diff --git a/source/Makefile.Objects b/source/Makefile.Objects
index 430e7b05c9..f944dc5869 100644
--- a/source/Makefile.Objects
+++ b/source/Makefile.Objects
@@ -685,7 +685,9 @@ OBJS_VDW=vdw.o\
     vdwd3_parameters.o\
     vdwd2.o\
     vdwd3.o\
-    vdwd3_parameters_tab.o
+    vdwd3_parameters_tab.o\
+    vdwd3_autoset_xcparam.o\
+    vdwd3_autoset_xcname.o
 
 OBJS_DFTU=dftu.o\
       dftu_force.o\
diff --git a/source/module_base/tool_quit.cpp b/source/module_base/tool_quit.cpp
index fff9cf32ca..4b8f4f4335 100644
--- a/source/module_base/tool_quit.cpp
+++ b/source/module_base/tool_quit.cpp
@@ -4,7 +4,6 @@
 #endif
 
 #ifdef __NORMAL
-
 #else
 #include "global_variable.h"
 #include "module_parameter/parameter.h"
@@ -20,17 +19,14 @@ namespace ModuleBase
 // NAME : WARNING( write information into GlobalV::ofs_warning)
 // NAME : QUIT( exit the running program)
 // NAME : WARNING_QUIT( write information into
-// 		  GlobalV::ofs_warning , and then quit)
+//           GlobalV::ofs_warning , and then quit)
 //==========================================================
 void WARNING(const std::string &file,const std::string &description)
 {
-#ifdef __NORMAL
-
+#ifdef __NORMAL /* what is this??? */
 #else
-
     if (GlobalV::MY_RANK==0)
     {
-//		std::cout << "\n "<<file<<"  Warning : "<<description<<std::endl;
         GlobalV::ofs_warning << " " << file <<"  warning : "<< description<<std::endl;
     }
 #endif
@@ -39,69 +35,65 @@ void WARNING(const std::string &file,const std::string &description)
 
 void QUIT()
 {
-	QUIT(0);
+	/* it is quite strange to exit with code 0 by default... */
+    QUIT(0);
 }
 
-void QUIT(int ret)
+void QUIT(const int ret)
 {
-
-#ifdef __NORMAL
-
+#ifdef __NORMAL /* what is this??? */
 #else
     ModuleBase::timer::finish(GlobalV::ofs_running , !GlobalV::MY_RANK);
-
     ModuleBase::Global_File::close_all_log(GlobalV::MY_RANK);
-
     std::cout<<" See output information in : "<<PARAM.globalv.global_out_dir<<std::endl;
 #endif
-
+#ifdef __MPI /* if it is MPI run, finalize first, then exit */
+	MPI_Finalize();
+#endif
     exit(ret);
 }
 
-
-void WARNING_QUIT(const std::string &file,const std::string &description)
+void WARNING_QUIT(const std::string &file, const std::string &description)
 {
-	WARNING_QUIT(file, description, 0);
+    WARNING_QUIT(file, description, 0); 
+	/* really? we return with 0? it is something like "we exit the program normally" */
 }
 
-void WARNING_QUIT(const std::string &file,const std::string &description,int ret)
+void WARNING_QUIT(const std::string &file, const std::string &description, int ret)
 {
-#ifdef __NORMAL
-
-	std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-	std::cout << "                         NOTICE                           " << std::endl;
-	std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-
+#ifdef __NORMAL /* what is this??? */
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    std::cout << "                         NOTICE                           " << std::endl;
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
 #else
-		std::cout << " " << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		std::cout << "                         NOTICE                           " << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		std::cout << " " << std::endl;
-		std::cout << " " << description << std::endl;
-		std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-		std::cout << " " << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		std::cout << "                         NOTICE                           " << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-
-
-	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-	GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-	GlobalV::ofs_running << std::endl;
-	GlobalV::ofs_running << " " << description << std::endl;
-	GlobalV::ofs_running << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-	GlobalV::ofs_running << std::endl;
-	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-	GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
-	GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-
-	WARNING(file,description);
+    std::cout << " " << std::endl;
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    std::cout << "                         NOTICE                           " << std::endl;
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    std::cout << " " << std::endl;
+    std::cout << " " << description << std::endl;
+    std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
+    std::cout << " " << std::endl;
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    std::cout << "                         NOTICE                           " << std::endl;
+    std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+
+
+    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
+    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    GlobalV::ofs_running << std::endl;
+    GlobalV::ofs_running << " " << description << std::endl;
+    GlobalV::ofs_running << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
+    GlobalV::ofs_running << std::endl;
+    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+    GlobalV::ofs_running << "                         NOTICE                           " << std::endl;
+    GlobalV::ofs_running << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+
+    WARNING(file,description);
     GlobalV::ofs_running<<" Check in file : "<<PARAM.globalv.global_out_dir<<"warning.log"<<std::endl;
 
 #endif
-
     QUIT(ret);
 }
 
@@ -112,34 +104,34 @@ void CHECK_WARNING_QUIT(const bool error_in, const std::string &file,const std::
 #ifdef __NORMAL
 // only for UT, do nothing here
 #else
-	if(error_in)
-	{
-		//All cores will print inforamtion
-		std::cout.clear();
-		if(!GlobalV::ofs_running.is_open())
-		{
-			std::string logfile = PARAM.globalv.global_out_dir + "running_" + calculation + ".log";
-			GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
-		}
-		if(!GlobalV::ofs_warning.is_open())
-		{
-			std::string warningfile = PARAM.globalv.global_out_dir + "warning.log";
-			GlobalV::ofs_warning.open( warningfile.c_str(), std::ios::app );
-		}
-
-		//print error information
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		std::cout << " ERROR! " << description << std::endl;
-		std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-		std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
-		GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
-		GlobalV::ofs_warning << std::endl;
-		GlobalV::ofs_warning << " ERROR! " << file << ", core " << GlobalV::MY_RANK+1 << ": " << description << std::endl;
-		GlobalV::ofs_warning << std::endl;
-		exit(1);
-	}
+    if(error_in)
+    {
+        //All cores will print inforamtion
+        std::cout.clear();
+        if(!GlobalV::ofs_running.is_open())
+        {
+            std::string logfile = PARAM.globalv.global_out_dir + "running_" + calculation + ".log";
+            GlobalV::ofs_running.open( logfile.c_str(), std::ios::app );
+        }
+        if(!GlobalV::ofs_warning.is_open())
+        {
+            std::string warningfile = PARAM.globalv.global_out_dir + "warning.log";
+            GlobalV::ofs_warning.open( warningfile.c_str(), std::ios::app );
+        }
+
+        //print error information
+        std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+        std::cout << " ERROR! " << description << std::endl;
+        std::cout << " CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
+        std::cout << " !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!" << std::endl;
+        GlobalV::ofs_running << " ERROR! CHECK IN FILE : " << PARAM.globalv.global_out_dir << "warning.log" << std::endl;
+        GlobalV::ofs_warning << std::endl;
+        GlobalV::ofs_warning << " ERROR! " << file << ", core " << GlobalV::MY_RANK+1 << ": " << description << std::endl;
+        GlobalV::ofs_warning << std::endl;
+        exit(1);
+    }
 #endif
-	return;
+    return;
 }
 
 }
diff --git a/source/module_base/tool_quit.h b/source/module_base/tool_quit.h
index 15c3063760..4303b0a0ec 100644
--- a/source/module_base/tool_quit.h
+++ b/source/module_base/tool_quit.h
@@ -38,7 +38,7 @@ void WARNING(const std::string &file, const std::string &description);
  * @brief Close .log files and exit
  *
  */
-[[noreturn]] void QUIT(int ret);
+[[noreturn]] void QUIT(const int ret);
 
 /**
  * @brief Combine the functions of WARNING and QUIT
diff --git a/source/module_hamilt_general/module_vdw/CMakeLists.txt b/source/module_hamilt_general/module_vdw/CMakeLists.txt
index 784cd5772e..106a524956 100644
--- a/source/module_hamilt_general/module_vdw/CMakeLists.txt
+++ b/source/module_hamilt_general/module_vdw/CMakeLists.txt
@@ -4,6 +4,8 @@ add_library(
         vdwd2_parameters.cpp
         vdwd3_parameters_tab.cpp
         vdwd3_parameters.cpp
+        vdwd3_autoset_xcname.cpp
+        vdwd3_autoset_xcparam.cpp
         vdwd2.cpp
         vdwd3.cpp
         vdw.cpp
diff --git a/source/module_hamilt_general/module_vdw/dftd3_xc_name.h b/source/module_hamilt_general/module_vdw/dftd3_xc_name.h
deleted file mode 100644
index f2f1280bc8..0000000000
--- a/source/module_hamilt_general/module_vdw/dftd3_xc_name.h
+++ /dev/null
@@ -1,610 +0,0 @@
-#ifndef DFTD3_XC_NAME_H
-#define DFTD3_XC_NAME_H
-/**
- * Intro
- * -----
- * This file stores the mapping from LibXC xcname to the "conventional"
- * 
- * XCNotSupportedError
- * -------------------
- * GGA_X_REVSSB_D
- * GGA_X_SSB_D
- * 
- * in J. Chem. Phys. 131, 094103 2009, a simplified version of PBC (the
- * correlation part of PBE XC) is used as the correlation part, but libXC
- * does not directly support one named as
- * GGA_C_SPBEC.
- * 
- * Certainly, those XC with dispersion correction in form of non-local
- * correlation are not supported. Such as:
- * 
- * vdw-DF family nonlocal dispersion correction included are not supported:
- * GGA_X_OPTB86B_VDW
- * GGA_X_OPTB88_VDW 
- * GGA_X_OPTPBE_VDW 
- * GGA_X_PBEK1_VDW
- * 
- * VV09, VV10 and rVV10 nonlocal correlation included are not supported:
- * GGA_XC_VV10 
- * HYB_GGA_XC_LC_VV10 
- * HYB_MGGA_XC_WB97M_V 
- * HYB_GGA_XC_WB97X_V 
- * MGGA_X_VCML 
- * MGGA_C_REVSCAN_VV10 
- * MGGA_C_SCAN_VV10 
- * MGGA_C_SCANL_VV10 
- * MGGA_XC_B97M_V 
- * MGGA_XC_VCML_RVV10
- * 
- * There is also one quite special, the wB97X-D3BJ functional uses the
- * wB97X-V functionals excluding the VV10 part, then use its own DFT-D3(BJ)
- * parameters. This seems not recorded in simple-dftd3, so it is not supported
- * temporarily:
- * HYB_GGA_XC_WB97X_D3BJ
- * HYB_GGA_XC_WB97X_V
- */
-#include <map>
-#include <string>
-#include <cassert>
-#include "module_base/formatter.h"
-#include <iostream>
-#include <regex>
-#include "module_base/tool_quit.h"
-
-namespace DFTD3 {
-    const std::map<std::string, std::string> xcname_libxc_xc_ = {
-        {"XC_LDA_XC_TETER93", "teter93"},
-        {"XC_LDA_XC_ZLP", "zlp"},
-        {"XC_MGGA_XC_OTPSS_D", "otpss_d"}, // DFT-D2
-        {"XC_GGA_XC_OPBE_D", "opbe_d"}, // DFT-D2
-        {"XC_GGA_XC_OPWLYP_D", "opwlyp_d"}, // DFT-D2
-        {"XC_GGA_XC_OBLYP_D", "oblyp_d"}, // DFT-D2
-        {"XC_GGA_XC_HCTH_407P", "hcth_407p"},
-        {"XC_GGA_XC_HCTH_P76", "hcth_p76"},
-        {"XC_GGA_XC_HCTH_P14", "hcth_p14"},
-        {"XC_GGA_XC_B97_GGA1", "b97_gga1"},
-        {"XC_GGA_XC_KT2", "kt2"},
-        {"XC_GGA_XC_TH1", "th1"},
-        {"XC_GGA_XC_TH2", "th2"},
-        {"XC_GGA_XC_TH3", "th3"},
-        {"XC_GGA_XC_TH4", "th4"},
-        {"XC_GGA_XC_HCTH_93", "hcth_93"},
-        {"XC_GGA_XC_HCTH_120", "hcth_120"},
-        {"XC_GGA_XC_HCTH_147", "hcth_147"},
-        {"XC_GGA_XC_HCTH_407", "hcth_407"},
-        {"XC_GGA_XC_EDF1", "edf1"},
-        {"XC_GGA_XC_XLYP", "xlyp"},
-        {"XC_GGA_XC_KT1", "kt1"},
-        {"XC_GGA_XC_B97_D", "b97_d"}, // DFT-D2?
