder = PARAM.globalv.global_readin_dir + "restart/"; - if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" + if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "b3lyp" || dft_functional_lower == "hse" || dft_functional_lower == "opt_orb" || dft_functional_lower == "scan0") { @@ -362,7 +362,8 @@ void Input_Conv::Convert() PARAM.inp.dft_functional.end(), dft_functional_lower.begin(), tolower); - if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "scan0") + if (dft_functional_lower == "hf" || dft_functional_lower == "pbe0" || dft_functional_lower == "scan0" + || dft_functional_lower == "b3lyp") { GlobalC::exx_info.info_global.cal_exx = true; GlobalC::exx_info.info_global.ccp_type diff --git a/source/module_io/read_input_item_exx_dftu.cpp b/source/module_io/read_input_item_exx_dftu.cpp index dc7c6a6025..accbf067c9 100644 --- a/source/module_io/read_input_item_exx_dftu.cpp +++ b/source/module_io/read_input_item_exx_dftu.cpp @@ -26,6 +26,10 @@ void ReadInput::item_exx() { para.input.exx_hybrid_alpha = "0.25"; } + else if (dft_functional_lower == "b3lyp") + { + para.input.exx_hybrid_alpha = "0.20"; + } // added by jghan 2024-07-06 else if (dft_functional_lower == "muller" || dft_functional_lower == "power" || dft_functional_lower == "wp22" || dft_functional_lower == "cwp22")