-        {"XC_GGA_XC_PBE1W", "pbe1w"},
-        {"XC_GGA_XC_MPWLYP1W", "mpwlyp1w"},
-        {"XC_GGA_XC_PBELYP1W", "pbelyp1w"},
-        {"XC_HYB_LDA_XC_LDA0", "lda0"},
-        {"XC_HYB_LDA_XC_CAM_LDA0", "cam_lda0"},
-        {"XC_GGA_XC_NCAP", "ncap"},
-        {"XC_GGA_XC_MOHLYP", "mohlyp"},
-        {"XC_GGA_XC_MOHLYP2", "mohlyp2"},
-        {"XC_GGA_XC_TH_FL", "th_fl"},
-        {"XC_GGA_XC_TH_FC", "th_fc"},
-        {"XC_GGA_XC_TH_FCFO", "th_fcfo"},
-        {"XC_GGA_XC_TH_FCO", "th_fco"},
-        {"XC_MGGA_XC_CC06", "cc06"},
-        {"XC_MGGA_XC_TPSSLYP1W", "tpsslyp1w"},
-        {"XC_MGGA_XC_B97M_V", "b97m_v"},
-        {"XC_GGA_XC_VV10", "vv10"},
-        {"XC_LDA_XC_KSDT", "ksdt"},
-        {"XC_HYB_GGA_XC_B97_1P", "b97_1p"},
-        {"XC_HYB_GGA_XC_PBE_MOL0", "pbe_mol0"},
-        {"XC_HYB_GGA_XC_PBE_SOL0", "pbe_sol0"},
-        {"XC_HYB_GGA_XC_PBEB0", "pbeb0"},
-        {"XC_HYB_GGA_XC_PBE_MOLB0", "pbe_molb0"},
-        {"XC_GGA_XC_BEEFVDW", "beefvdw"},
-        {"XC_MGGA_XC_HLE17", "hle17"},
-        {"XC_HYB_GGA_XC_PBE50", "pbe50"},
-        {"XC_HYB_GGA_XC_HFLYP", "hflyp"},
-        {"XC_HYB_GGA_XC_B3P86_NWCHEM", "b3p86_nwchem"},
-        {"XC_LDA_XC_CORRKSDT", "corrksdt"},
-        {"XC_HYB_GGA_XC_RELPBE0", "relpbe0"},
-        {"XC_GGA_XC_B97_3C", "b97_3c"},
-        {"XC_HYB_MGGA_XC_BR3P86", "br3p86"},
-        {"XC_HYB_GGA_XC_CASE21", "case21"},
-        {"XC_HYB_GGA_XC_PBE_2X", "pbe_2x"},
-        {"XC_HYB_GGA_XC_PBE38", "pbe38"},
-        {"XC_HYB_GGA_XC_B3LYP3", "b3lyp3"},
-        {"XC_HYB_GGA_XC_CAM_O3LYP", "cam_o3lyp"},
-        {"XC_HYB_MGGA_XC_TPSS0", "tpss0"},
-        {"XC_HYB_MGGA_XC_B94_HYB", "b94_hyb"},
-        {"XC_HYB_GGA_XC_WB97X_D3", "wb97x_d3"}, // DFT-D3(0)
-        {"XC_HYB_GGA_XC_LC_BLYP", "lc_blyp"},
-        {"XC_HYB_GGA_XC_B3PW91", "b3pw91"},
-        {"XC_HYB_GGA_XC_B3LYP", "b3lyp"},
-        {"XC_HYB_GGA_XC_B3P86", "b3p86"},
-        {"XC_HYB_GGA_XC_O3LYP", "o3lyp"},
-        {"XC_HYB_GGA_XC_MPW1K", "mpw1k"},
-        {"XC_HYB_GGA_XC_PBEH", "pbeh"},
-        {"XC_HYB_GGA_XC_B97", "b97"},
-        {"XC_HYB_GGA_XC_B97_1", "b97_1"},
-        {"XC_HYB_GGA_XC_APF", "apf"},
-        {"XC_HYB_GGA_XC_B97_2", "b97_2"},
-        {"XC_HYB_GGA_XC_X3LYP", "x3lyp"},
-        {"XC_HYB_GGA_XC_B1WC", "b1wc"},
-        {"XC_HYB_GGA_XC_B97_K", "b97_k"},
-        {"XC_HYB_GGA_XC_B97_3", "b97_3"},
-        {"XC_HYB_GGA_XC_MPW3PW", "mpw3pw"},
-        {"XC_HYB_GGA_XC_B1LYP", "b1lyp"},
-        {"XC_HYB_GGA_XC_B1PW91", "b1pw91"},
-        {"XC_HYB_GGA_XC_MPW1PW", "mpw1pw"},
-        {"XC_HYB_GGA_XC_MPW3LYP", "mpw3lyp"},
-        {"XC_HYB_GGA_XC_SB98_1A", "sb98_1a"},
-        {"XC_HYB_GGA_XC_SB98_1B", "sb98_1b"},
-        {"XC_HYB_GGA_XC_SB98_1C", "sb98_1c"},
-        {"XC_HYB_GGA_XC_SB98_2A", "sb98_2a"},
-        {"XC_HYB_GGA_XC_SB98_2B", "sb98_2b"},
-        {"XC_HYB_GGA_XC_SB98_2C", "sb98_2c"},
-        {"XC_HYB_GGA_XC_HSE03", "hse03"},
-        {"XC_HYB_GGA_XC_HSE06", "hse06"},
-        {"XC_HYB_GGA_XC_HJS_PBE", "hjs_pbe"},
-        {"XC_HYB_GGA_XC_HJS_PBE_SOL", "hjs_pbe_sol"},
-        {"XC_HYB_GGA_XC_HJS_B88", "hjs_b88"},
-        {"XC_HYB_GGA_XC_HJS_B97X", "hjs_b97x"},
-        {"XC_HYB_GGA_XC_CAM_B3LYP", "cam_b3lyp"},
-        {"XC_HYB_GGA_XC_TUNED_CAM_B3LYP", "tuned_cam_b3lyp"},
-        {"XC_HYB_GGA_XC_BHANDH", "bhandh"},
-        {"XC_HYB_GGA_XC_BHANDHLYP", "bhandhlyp"},
-        {"XC_HYB_GGA_XC_MB3LYP_RC04", "mb3lyp_rc04"},
-        {"XC_HYB_MGGA_XC_B88B95", "b88b95"},
-        {"XC_HYB_MGGA_XC_B86B95", "b86b95"},
-        {"XC_HYB_MGGA_XC_PW86B95", "pw86b95"},
-        {"XC_HYB_MGGA_XC_BB1K", "bb1k"},
-        {"XC_HYB_MGGA_XC_MPW1B95", "mpw1b95"},
-        {"XC_HYB_MGGA_XC_MPWB1K", "mpwb1k"},
-        {"XC_HYB_MGGA_XC_X1B95", "x1b95"},
-        {"XC_HYB_MGGA_XC_XB1K", "xb1k"},
-        {"XC_HYB_MGGA_XC_PW6B95", "pw6b95"},
-        {"XC_HYB_MGGA_XC_PWB6K", "pwb6k"},
-        {"XC_HYB_GGA_XC_MPWLYP1M", "mpwlyp1m"},
-        {"XC_HYB_GGA_XC_REVB3LYP", "revb3lyp"},
-        {"XC_HYB_GGA_XC_CAMY_BLYP", "camy_blyp"},
-        {"XC_HYB_GGA_XC_PBE0_13", "pbe0_13"},
-        {"XC_HYB_MGGA_XC_TPSSH", "tpssh"},
-        {"XC_HYB_MGGA_XC_REVTPSSH", "revtpssh"},
-        {"XC_HYB_GGA_XC_B3LYPS", "b3lyps"},
-        {"XC_HYB_GGA_XC_QTP17", "qtp17"},
-        {"XC_HYB_GGA_XC_B3LYP_MCM1", "b3lyp_mcm1"},
-        {"XC_HYB_GGA_XC_B3LYP_MCM2", "b3lyp_mcm2"},
-        {"XC_HYB_GGA_XC_WB97", "wb97"},
-        {"XC_HYB_GGA_XC_WB97X", "wb97x"},
-        {"XC_HYB_GGA_XC_LRC_WPBEH", "lrc_wpbeh"},
-        {"XC_HYB_GGA_XC_WB97X_V", "wb97x_v"},
-        {"XC_HYB_GGA_XC_LCY_PBE", "lcy_pbe"},
-        {"XC_HYB_GGA_XC_LCY_BLYP", "lcy_blyp"},
-        {"XC_HYB_GGA_XC_LC_VV10", "lc_vv10"},
-        {"XC_HYB_GGA_XC_CAMY_B3LYP", "camy_b3lyp"},
-        {"XC_HYB_GGA_XC_WB97X_D", "wb97x_d"}, // DFT-D2
-        {"XC_HYB_GGA_XC_HPBEINT", "hpbeint"},
-        {"XC_HYB_GGA_XC_LRC_WPBE", "lrc_wpbe"},
-        {"XC_HYB_GGA_XC_B3LYP5", "b3lyp5"},
-        {"XC_HYB_GGA_XC_EDF2", "edf2"},
-        {"XC_HYB_GGA_XC_CAP0", "cap0"},
-        {"XC_HYB_GGA_XC_LC_WPBE", "lc_wpbe"},
-        {"XC_HYB_GGA_XC_HSE12", "hse12"},
-        {"XC_HYB_GGA_XC_HSE12S", "hse12s"},
-        {"XC_HYB_GGA_XC_HSE_SOL", "hse_sol"},
-        {"XC_HYB_GGA_XC_CAM_QTP_01", "cam_qtp_01"},
-        {"XC_HYB_GGA_XC_MPW1LYP", "mpw1lyp"},
-        {"XC_HYB_GGA_XC_MPW1PBE", "mpw1pbe"},
-        {"XC_HYB_GGA_XC_KMLYP", "kmlyp"},
-        {"XC_HYB_GGA_XC_LC_WPBE_WHS", "lc_wpbe_whs"},
-        {"XC_HYB_GGA_XC_LC_WPBEH_WHS", "lc_wpbeh_whs"},
-        {"XC_HYB_GGA_XC_LC_WPBE08_WHS", "lc_wpbe08_whs"},
-        {"XC_HYB_GGA_XC_LC_WPBESOL_WHS", "lc_wpbesol_whs"},
-        {"XC_HYB_GGA_XC_CAM_QTP_00", "cam_qtp_00"},
-        {"XC_HYB_GGA_XC_CAM_QTP_02", "cam_qtp_02"},
-        {"XC_HYB_GGA_XC_LC_QTP", "lc_qtp"},
-        {"XC_HYB_GGA_XC_BLYP35", "blyp35"},
-        {"XC_HYB_MGGA_XC_WB97M_V", "wb97m_v"},
-        {"XC_LDA_XC_1D_EHWLRG_1", "1d_ehwlrg_1"},
-        {"XC_LDA_XC_1D_EHWLRG_2", "1d_ehwlrg_2"},
-        {"XC_LDA_XC_1D_EHWLRG_3", "1d_ehwlrg_3"},
-        {"XC_GGA_XC_HLE16", "hle16"},
-        {"XC_LDA_XC_LP_A", "lp_a"},
-        {"XC_LDA_XC_LP_B", "lp_b"},
-        {"XC_HYB_MGGA_XC_B0KCIS", "b0kcis"},
-        {"XC_MGGA_XC_LP90", "lp90"},
-        {"XC_HYB_MGGA_XC_MPW1KCIS", "mpw1kcis"},
-        {"XC_HYB_MGGA_XC_MPWKCIS1K", "mpwkcis1k"},
-        {"XC_HYB_MGGA_XC_PBE1KCIS", "pbe1kcis"},
-        {"XC_HYB_MGGA_XC_TPSS1KCIS", "tpss1kcis"},
-        {"XC_HYB_GGA_XC_B5050LYP", "b5050lyp"},
-        {"XC_LDA_XC_GDSMFB", "gdsmfb"},
-        {"XC_GGA_XC_KT3", "kt3"},
-        {"XC_HYB_LDA_XC_BN05", "bn05"},
-        {"XC_HYB_GGA_XC_LB07", "lb07"},
-        {"XC_HYB_MGGA_XC_B98", "b98"},
-        {"XC_LDA_XC_TIH", "tih"},
-        {"XC_HYB_GGA_XC_APBE0", "apbe0"},
-        {"XC_HYB_GGA_XC_HAPBE", "hapbe"},
-        {"XC_HYB_GGA_XC_RCAM_B3LYP", "rcam_b3lyp"},
-        {"XC_HYB_GGA_XC_WC04", "wc04"},
-        {"XC_HYB_GGA_XC_WP04", "wp04"},
-        {"XC_HYB_GGA_XC_CAMH_B3LYP", "camh_b3lyp"},
-        {"XC_HYB_GGA_XC_WHPBE0", "whpbe0"},
-        {"XC_HYB_GGA_XC_LC_BLYP_EA", "lc_blyp_ea"},
-        {"XC_HYB_GGA_XC_LC_BOP", "lc_bop"},
-        {"XC_HYB_GGA_XC_LC_PBEOP", "lc_pbeop"},
-        {"XC_HYB_GGA_XC_LC_BLYPR", "lc_blypr"},
-        {"XC_HYB_GGA_XC_MCAM_B3LYP", "mcam_b3lyp"},
-        {"XC_MGGA_XC_VCML_RVV10", "vcml_rvv10"},
-        {"XC_HYB_MGGA_XC_GAS22", "gas22"},
-        {"XC_HYB_MGGA_XC_R2SCANH", "r2scanh"},
-        {"XC_HYB_MGGA_XC_R2SCAN0", "r2scan0"},
-        {"XC_HYB_MGGA_XC_R2SCAN50", "r2scan50"},
-        {"XC_HYB_GGA_XC_CAM_PBEH", "cam_pbeh"},
-        {"XC_HYB_GGA_XC_CAMY_PBEH", "camy_pbeh"},
-        {"XC_HYB_MGGA_XC_EDMGGAH", "edmggah"},
-        {"XC_HYB_MGGA_XC_LC_TMLYP", "lc_tmlyp"},
-    };
-    const std::map<std::string, std::string> xcname_libxc_xplusc_ = {
-        {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
-        {"XC_GGA_X_HCTH_A+XC_GGA_C_HCTH_A", "hcth_a"},
-        {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
-        {"XC_GGA_X_Q2D+XC_GGA_C_Q2D", "q2d"},
-        {"XC_GGA_X_PBE_MOL+XC_GGA_C_PBE_MOL", "pbe_mol"},
-        {"XC_GGA_X_PBEINT+XC_GGA_C_PBEINT", "pbeint"},
-        {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12_sx"},
-        {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
-        {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
-        {"XC_GGA_X_B88+XC_MGGA_C_B88", "b88"},
-        {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
-        {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbe_sol"},
-        {"XC_GGA_X_AM05+XC_GGA_C_AM05", "am05"},
-        {"XC_GGA_X_XPBE+XC_GGA_C_XPBE", "xpbe"},
-        {"XC_GGA_X_RGE2+XC_GGA_C_RGE2", "rge2"},
-        {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
-        {"XC_GGA_X_APBE+XC_GGA_C_APBE", "apbe"},
-        {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
-        {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06_l"},
-        {"XC_HYB_MGGA_X_TAU_HCTH+XC_GGA_C_TAU_HCTH", "tau_hcth"},
-        {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
-        {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
-        {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11_l"},
-        {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12_l"},
-        {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12_sx"},
-        {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15_l"},
-        {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
-        {"XC_GGA_X_PBEFE+XC_GGA_C_PBEFE", "pbefe"},
-        {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
-        {"XC_HYB_MGGA_X_BMK+XC_GGA_C_BMK", "bmk"},
-        {"XC_MGGA_X_REVM06_L+XC_MGGA_C_REVM06_L", "revm06_l"},
-        {"XC_HYB_MGGA_X_M08_HX+XC_MGGA_C_M08_HX", "m08_hx"},
-        {"XC_HYB_MGGA_X_M08_SO+XC_MGGA_C_M08_SO", "m08_so"},
-        {"XC_HYB_MGGA_X_M11+XC_MGGA_C_M11", "m11"},
-        {"XC_GGA_X_CHACHIYO+XC_GGA_C_CHACHIYO", "chachiyo"},
-        {"XC_HYB_MGGA_X_REVM11+XC_MGGA_C_REVM11", "revm11"},
-        {"XC_HYB_MGGA_X_REVM06+XC_MGGA_C_REVM06", "revm06"},
-        {"XC_HYB_MGGA_X_M06_SX+XC_MGGA_C_M06_SX", "m06_sx"},
-        {"XC_GGA_X_PBE_GAUSSIAN+XC_GGA_C_PBE_GAUSSIAN", "pbe_gaussian"},
-        {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11_x"},
-        {"XC_HYB_MGGA_X_M05+XC_MGGA_C_M05", "m05"},
-        {"XC_HYB_MGGA_X_M05_2X+XC_MGGA_C_M05_2X", "m05_2x"},
-        {"XC_HYB_MGGA_X_M06_HF+XC_MGGA_C_M06_HF", "m06_hf"},
-        {"XC_HYB_MGGA_X_M06+XC_MGGA_C_M06", "m06"},
-        {"XC_HYB_MGGA_X_M06_2X+XC_MGGA_C_M06_2X", "m06_2x"},
-        {"XC_MGGA_X_RSCAN+XC_MGGA_C_RSCAN", "rscan"},
-        {"XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN", "r2scan"},
-        {"XC_GGA_X_SG4+XC_GGA_C_SG4", "sg4"},
-        {"XC_MGGA_X_TM+XC_MGGA_C_TM", "tm"},
-        {"XC_MGGA_X_REVSCAN+XC_MGGA_C_REVSCAN", "revscan"},
-        {"XC_MGGA_X_REGTPSS+XC_GGA_C_REGTPSS", "regtpss"},
-        {"XC_MGGA_X_R2SCAN01+XC_MGGA_C_R2SCAN01", "r2scan01"},
-        {"XC_MGGA_X_RPPSCAN+XC_MGGA_C_RPPSCAN", "rppscan"},
-        {"XC_MGGA_X_REVTM+XC_MGGA_C_REVTM", "revtm"},
-        {"XC_MGGA_X_SCANL+XC_MGGA_C_SCANL", "scanl"},
-        {"XC_MGGA_X_MGGAC+XC_GGA_C_MGGAC", "mggac"},
-        {"XC_MGGA_X_R2SCANL+XC_MGGA_C_R2SCANL", "r2scanl"},
-        {"XC_GGA_X_B88+XC_GGA_C_LYP", "blyp"},
-        {"XC_GGA_X_B88+XC_GGA_C_P86", "bp86"},
-        {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
-        {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
-        {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbesol"},
-        {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
-        {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
-        {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
-        {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
-        {"XC_GGA_X_SOGGA+XC_GGA_C_PBE", "sogga"},
-        {"XC_MGGA_X_BLOC+XC_MGGA_C_TPSSLOC", "bloc"},
-        {"XC_GGA_X_OPTX+XC_GGA_C_LYP", "olyp"},
-        {"XC_GGA_X_RPBE+XC_GGA_C_PBE", "rpbe"},
-        {"XC_GGA_X_B88+XC_GGA_C_PBE", "bpbe"},
-        {"XC_GGA_X_MPW91+XC_GGA_C_PW91", "mpw91"},
-        {"XC_MGGA_X_MS0+XC_GGA_C_REGTPSS", "ms0"},
-        {"XC_MGGA_X_MS1+XC_GGA_C_REGTPSS", "ms1"},
-        {"XC_MGGA_X_MS2+XC_GGA_C_REGTPSS", "ms2"},
-        {"XC_HYB_MGGA_X_MS2H+XC_GGA_C_REGTPSS", "ms2h"},
-        {"XC_MGGA_X_MVS+XC_GGA_C_REGTPSS", "mvs"},
-        {"XC_HYB_MGGA_X_MVSH+XC_GGA_C_REGTPSS", "mvsh"},
-        {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
-        {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11-x"},
-        {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
-        {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
-        {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06-l"},
-        {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11-l"},
-        {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12-l"},
-        {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15-l"},
-        {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
-        {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12-sx"},
-        {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12-sx"},
-        {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
-        {"XC_MGGA_X_MBEEF+XC_GGA_C_PBE_SOL", "mbeef"},
-        {"XC_HYB_MGGA_X_SCAN0+XC_MGGA_C_SCAN", "scan0"},
-        {"XC_GGA_X_PBE+XC_GGA_C_OP_PBE", "pbeop"},
-        {"XC_GGA_X_B88+XC_GGA_C_OP_B88", "bop"}
-    };
-
-    void _xcname_libxc_xplusc(const std::string& xcpattern, std::string& xname)
-    {
-        std::vector<std::string> xc_words = FmtCore::split(xcpattern, "+");
-        std::for_each(xc_words.begin(), xc_words.end(), [](std::string& s) {
-             s = (FmtCore::startswith(s, "XC_")? s: "XC_" + s); }); // add XC_ if not present
-        assert(xc_words.size() == 2);
-
-        std::vector<std::string> words = FmtCore::split(xc_words[0], "_");
-        const std::string key = (words[2] == "X")? 
-            xc_words[0] + "+" + xc_words[1]: xc_words[1] + "+" + xc_words[0];
-
-        if (xcname_libxc_xplusc_.find(key) != xcname_libxc_xplusc_.end()) {
-            xname = xcname_libxc_xplusc_.at(key);
-        } else {
-            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xplusc",
-                                     "XC's LibXC-notation on `" + xcpattern + "` not recognized");
-        }
-    }
-
-    void _xcname_libxc_xc(const std::string& xcpattern, std::string& xname)
-    {
-        // add XC_ if not present
-        const std::string key = FmtCore::startswith(xcpattern, "XC_")? xcpattern: "XC_" + xcpattern;
-
-        if (xcname_libxc_xc_.find(key) != xcname_libxc_xc_.end()) {
-            xname = xcname_libxc_xc_.at(key);
-        } else {
-            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xc",
-                                     "XC's LibXC-notation on `" + xcpattern + "` not recognized");
-        }
-    }
-
-    void _xcname_libxc(const std::string& xcpattern, std::string& xname)
-    {
-        if (xcpattern.find("+") != std::string::npos) {
-            _xcname_libxc_xplusc(xcpattern, xname);
-        } else {
-            _xcname_libxc_xc(xcpattern, xname);
-        }
-    }
-
-    std::string _xcname(const std::string& xcpattern)
-    {
-        std::string xcname = xcpattern;
-        const std::regex pattern("(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)");
-        // as long as there is piece in xcpattern that can match, we can search for the corresponding name
-        if (std::regex_search(xcpattern, pattern)) {
-            _xcname_libxc(xcpattern, xcname);
-        }
-        return xcname;
-    }
-}
-
-/**
-import os
-import re
-def read_xc_func_h(fn):
-    with open(fn) as f:
-        lines = f.readlines()
-    out = {}
-    for line in lines:
-        words = line.strip().split()
-        xc, xcid = words[1], int(words[2])
-        xc_annos = ' '.join(words[4:-1])
-        out[xc] = {'id': xcid, 'annos': xc_annos}
-    return out
-
-def sort_xc(xc_data):
-    '''Sort the xc functionals into x, c, xc, k functionals.
-    
-    Parameters
-    ----------
-    xc_data : dict
-        from function read_xc_func_h
-    
-    Returns
-    -------
-    dict, dict, dict, dict
-        The dictionaries of x, c, xc, k functionals, whose keys are the
-        like LDA, GGA, MGGA, HYB, HYB_LDA, HYB_GGA, HYB_MGGA, values are
-        the dictionaries of the functionals, whose keys are the conventional
-        xc name, values include approx, annos, id, full.
-    '''
-    x, c, xc, k = {}, {}, {}, {}
-    dictmap = {'X': x, 'C': c, 'XC': xc, 'K': k}
-    xcpat = r'XC_(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)'
-    for xc_name, data in xc_data.items():
-        m = re.match(xcpat, xc_name)
-        if m is None:
-            print('Warning: cannot match', xc_name)
-            continue
-        approx, type_, name = m.groups()
-        dictmap[type_][name] = {'approx': approx, 'annos': data['annos'],
-                                'id': data['id'], 'full': xc_name}
-    return x, c, xc, k
-
-def pair_xc(x, c):
-    '''
-    Pair the x and c functionals.
-    
-    Parameters
-    ----------
-    x : dict
-        The dictionary of x functionals, whose keys are the conventional
-        xc name, values include approx, annos, id, full.
-    
-    c : dict
-        the same as x
-    
-    Returns
-    -------
-    dict, dict
-        The dictionary of paired and unpaired x and c functionals, whose keys are the
-        conventional xc name, values are the dictionary of x and c functionals.
-    '''
-    paired, unpaired = {}, {}
-    for xc_name, data in x.items():
-        if xc_name in c:
-            paired[xc_name] = {'x': data, 'c': c[xc_name]}
-        else:
-            unpaired[xc_name] = data
-    return paired, unpaired
-
-def xc_to_stdmap(xc, conventional_lower=True):
-    '''print the xc in the way of c++ std::map<std::string, std::string>.
-    
-    Parameters
-    ----------
-    xc : dict
-        The dictionary of xc functionals, whose keys are the conventional
-        xc name, values include approx, annos, id, full.
-    conventional_lower : bool
-        Whether to convert the conventional name to lower case.
-    
-    Returns
-    -------
-    str
-        The string of c++ code, std::map<std::string, std::string> mapping
-        the full name of xc to its conventional name.
-    '''
-    out = 'const std::map<std::string, std::string> xcname_libxc_xc_ = {\n'
-    for name, data in xc.items():
-        name = name.lower() if conventional_lower else name
-        out += '    {"%s", "%s"},\n' % (data['full'], name)
-    out += '};\n'
-    return out
-    
-def paired_xc_to_stdmap(pairs, conventional_lower=True):
-    '''print the xc in the way of c++ std::map<std::string, std::string>.
-    
-    Parameters
-    ----------
-    pairs : dict
-        The dictionary of xc functionals, whose keys are the conventional
-        xc name, values include approx, annos, id, full.
-    conventional_lower : bool
-        Whether to convert the conventional name to lower case.
-    
-    Returns
-    -------
-    str
-        The string of c++ code, std::map<std::string, std::string> mapping
-        the full name of xc to its conventional name.
-    '''
-    out = 'const std::map<std::string, std::string> xcname_libxc_xplusc_ = {\n'
-    for name, data in pairs.items():
-        name = name.lower() if conventional_lower else name
-        plus = f'{data["x"]["full"]}+{data["c"]["full"]}'
-        out += '    {"%s", "%s"},\n' % (plus, name)
-        # sulp = f'{data["c"]["full"]}+{data["x"]["full"]}'
-        # out += '    {"%s", "%s"},\n' % (sulp, name)
-    out += '};\n'
-    return out
-
-def special_x_and_c(x, c):
-    '''Special pairings of x and c functionals. The following data sheet is 
-    from Pyscf: 
-    https://github.com/pyscf/pyscf/blob/master/pyscf/dft/xcfun.py
-    Thanks for pointing out the bug by @QuantumMiska and the help from wsr (@hebrewsnabla)
-    
-    
-    Parameters
-    ----------
-    x : dict
-        The dictionary of x functionals, whose keys are the conventional
-        xc name, values include approx, annos, id, full.
-    
-    c : dict
-        the same as x
-    
-    Returns
-    -------
-    dict
-        The dictionary of special pairings of x and c functionals.
-    '''
-    DATA = {
-        'BLYP'     : 'B88,LYP',
-        'BP86'     : 'B88,P86',
-        'PW91'     : 'PW91,PW91',
-        'PBE'      : 'PBE,PBE',
-        'REVPBE'   : 'REVPBE,PBE',
-        'PBESOL'   : 'PBE_SOL,PBE_SOL',
-        'PKZB'     : 'PKZB,PKZB',
-        'TPSS'     : 'TPSS,TPSS',
-        'REVTPSS'  : 'REVTPSS,REVTPSS',
-        'SCAN'     : 'SCAN,SCAN',
-        'SOGGA'    : 'SOGGA,PBE',
-        'BLOC'     : 'BLOC,TPSSLOC',
-        'OLYP'     : 'OPTX,LYP',
-        'RPBE'     : 'RPBE,PBE',
-        'BPBE'     : 'B88,PBE',
-        'MPW91'    : 'MPW91,PW91',
-        'HFLYP'    : 'HF,LYP',
-        'HFPW92'   : 'HF,PWMOD',
-        'SPW92'    : 'SLATER,PWMOD',
-        'SVWN'     : 'SLATER,VWN',
-        'MS0'      : 'MS0,REGTPSS',
-        'MS1'      : 'MS1,REGTPSS',
-        'MS2'      : 'MS2,REGTPSS',
-        'MS2H'     : 'MS2H,REGTPSS',
-        'MVS'      : 'MVS,REGTPSS',
-        'MVSH'     : 'MVSH,REGTPSS',
-        'SOGGA11'  : 'SOGGA11,SOGGA11',
-        'SOGGA11-X': 'SOGGA11_X,SOGGA11_X',
-        'KT1'      : 'KT1X,VWN',
-        'DLDF'     : 'DLDF,DLDF',
-        'GAM'      : 'GAM,GAM',
-        'M06-L'    : 'M06_L,M06_L',
-        'M11-L'    : 'M11_L,M11_L',
-        'MN12-L'   : 'MN12_L,MN12_L',
-        'MN15-L'   : 'MN15_L,MN15_L',
-        'N12'      : 'N12,N12',
-        'N12-SX'   : 'N12_SX,N12_SX',
-        'MN12-SX'  : 'MN12_SX,MN12_SX',
-        'MN15'     : 'MN15,MN15',
-        'MBEEF'    : 'MBEEF,PBE_SOL',
-        'SCAN0'    : 'SCAN0,SCAN',
-        'PBEOP'    : 'PBE,OP_PBE',
-        'BOP'      : 'B88,OP_B88',
-    }
-    paired = {}
-    for name, data in DATA.items():
-        xname, cname = data.split(',')
-        if xname in x and cname in c:
-            paired[name] = {'x': x[xname], 'c': c[cname]}
-        else:
-            print(f'Warning: {name} not found in x or c: {xname}, {cname}')
-    return paired
-
-def print_xc(xc):
-    print(f'{"Name":20s} {"Full":30s} {"Appr":10s} {"Annos"}')
-    for name, data in xc.items():
-        print(f'{name:20s} {data["full"]:30s} {data["approx"]:10s} {data["annos"]}')
-
-if __name__ == '__main__':
-    libxc = '/root/soft/libxc/libxc-6.2.2'
-    f = 'src/xc_funcs.h'
-    xc_data = read_xc_func_h(os.path.join(libxc, f))
-    x, c, xc, k = sort_xc(xc_data)
-    pairs, others = pair_xc(x, c)
-    special = special_x_and_c(x, c)
-    # print(xc_to_stdmap(xc))
-    # print(paired_xc_to_stdmap(pairs))
-    # print_xc(others)
-    print(paired_xc_to_stdmap(special))
- */
-#endif // DFTD3_XCNAME_H_
diff --git a/source/module_hamilt_general/module_vdw/dftd3_xc_param.h b/source/module_hamilt_general/module_vdw/dftd3_xc_param.h
deleted file mode 100644
index 0090c6f308..0000000000
--- a/source/module_hamilt_general/module_vdw/dftd3_xc_param.h
+++ /dev/null
@@ -1,595 +0,0 @@
-#ifndef DFTD3_XC_PARAM_H_
-#define DFTD3_XC_PARAM_H_
-/**
- * Intro
- * -----
- * This file stores XC dependent DFT-D3 parameters for Grimme-D3
- * dispersion correction.
- * 
- * Supported forms:
- * 
- * DFT-D3(0): zero-damping
- * DFT-D3(BJ): Becke-Johnson damping
- * DFT-D3M(0): zero-damping with modified damping function
- * DFT-D3M(BJ): Becke-Johnson damping with modified damping function
- * 
- * A detailed introduction of undamped, and BJ damping, the modified 
- * damping can be found in DFT-D3 software manual, see:
- * https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/man.pdf
- *
- * Other excellent learning materials (where you can find expression
- * of both DFT-D2 and DFT-D3):
- * DFT-D2: https://www.vasp.at/wiki/index.php/DFT-D2
- * DFT-D3: https://www.vasp.at/wiki/index.php/DFT-D3
- * 
- * Usage
- * -----
- * call function DFTD3::search(xc, method, param) to get the DFT-D3 parameters
- * for the given XC functional. The obtained param should be a std::vector<double>,
- * in which the first 9 elements are the DFT-D3 parameters:
- * 's6', 'sr6', 'a1', 's8', 'sr8', 'a2', 's9', 'alp', 'bet'
- * 
- * ParamNotFoundError
- * ------------------
- * If the requested D3 parameters of XC are not found, then the ABACUS will 
- * WARNING_QUIT with the message "DFT-D3 parameters for XC not found".
- * 
- * Other dispersion correction
- * ---------------------------
- * there are other kinds of dispersion correction, such as the xc VV09, VV10,
- * and rVV10, and the vdw-DF family nonlocal dispersion correction. They will
- * be mixed directly with the correlation and exchange part, which act 
- * differently from the DFT-D2 and D3 methods.
- * 
- * Special: Omega-B97 family
- * -------------------------
- * (thanks for help and discussion with @hhebrewsnabla and @moolawooda)
- * wB97 XC family is special, their DFT-D3 supports are quite complicated.
- * 
- * wB97          long-range exx with B97
- * wB97X         wB97 with additional short-range exx
- * wB97X-D       wB97X_D from libXC with DFTD2, not in DFTD3 framework
- * wB97X-D3      wB97X_D3 from libXC with DFTD3(0)
- * wB97X-D3(BJ)  wB97X_V from libXC with DFTD3(BJ)
- * wB97X-V       with VV10, not in DFTD3 framework
- * wB97M-V       with VV10, not in DFTD3 framework
- * 
- * Recommended: http://bbs.keinsci.com/thread-19076-1-1.html
- * Related information from Pyscf Github repo: 
- * https://github.com/pyscf/pyscf/issues/2069
- * 
- */
-#include <map>
-#include <string>
-#include <vector>
-#include <iostream>
-#include <cassert>
-#include <algorithm>
-#include "dftd3_xc_name.h"
-// 's6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'
-namespace DFTD3 {
-    // DFT-D3(BJ)
-    std::map<std::string, std::vector<double>> bj = {
-        {"bp", {1.0, 0.3946, 0.3946, 3.2822, 4.8516, 4.8516, 1.0, 14.0, 0.0}},
-        {"blyp", {1.0, 0.4298, 0.4298, 2.6996, 4.2359, 4.2359, 1.0, 14.0, 0.0}},
-        {"revpbe", {1.0, 0.5238, 0.5238, 2.355, 3.5016, 3.5016, 1.0, 14.0, 0.0}},
-        {"rpbe", {1.0, 0.182, 0.182, 0.8318, 4.0094, 4.0094, 1.0, 14.0, 0.0}},
-        {"b97_d", {1.0, 0.5545, 0.5545, 2.2609, 3.2297, 3.2297, 1.0, 14.0, 0.0}},
-        {"b973c", {1.0, 0.37, 0.37, 1.5, 4.1, 4.1, 1.0, 14.0, 0.0}},
-        {"pbe", {1.0, 0.4289, 0.4289, 0.7875, 4.4407, 4.4407, 1.0, 14.0, 0.0}},
-        {"rpw86pbe", {1.0, 0.4613, 0.4613, 1.3845, 4.5062, 4.5062, 1.0, 14.0, 0.0}},
-        {"b3lyp", {1.0, 0.3981, 0.3981, 1.9889, 4.4211, 4.4211, 1.0, 14.0, 0.0}},
-        {"tpss", {1.0, 0.4535, 0.4535, 1.9435, 4.4752, 4.4752, 1.0, 14.0, 0.0}},
-        {"hf", {1.0, 0.3385, 0.3385, 0.9171, 2.883, 2.883, 1.0, 14.0, 0.0}},
-        {"tpss0", {1.0, 0.3768, 0.3768, 1.2576, 4.5865, 4.5865, 1.0, 14.0, 0.0}},
-        {"pbe0", {1.0, 0.4145, 0.4145, 1.2177, 4.8593, 4.8593, 1.0, 14.0, 0.0}},
-        {"hse06", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}},
-        {"hse", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE
-        {"revpbe38", {1.0, 0.4309, 0.4309, 1.476, 3.9446, 3.9446, 1.0, 14.0, 0.0}},
-        {"pw6b95", {1.0, 0.2076, 0.2076, 0.7257, 6.375, 6.375, 1.0, 14.0, 0.0}},
-        {"b2plyp", {0.64, 0.3065, 0.3065, 0.9147, 5.057, 5.057, 1.0, 14.0, 0.0}},
-        {"dsdblyp", {0.5, 0.0, 0.0, 0.213, 6.0519, 6.0519, 1.0, 14.0, 0.0}},
-        {"dsdblypfc", {0.5, 0.0009, 0.0009, 0.2112, 5.9807, 5.9807, 1.0, 14.0, 0.0}},
-        {"dodscan66", {0.3152, 0.0, 0.0, 0.0, 5.75, 5.75, 1.0, 14.0, 0.0}},
-        {"revdsdblyp", {0.5451, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
-        {"revdsdpbep86", {0.4377, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"revdsdpbeb95", {0.3686, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"revdsdpbe", {0.5746, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"revdodblyp", {0.6145, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
-        {"revdodpbep86", {0.477, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"revdodpbeb95", {0.4107, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"revdodpbe", {0.6067, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
-        {"bop", {1.0, 0.487, 0.487, 3.295, 3.5043, 3.5043, 1.0, 14.0, 0.0}},
-        {"mpwlyp", {1.0, 0.4831, 0.4831, 2.0077, 4.5323, 4.5323, 1.0, 14.0, 0.0}},
-        {"olyp", {1.0, 0.5299, 0.5299, 2.6205, 2.8065, 2.8065, 1.0, 14.0, 0.0}},
-        {"pbesol", {1.0, 0.4466, 0.4466, 2.9491, 6.1742, 6.1742, 1.0, 14.0, 0.0}},
-        {"bpbe", {1.0, 0.4567, 0.4567, 4.0728, 4.3908, 4.3908, 1.0, 14.0, 0.0}},
-        {"opbe", {1.0, 0.5512, 0.5512, 3.3816, 2.9444, 2.9444, 1.0, 14.0, 0.0}},
-        {"ssb", {1.0, -0.0952, -0.0952, -0.1744, 5.217, 5.217, 1.0, 14.0, 0.0}},
-        {"revssb", {1.0, 0.472, 0.472, 0.4389, 4.0986, 4.0986, 1.0, 14.0, 0.0}},
-        {"otpss", {1.0, 0.4634, 0.4634, 2.7495, 4.3153, 4.3153, 1.0, 14.0, 0.0}},
-        {"b3pw91", {1.0, 0.4312, 0.4312, 2.8524, 4.4693, 4.4693, 1.0, 14.0, 0.0}},
-        {"bhlyp", {1.0, 0.2793, 0.2793, 1.0354, 4.9615, 4.9615, 1.0, 14.0, 0.0}},
-        {"revpbe0", {1.0, 0.4679, 0.4679, 1.7588, 3.7619, 3.7619, 1.0, 14.0, 0.0}},
-        {"tpssh", {1.0, 0.4529, 0.4529, 2.2382, 4.655, 4.655, 1.0, 14.0, 0.0}},
-        {"mpw1b95", {1.0, 0.1955, 0.1955, 1.0508, 6.4177, 6.4177, 1.0, 14.0, 0.0}},
-        {"pwb6k", {1.0, 0.1805, 0.1805, 0.9383, 7.7627, 7.7627, 1.0, 14.0, 0.0}},
-        {"b1b95", {1.0, 0.2092, 0.2092, 1.4507, 5.5545, 5.5545, 1.0, 14.0, 0.0}},
-        {"bmk", {1.0, 0.194, 0.194, 2.086, 5.9197, 5.9197, 1.0, 14.0, 0.0}},
-        {"camb3lyp", {1.0, 0.3708, 0.3708, 2.0674, 5.4743, 5.4743, 1.0, 14.0, 0.0}},
-        {"lcwpbe", {1.0, 0.3919, 0.3919, 1.8541, 5.0897, 5.0897, 1.0, 14.0, 0.0}},
-        {"b2gpplyp", {0.56, 0.0, 0.0, 0.2597, 6.3332, 6.3332, 1.0, 14.0, 0.0}},
-        {"ptpss", {0.75, 0.0, 0.0, 0.2804, 6.5745, 6.5745, 1.0, 14.0, 0.0}},
-        {"pwpb95", {0.82, 0.0, 0.0, 0.2904, 7.3141, 7.3141, 1.0, 14.0, 0.0}},
-        {"hf_mixed", {1.0, 0.5607, 0.5607, 3.9027, 4.5622, 4.5622, 1.0, 14.0, 0.0}},
-        {"hf_sv", {1.0, 0.4249, 0.4249, 2.1849, 4.2783, 4.2783, 1.0, 14.0, 0.0}},
-        {"hf_minis", {1.0, 0.1702, 0.1702, 0.9841, 3.8506, 3.8506, 1.0, 14.0, 0.0}},
-        {"b3lyp_631gd", {1.0, 0.5014, 0.5014, 4.0672, 4.8409, 4.8409, 1.0, 14.0, 0.0}},
-        {"hcth120", {1.0, 0.3563, 0.3563, 1.0821, 4.3359, 4.3359, 1.0, 14.0, 0.0}},
-        {"dftb3", {1.0, 0.5719, 0.5719, 0.5883, 3.6017, 3.6017, 1.0, 14.0, 0.0}},
-        {"pw1pw", {1.0, 0.3807, 0.3807, 2.3363, 5.8844, 5.8844, 1.0, 14.0, 0.0}},
-        {"pwgga", {1.0, 0.2211, 0.2211, 2.691, 6.7278, 6.7278, 1.0, 14.0, 0.0}},
-        {"hsesol", {1.0, 0.465, 0.465, 2.9215, 6.2003, 6.2003, 1.0, 14.0, 0.0}},
-        {"hf3c", {1.0, 0.4171, 0.4171, 0.8777, 2.9149, 2.9149, 1.0, 14.0, 0.0}},
-        {"hf3cv", {1.0, 0.3063, 0.3063, 0.5022, 3.9856, 3.9856, 1.0, 14.0, 0.0}},
-        {"pbeh3c", {1.0, 0.486, 0.486, 0.0, 4.5, 4.5, 1.0, 14.0, 0.0}},
-        {"scan", {1.0, 0.538, 0.538, 0.0, 5.42, 5.42, 1.0, 14.0, 0.0}},
-        {"rscan", {1.0, 0.47023427, 0.47023427, 1.08859014, 5.73408312, 5.73408312, 1.0, 14.0, 0.0}},
-        {"r2scan", {1.0, 0.49484001, 0.49484001, 0.78981345, 5.73083694, 5.73083694, 1.0, 14.0, 0.0}},
-        {"r2scanh", {1.0, 0.4709, 0.4709, 1.1236, 5.9157, 5.9157, 1.0, 14.0, 0.0}},
-        {"r2scan0", {1.0, 0.4534, 0.4534, 1.1846, 5.8972, 5.8972, 1.0, 14.0, 0.0}},
-        {"r2scan50", {1.0, 0.4311, 0.4311, 1.3294, 5.924, 5.924, 1.0, 14.0, 0.0}},
-        {"wb97x_v", {1.0, 0.0, 0.0, 0.2641, 5.4959, 5.4959, 1.0, 14.0, 0.0}}, 
-        // NOTE: the key `wb97x_v` directly corresonding to HYB_GGA_XC_WB97X_V, which can be further
-        // employed to construct either wB97X-V with VV10, or wB97X-D3BJ with D3BJ. Here it is the D3BJ
-        // parameter of wB97X-D3BJ, instead of those of wB97X-V.
-        {"wb97m", {1.0, 0.566, 0.566, 0.3908, 3.128, 3.128, 1.0, 14.0, 0.0}},
-        {"b97m", {1.0, -0.078, -0.078, 0.1384, 5.5946, 5.5946, 1.0, 14.0, 0.0}},
-        {"pbehpbe", {1.0, 0.0, 0.0, 1.1152, 6.7184, 6.7184, 1.0, 14.0, 0.0}},
-        {"xlyp", {1.0, 0.0809, 0.0809, 1.5669, 5.3166, 5.3166, 1.0, 14.0, 0.0}},
-        {"mpwpw", {1.0, 0.3168, 0.3168, 1.7974, 4.7732, 4.7732, 1.0, 14.0, 0.0}},
-        {"hcth407", {1.0, 0.0, 0.0, 0.649, 4.8162, 4.8162, 1.0, 14.0, 0.0}},
-        {"revtpss", {1.0, 0.4326, 0.4326, 1.4023, 4.4723, 4.4723, 1.0, 14.0, 0.0}},
-        {"tauhcth", {1.0, 0.0, 0.0, 1.2626, 5.6162, 5.6162, 1.0, 14.0, 0.0}},
-        {"b3p", {1.0, 0.4601, 0.4601, 3.3211, 4.9858, 4.9858, 1.0, 14.0, 0.0}},
-        {"b1p", {1.0, 0.4724, 0.4724, 3.5681, 4.9858, 4.9858, 1.0, 14.0, 0.0}},
-        {"b1lyp", {1.0, 0.1986, 0.1986, 2.1167, 5.3875, 5.3875, 1.0, 14.0, 0.0}},
-        {"mpwb1k", {1.0, 0.1474, 0.1474, 0.9499, 6.6223, 6.6223, 1.0, 14.0, 0.0}},
-        {"mpw1pw", {1.0, 0.3342, 0.3342, 1.8744, 4.9819, 4.9819, 1.0, 14.0, 0.0}},
-        {"mpw1kcis", {1.0, 0.0576, 0.0576, 1.0893, 5.5314, 5.5314, 1.0, 14.0, 0.0}},
-        {"pbeh1pbe", {1.0, 0.0, 0.0, 1.4877, 7.0385, 7.0385, 1.0, 14.0, 0.0}},
-        {"pbe1kcis", {1.0, 0.0, 0.0, 0.7688, 6.2794, 6.2794, 1.0, 14.0, 0.0}},
-        {"x3lyp", {1.0, 0.2022, 0.2022, 1.5744, 5.4184, 5.4184, 1.0, 14.0, 0.0}},
-        {"o3lyp", {1.0, 0.0963, 0.0963, 1.8171, 5.994, 5.994, 1.0, 14.0, 0.0}},
-        {"b97_1", {1.0, 0.0, 0.0, 0.4814, 6.2279, 6.2279, 1.0, 14.0, 0.0}},
-        {"b97_2", {1.0, 0.0, 0.0, 0.9448, 5.994, 5.994, 1.0, 14.0, 0.0}},
-        {"b98", {1.0, 0.0, 0.0, 0.7086, 6.0672, 6.0672, 1.0, 14.0, 0.0}},
-        {"hiss", {1.0, 0.0, 0.0, 1.6112, 7.3539, 7.3539, 1.0, 14.0, 0.0}},
-        {"hse03", {1.0, 0.0, 0.0, 1.1243, 6.8889, 6.8889, 1.0, 14.0, 0.0}},
-        {"revtpssh", {1.0, 0.266, 0.266, 1.4076, 5.3761, 5.3761, 1.0, 14.0, 0.0}},
-        {"revtpss0", {1.0, 0.2218, 0.2218, 1.6151, 5.7985, 5.7985, 1.0, 14.0, 0.0}},
-        {"tpss1kcis", {1.0, 0.0, 0.0, 1.0542, 6.0201, 6.0201, 1.0, 14.0, 0.0}},
-        {"tauhcthhyb", {1.0, 0.0, 0.0, 0.9585, 10.1389, 10.1389, 1.0, 14.0, 0.0}},
-        {"m11", {1.0, 0.0, 0.0, 2.8112, 10.1389, 10.1389, 1.0, 14.0, 0.0}},
-        {"sogga11x", {1.0, 0.133, 0.133, 1.1426, 5.7381, 5.7381, 1.0, 14.0, 0.0}},
-        {"n12sx", {1.0, 0.3283, 0.3283, 2.49, 5.7898, 5.7898, 1.0, 14.0, 0.0}},
-        {"mn12sx", {1.0, 0.0983, 0.0983, 1.1674, 8.0259, 8.0259, 1.0, 14.0, 0.0}},
-        {"mn12l", {1.0, 0.0, 0.0, 2.2674, 9.1494, 9.1494, 1.0, 14.0, 0.0}},
-        {"mn15", {1.0, 2.0971, 2.0971, 0.7862, 7.5923, 7.5923, 1.0, 14.0, 0.0}},
-        {"lc_whpbe", {1.0, 0.2746, 0.2746, 1.1908, 5.3157, 5.3157, 1.0, 14.0, 0.0}},
-        {"mpw2plyp", {0.66, 0.4105, 0.4105, 0.6223, 5.0136, 5.0136, 1.0, 14.0, 0.0}},
-        {"pw91", {1.0, 0.6319, 0.6319, 1.9598, 4.5718, 4.5718, 1.0, 14.0, 0.0}},
-        {"drpa75", {0.3754, 0.0, 0.0, 0.0, 4.5048, 4.5048, 1.0, 14.0, 0.0}},
-        {"scsdrpa75", {0.2528, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
-        {"optscsdrpa75", {0.2546, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
-        {"dsdpbedrpa75", {0.3223, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
-        {"dsdpbep86drpa75", {0.3012, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
-        {"dsdpbep86_2011", {0.418, 0.0, 0.0, 0.0, 5.65, 5.65, 1.0, 14.0, 0.0}},
-        {"dsdsvwn5", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dsdsp86", {0.3, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
-        {"dsdslyp", {0.3, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dsdspbe", {0.4, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-        {"dsdbvwn5", {0.61, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
-        {"dsdblyp_2013", {0.57, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
-        {"dsdbpbe", {1.22, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}},
-        {"dsdbp86", {0.76, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-        {"dsdbpw91", {1.14, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}},
-        {"dsdbb95", {1.02, 0.0, 0.0, 0.0, 6.8, 6.8, 1.0, 14.0, 0.0}},
-        {"dsdpbevwn5", {0.54, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}},
-        {"dsdpbelyp", {0.43, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
-        {"dsdpbe", {0.78, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}},
-        {"dsdpbep86", {0.48, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dsdpbepw91", {0.73, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-        {"dsdpbeb95", {0.61, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
-        {"dsdpbehb95", {0.58, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
-        {"dsdpbehp86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dsdmpwlyp", {0.48, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}},
-        {"dsdmpwpw91", {0.9, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
-        {"dsdmpwp86", {0.59, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
-        {"dsdmpwpbe", {0.96, 0.0, 0.0, 0.0, 6.3, 6.3, 1.0, 14.0, 0.0}},
-        {"dsdmpwb95", {0.82, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}},
-        {"dsdhsepbe", {0.79, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}},
-        {"dsdhsepw91", {0.74, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-        {"dsdhsep86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dsdhselyp", {0.4, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
-        {"dsdtpss", {0.72, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}},
-        {"dsdtpssb95", {0.91, 0.0, 0.0, 0.0, 7.9, 7.9, 1.0, 14.0, 0.0}},
-        {"dsdolyp", {0.93, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
-        {"dsdxlyp", {0.51, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}},
-        {"dsdxb95", {0.92, 0.0, 0.0, 0.0, 6.7, 6.7, 1.0, 14.0, 0.0}},
-        {"dsdb98", {0.07, 0.0, 0.0, 0.0, 3.7, 3.7, 1.0, 14.0, 0.0}},
-        {"dsdbmk", {0.17, 0.0, 0.0, 0.0, 3.9, 3.9, 1.0, 14.0, 0.0}},
-        {"dsdthcth", {0.39, 0.0, 0.0, 0.0, 4.8, 4.8, 1.0, 14.0, 0.0}},
-        {"dsdhcth407", {0.53, 0.0, 0.0, 0.0, 5.0, 5.0, 1.0, 14.0, 0.0}},
-        {"dodsvwn5", {0.57, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
-        {"dodblyp", {0.96, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}},
-        {"dodpbe", {0.91, 0.0, 0.0, 0.0, 5.9, 5.9, 1.0, 14.0, 0.0}},
-        {"dodpbep86", {0.72, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
-        {"dodpbeb95", {0.71, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-        {"dodhsep86", {0.69, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
-        {"dodpbehb95", {0.67, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
-    };
-    // DFT-D3(0)
-    std::map<std::string, std::vector<double>> zero = {
-        {"slaterdirac", {1.0, 0.999, 0.999, -1.957, 0.697, 0.697, 1.0, 14.0, 0.0}},
-        {"bp", {1.0, 1.139, 1.139, 1.683, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"blyp", {1.0, 1.094, 1.094, 1.682, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"revpbe", {1.0, 0.923, 0.923, 1.01, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"rpbe", {1.0, 0.872, 0.872, 0.514, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b97_d", {1.0, 0.892, 0.892, 0.909, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b973c", {1.0, 1.06, 1.06, 1.5, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pbe", {1.0, 1.217, 1.217, 0.722, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"rpw86pbe", {1.0, 1.224, 1.224, 0.901, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b3lyp", {1.0, 1.261, 1.261, 1.703, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tpss", {1.0, 1.166, 1.166, 1.105, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hf", {1.0, 1.158, 1.158, 1.746, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tpss0", {1.0, 1.252, 1.252, 1.242, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pbe0", {1.0, 1.287, 1.287, 0.928, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hse06", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hse", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE
-        {"revpbe38", {1.0, 1.021, 1.021, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pw6b95", {1.0, 1.532, 1.532, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b2plyp", {0.64, 1.427, 1.427, 1.022, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"dsdblyp", {0.5, 1.569, 1.569, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpwlyp", {1.0, 1.239, 1.239, 1.098, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"olyp", {1.0, 0.806, 0.806, 1.764, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"bpbe", {1.0, 1.087, 1.087, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"opbe", {1.0, 0.837, 0.837, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"ssb", {1.0, 1.215, 1.215, 0.663, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"revssb", {1.0, 1.221, 1.221, 0.56, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"otpss", {1.0, 1.128, 1.128, 1.494, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b3pw91", {1.0, 1.176, 1.176, 1.775, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"bhlyp", {1.0, 1.37, 1.37, 1.442, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tpssh", {1.0, 1.223, 1.223, 1.219, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpw1b95", {1.0, 1.605, 1.605, 1.118, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pwb6k", {1.0, 1.66, 1.66, 0.55, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b1b95", {1.0, 1.613, 1.613, 1.868, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"bmk", {1.0, 1.931, 1.931, 2.168, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"camb3lyp", {1.0, 1.378, 1.378, 1.217, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"lcwpbe", {1.0, 1.355, 1.355, 1.279, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b2gpplyp", {0.56, 1.586, 1.586, 0.76, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"ptpss", {0.75, 1.541, 1.541, 0.879, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pwpb95", {0.82, 1.557, 1.557, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pw1pw", {1.0, 1.4968, 1.4968, 1.1786, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"scan", {1.0, 1.324, 1.324, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"wb97x_d3", {1.0, 1.281, 1.281, 1.0, 1.094, 1.094, 1.0, 14.0, 0.0}}, 
-        // NOTE: simple-dftd3 assign the D3(0) parameters of functional wB97X-D3
-        // to a key `wb97x`, but the functional wB97X itself does not own these params.
-        // instead, there is a XC in libxc really names HYB_GGA_WB97X_D3
-        {"pbehpbe", {1.0, 1.5703, 1.5703, 1.401, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"xlyp", {1.0, 0.9384, 0.9384, 0.7447, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpwpw", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hcth407", {1.0, 4.0426, 4.0426, 2.7694, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"revtpss", {1.0, 1.3491, 1.3491, 1.3666, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tauhcth", {1.0, 0.932, 0.932, 0.5662, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b3p", {1.0, 1.1897, 1.1897, 1.1961, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b1p", {1.0, 1.1815, 1.1815, 1.1209, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b1lyp", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpwb1k", {1.0, 1.671, 1.671, 1.061, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpw1lyp", {1.0, 2.0512, 2.0512, 1.9529, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpw1pw", {1.0, 1.2892, 1.2892, 1.4758, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpw1kcis", {1.0, 1.7231, 1.7231, 2.2917, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpwkcis1k", {1.0, 1.4853, 1.4853, 1.7553, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pbeh1pbe", {1.0, 1.3719, 1.3719, 1.043, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pbe1kcis", {1.0, 3.6355, 3.6355, 1.7934, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"x3lyp", {1.0, 1.0, 1.0, 0.299, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"o3lyp", {1.0, 1.406, 1.406, 1.8058, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b97_1", {1.0, 3.7924, 3.7924, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b97_2", {1.0, 1.7066, 1.7066, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"b98", {1.0, 2.6895, 2.6895, 1.9078, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hiss", {1.0, 1.3338, 1.3338, 0.7615, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"hse03", {1.0, 1.3944, 1.3944, 1.0156, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"revtpssh", {1.0, 1.3224, 1.3224, 1.2504, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"revtpss0", {1.0, 1.2881, 1.2881, 1.0649, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tpss1kcis", {1.0, 1.7729, 1.7729, 2.0902, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"tauhcthhyb", {1.0, 1.5001, 1.5001, 1.6302, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pkzb", {1.0, 0.6327, 0.6327, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"n12", {1.0, 1.3493, 1.3493, 2.3916, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mpw2plyp", {0.66, 1.5527, 1.5527, 0.7529, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m05", {1.0, 1.373, 1.373, 0.595, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m052x", {1.0, 1.417, 1.417, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m06l", {1.0, 1.581, 1.581, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m06", {1.0, 1.325, 1.325, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m062x", {1.0, 1.619, 1.619, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m08hx", {1.0, 1.6247, 1.6247, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"m11l", {1.0, 2.3933, 2.3933, 1.1129, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"mn15l", {1.0, 3.3388, 3.3388, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"pwp", {1.0, 2.104, 2.104, 0.8747, 1.0, 1.0, 1.0, 14.0, 0.0}},
-    };
-    // DFT-D3M(BJ): not implemented for beta
-    std::map<std::string, std::vector<double>> bjm = {
-        {"bp", {1.0, 0.82185, 0.82185, 3.140281, 2.728151, 2.728151, 1.0, 14.0, 0.0}},
-        {"blyp", {1.0, 0.448486, 0.448486, 1.875007, 3.610679, 3.610679, 1.0, 14.0, 0.0}},
-        {"b97_d", {1.0, 0.240184, 0.240184, 1.206988, 3.864426, 3.864426, 1.0, 14.0, 0.0}},
-        {"pbe", {1.0, 0.012092, 0.012092, 0.35894, 5.938951, 5.938951, 1.0, 14.0, 0.0}},
-        {"b3lyp", {1.0, 0.278672, 0.278672, 1.466677, 4.606311, 4.606311, 1.0, 14.0, 0.0}},
-        {"pbe0", {1.0, 0.007912, 0.007912, 0.528823, 6.162326, 6.162326, 1.0, 14.0, 0.0}},
-        {"b2plyp", {0.64, 0.486434, 0.486434, 0.67282, 3.656466, 3.656466, 1.0, 14.0, 0.0}},
-        {"lcwpbe", {1.0, 0.563761, 0.563761, 0.906564, 3.59368, 3.59368, 1.0, 14.0, 0.0}},
-    };
-    // DFT-D3M(0): not implemented for beta
-    std::map<std::string, std::vector<double>> zerom = {
-        {"bp", {1.0, 1.23346, 1.23346, 1.945174, 1.0, 1.0, 1.0, 14.0, 0.0}},
-        {"blyp", {1.0, 1.279637, 1.279637, 1.841686, 1.0, 1.0, 1.0, 14.0, 0.01437}},
-        {"b97_d", {1.0, 1.151808, 1.151808, 1.020078, 1.0, 1.0, 1.0, 14.0, 0.035964}},
-        {"pbe", {1.0, 2.340218, 2.340218, 0.0, 1.0, 1.0, 1.0, 14.0, 0.129434}},
-        {"b3lyp", {1.0, 1.338153, 1.338153, 1.532981, 1.0, 1.0, 1.0, 14.0, 0.013988}},
-        {"pbe0", {1.0, 2.077949, 2.077949, 8.1e-05, 1.0, 1.0, 1.0, 14.0, 0.116755}},
-        {"b2plyp", {0.64, 1.313134, 1.313134, 0.717543, 1.0, 1.0, 1.0, 14.0, 0.016035}},
-        {"lcwpbe", {1.0, 1.366361, 1.366361, 1.280619, 1.0, 1.0, 1.0, 14.0, 0.00316}},
-    };
-    // DFT-D3(OptimizedPower)
-    std::map<std::string, std::vector<double>> op = {
-        {"blyp", {1.0, 0.425, 0.425, 1.31867, 3.5, 3.5, 1.0, 14.0, 2.0}},
-        {"revpbe", {1.0, 0.6, 0.6, 1.44765, 2.5, 2.5, 1.0, 14.0, 0.0}},
-        {"b97_d", {1.0, 0.6, 0.6, 1.46861, 2.5, 2.5, 1.0, 14.0, 0.0}},
-        {"pbe", {0.91826, 0.2, 0.2, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}},
-        {"b3lyp", {1.0, 0.3, 0.3, 0.78311, 4.25, 4.25, 1.0, 14.0, 4.0}},
-        {"tpss", {1.0, 0.575, 0.575, 0.51581, 3.0, 3.0, 1.0, 14.0, 8.0}},
-        {"pbe0", {0.8829, 0.15, 0.15, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}},
-        {"revpbe0", {1.0, 0.725, 0.725, 1.25684, 2.25, 2.25, 1.0, 14.0, 0.0}},
-        {"tpssh", {1.0, 0.575, 0.575, 0.43185, 3.0, 3.0, 1.0, 14.0, 8.0}},
-        {"revtpss", {1.0, 0.7, 0.7, 0.27632, 2.5, 2.5, 1.0, 14.0, 8.0}},
-        {"b97_1", {0.97388, 0.15, 0.15, 0.0, 4.25, 4.25, 1.0, 14.0, 6.0}},
-        {"revtpssh", {1.0, 0.575, 0.575, 0.12467, 3.0, 3.0, 1.0, 14.0, 10.0}},
-        {"ms2", {1.0, 0.7, 0.7, 0.90743, 4.0, 4.0, 1.0, 14.0, 2.0}},
-        {"ms2h", {1.0, 0.65, 0.65, 1.69464, 4.75, 4.75, 1.0, 14.0, 0.0}},
-    };
-    // a declaration
-    std::string _lowercase(const std::string& s);
-    /**
-     * @brief Get the dftd3 params object. 
-     * dftd3 method fall back: xc-bjm -> xc-bj -> pbe-bj
-     *                         xc-zerom -> xc-zero -> pbe-zero
-     * 
-     * @param xc the functional name
-     * @param d3method the d3 method, can be "bj", "zero-damping", "bj-modified", "zero-damping-modified", "op"
-     * @param param the dftd3 parameters, ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'}
-     */
-    void _search(const std::string& xc, 
-                 const std::string& method, 
-                 std::vector<double>& param)
-    {
-        const std::string xc_lowercase = _lowercase(xc);
-        const std::vector<std::string> allowed_ = { "bj", "zero", "bjm", "zerom", "op" };
-        assert(std::find(allowed_.begin(), allowed_.end(), method) != allowed_.end());
-        if (method == "op")
-        {
-            if (op.find(xc_lowercase) != op.end())
-            {
-                param = op[xc_lowercase];
-            }
-            else
-            {
-                ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                         "XC (`" + xc + "`)'s DFT-D3(OP) parameters not found");
-            }
-        }
-        else if (method == "bjm")
-        {
-            if (bjm.find(xc_lowercase) != bjm.end())
-            {
-                param = bjm[xc_lowercase];
-            }
-            else
-            {
-                ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                         "XC (`" + xc + "`)'s DFT-D3M(BJ) parameters not found");
-            }
-        }
-        else if (method == "bj")
-        {
-            if (bj.find(xc_lowercase) != bj.end())
-            {
-                param = bj[xc_lowercase];
-            }
-            else
-            {
-                ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                         "XC (`" + xc + "`)'s DFT-D3(BJ) parameters not found");
-            }
-        }
-        else if (method == "zerom")
-        {
-            if (zerom.find(xc_lowercase) != zerom.end())
-            {
-                param = zerom[xc_lowercase];
-            }
-            else
-            {
-                ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                         "XC (`" + xc + "`)'s DFT-D3M(0) parameters not found");
-            }
-        }
-        else if (method == "zero")
-        {
-            if (zero.find(xc_lowercase) != zero.end())
-            {
-                param = zero[xc_lowercase];
-            }
-            else
-            {
-                ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                         "XC (`" + xc + "`)'s DFT-D3(0) parameters not found");
-            }
-        }
-        else // should not reach here
-        {
-            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
-                                     "Unknown DFT-D3 method: " + method);
-        }
-    }
-
-    std::string _lowercase(const std::string& s)
-    {
-        std::string result = s;
-        std::transform(s.begin(), s.end(), result.begin(), ::tolower);
-        return result;
-    }
-
-    std::string _uppercase(const std::string& s)
-    {
-        std::string result = s;
-        std::transform(s.begin(), s.end(), result.begin(), ::toupper);
-        return result;
-    }
-
-    /**
-     * @brief Get DFT-D3 parameters. If if there are parameters defined,
-     * then it will overwrite the search result. If all parameters are
-     * defined already by user, then search will not performed. 
-     * 
-     * @param xc XC functional name
-     * @param d3method can be "d3_0" or "d3_bj"
-     * @param s6_in user defined s6, default is "default"
-     * @param s8_in user defined s8, default is "default"
-     * @param a1_in user defined a1, default is "default"
-     * @param a2_in user defined a2, default is "default"
-     * @param s6 [out] s6 parameter
-     * @param s8 [out] s8 parameter
-     * @param a1 [out] a1 parameter
-     * @param a2 [out] a2 parameter
-     */
-    void dftd3_params(const std::string& xc_in,
-                      const std::string& d3method,
-                      const std::string& s6_in,
-                      const std::string& s8_in,
-                      const std::string& a1_in,
-                      const std::string& a2_in,
-                      double& s6,
-                      double& s8,
-                      double& a1,
-                      double& a2,
-                      std::ofstream* plog = nullptr)
-    {
-        const std::map<std::string, std::string> param_map = {
-            {"d3_bj", "bj"}, {"d3_0", "zero"}, {"d3_bjm", "bjm"}, {"d3_0m", "zerom"},
-            {"op", "op"}};
-
-        const std::vector<std::string> flag = {s6_in, s8_in, a1_in, a2_in};
-        const bool autoset = std::any_of(flag.begin(), flag.end(), [](const std::string& s) { return s == "default"; });
-        if (!autoset) // all parameters are defined
-        {
-            s6 = std::stod(s6_in);
-            s8 = std::stod(s8_in);
-            a1 = std::stod(a1_in);
-            a2 = std::stod(a2_in);
-        }
-        else
-        {
-            std::vector<double> param;
-            const std::string xc = DFTD3::_xcname(xc_in);
-            _search(xc, param_map.at(d3method), param);
-            s6 = (s6_in == "default") ? param[0] : std::stod(s6_in);
-            s8 = (s8_in == "default") ? param[3] : std::stod(s8_in);
-            a1 = (a1_in == "default") ? param[2] : std::stod(a1_in);
-            a2 = (a2_in == "default") ? param[5] : std::stod(a2_in);
-            if (plog != nullptr) // logging the autoset
-            {
-                param = {s6, s8, a1, a2};
-                FmtTable vdwd3tab({"Parameters", "Original", "Autoset"}, 4, {"%10s", "%10s", "%10.4f"});
-                const std::vector<std::string> items = {"s6", "s8", "a1", "a2"};
-                vdwd3tab << items << flag << param;
-                (*plog) << "\nDFT-D3 Dispersion correction parameters autoset\n" << vdwd3tab.str()
-                        << "XC functional: " << xc_in << std::endl;
-            }
-
-        }
-    }
-}
-
-/*
-'''
-dftd3 parameters from 
-https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
-
-this script is to convert the toml file to c++ map
-'''
-
-import toml
-
-def load(fn):
-    with open(fn, 'r') as f:
-        data = toml.load(f)
-    return data
-
-def xc_indexing(data):
-    out = {'bj': {}, 'zero': {}, 'bjm': {}, 'zerom': {}, 'op': {}}
-    for xc, param in data['parameter'].items():
-        for vdw_method, value in param['d3'].items():
-            out[vdw_method][xc] = {k: v for k, v in value.items() if k != 'doi'}
-    return out
-
-def complete(vdw_method, value):
-    '''
-    for each functional, the zero damping version must be provided
-    for each vdw method, all parameters including 
-    s6, rs6/a1, s8, rs8/a2, s9, alp, bet must be provided, otherwise
-    use the default value 
-    '''
-    DEFAULT = {
-        'bj': {'s6': 1.0, 's9': 1.0, 'alp': 14.0},
-        'zero': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0},
-        'bjm': {'s6': 1.0, 's9': 1.0, 'alp': 14.0},
-        'zerom': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0},
-        'op': {'s9': 1.0, 'alp': 14.0}
-    }
-    ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'}
-    EQUIVALENT = {'rs6': 'a1', 'a1': 'rs6', 'rs8': 'a2', 'a2': 'rs8'}
-    out = value.copy()
-    for k in ALL_KEYS:
-        equilk = EQUIVALENT.get(k, k)
-        val = [out.get(k), out.get(equilk), 
-               DEFAULT[vdw_method].get(k), DEFAULT[vdw_method].get(equilk)]
-        val = [v for v in val if v is not None]
-        val = [0.0] if not val else val
-        out[k] = val[0]
-        out[equilk] = out[k]
-    # equivalent? 
-    # according to 
-    # abacus-develop/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp
-    # https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html
-
-    return out
-
-def make_stdmap(data):
-    for vdw_method, param in data.items():
-        print(f'std::map<std::string, std::vector<double>> {vdw_method} = {{')
-        for xc, value in param.items():
-            print(f'    {{\"{xc}\", {{', end='')
-            print(', '.join([f'{v}' for v in value.values()]), end='')
-            print('}},')
-        print('};')
-    
-if __name__ == '__main__':
-    fn = 'dftd3.toml'
-    data = load(fn)
-    data = xc_indexing(data)
-    for vdw_method, param in data.items():
-        for xc, value in param.items():
-            raw = complete(vdw_method, value)
-            data[vdw_method][xc] = {k: raw[k] 
-            for k in ['s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet']}
-    make_stdmap(data)
-*/
-#endif // DFTD3_XC_PARAM_H
diff --git a/source/module_hamilt_general/module_vdw/test/CMakeLists.txt b/source/module_hamilt_general/module_vdw/test/CMakeLists.txt
index 8833b3cf08..ee62a999a0 100644
--- a/source/module_hamilt_general/module_vdw/test/CMakeLists.txt
+++ b/source/module_hamilt_general/module_vdw/test/CMakeLists.txt
@@ -10,9 +10,3 @@ AddTest(
   LIBS parameter ${math_libs} base device vdw 
   SOURCES vdw_test.cpp 
 )
-
-AddTest(
-  TARGET dftd3_xc
-  LIBS parameter ${math_libs} base device
-  SOURCES dftd3_xc_test.cpp
-)
\ No newline at end of file
diff --git a/source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp b/source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp
deleted file mode 100644
index 3ed3a42146..0000000000
--- a/source/module_hamilt_general/module_vdw/test/dftd3_xc_test.cpp
+++ /dev/null
@@ -1,104 +0,0 @@
-#include <gtest/gtest.h>
-#include "module_hamilt_general/module_vdw/dftd3_xc_name.h"
-#include "module_hamilt_general/module_vdw/dftd3_xc_param.h"
-
-TEST(DFTD3XCTest, SearchXcnameLibXCXplusC)
-{
-    std::string xname;
-    DFTD3::_xcname_libxc_xplusc("XC_GGA_X_PBE+XC_GGA_C_OP_PBE", xname);
-    EXPECT_EQ(xname, "pbeop");
-    // then test the case with out prefix XC_
-    DFTD3::_xcname_libxc_xplusc("GGA_X_PBE+GGA_C_OP_PBE", xname);
-    EXPECT_EQ(xname, "pbeop");
-}
-
-TEST(DFTD3XCTest, SearchXcnameLibXCXC)
-{
-    std::string xname;
-    DFTD3::_xcname_libxc_xc("XC_LDA_XC_TETER93", xname);
-    EXPECT_EQ(xname, "teter93");
-    // then test the case with out prefix XC_
-    DFTD3::_xcname_libxc_xc("LDA_XC_TETER93", xname);
-    EXPECT_EQ(xname, "teter93");
-}
-
-TEST(DFTD3XCTest, SearchXcnameLibXC)
-{
-    std::string xname;
-    DFTD3::_xcname_libxc("XC_GGA_X_PBE+XC_GGA_C_OP_PBE", xname);
-    EXPECT_EQ(xname, "pbeop");
-    // then test the case with out prefix XC_
-    DFTD3::_xcname_libxc("GGA_X_PBE+GGA_C_OP_PBE", xname);
-    EXPECT_EQ(xname, "pbeop");
-}
-
-TEST(DFTD3XCTest, SearchXcname)
-{
-    std::string xcpattern = "XC_GGA_X_PBE+XC_GGA_C_OP_PBE";
-    std::string xname = DFTD3::_xcname(xcpattern);
-    EXPECT_EQ(xname, "pbeop");
-
-    xcpattern = "XC_LDA_XC_TETER93";
-    xname = DFTD3::_xcname(xcpattern);
-    EXPECT_EQ(xname, "teter93");
-
-    xcpattern = "default";
-    xname = DFTD3::_xcname(xcpattern);
-    EXPECT_EQ(xname, "default");
-
-    xcpattern = "pbe";
-    xname = DFTD3::_xcname(xcpattern);
-    EXPECT_EQ(xname, "pbe");
-}
-
-TEST(DFTD3XCTest, SuccessfulSearch)
-{
-    std::string xc = "pbe";
-    std::string d3method = "d3_0";
-    std::string s6_in = "default";
-    std::string s8_in = "default";
-    std::string a1_in = "default";
-    std::string a2_in = "default";
-    double s6, s8, a1, a2;
-    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
-    EXPECT_DOUBLE_EQ(s6, 1.0);
-    EXPECT_DOUBLE_EQ(s8, 0.722);
-    EXPECT_DOUBLE_EQ(a1, 1.217);
-    EXPECT_DOUBLE_EQ(a2, 1.0);
-
-    // a more complicated case: MGGA_X_SCAN+MGGA_C_SCAN
-    xc = "XC_MGGA_X_SCAN+XC_MGGA_C_SCAN";
-    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
-    EXPECT_DOUBLE_EQ(s6, 1.0);
-    EXPECT_DOUBLE_EQ(s8, 0.0);
-    EXPECT_DOUBLE_EQ(a1, 1.324);
-    EXPECT_DOUBLE_EQ(a2, 1.0);
-
-    // user defines all parameters
-    s6_in = "1.1";
-    s8_in = "0.1";
-    a1_in = "1.325";
-    a2_in = "1.1";
-    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
-    EXPECT_DOUBLE_EQ(s6, 1.1);
-    EXPECT_DOUBLE_EQ(s8, 0.1);
-    EXPECT_DOUBLE_EQ(a1, 1.325);
-    EXPECT_DOUBLE_EQ(a2, 1.1);
-
-    // user defines one parameter
-    s6_in = "1.1";
-    s8_in = "default";
-    a1_in = "default";
-    a2_in = "default";
-    DFTD3::dftd3_params(xc, d3method, s6_in, s8_in, a1_in, a2_in, s6, s8, a1, a2);
-    EXPECT_DOUBLE_EQ(s6, 1.1);
-    EXPECT_DOUBLE_EQ(s8, 0.0);
-    EXPECT_DOUBLE_EQ(a1, 1.324);
-    EXPECT_DOUBLE_EQ(a2, 1.0);
-}
-
-int main(int argc, char **argv)
-{
-    ::testing::InitGoogleTest(&argc, argv);
-    return RUN_ALL_TESTS();
-}
\ No newline at end of file
diff --git a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp
new file mode 100644
index 0000000000..d5b8f189ab
--- /dev/null
+++ b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp
@@ -0,0 +1,609 @@
+#ifndef DFTD3_XC_NAME_H
+#define DFTD3_XC_NAME_H
+/**
+ * Intro
+ * -----
+ * This file stores the mapping from LibXC xcname to the "conventional"
+ * 
+ * XCNotSupportedError
+ * -------------------
+ * GGA_X_REVSSB_D
+ * GGA_X_SSB_D
+ * 
+ * in J. Chem. Phys. 131, 094103 2009, a simplified version of PBC (the
+ * correlation part of PBE XC) is used as the correlation part, but libXC
+ * does not directly support one named as
+ * GGA_C_SPBEC.
+ * 
+ * Certainly, those XC with dispersion correction in form of non-local
+ * correlation are not supported. Such as:
+ * 
+ * vdw-DF family nonlocal dispersion correction included are not supported:
+ * GGA_X_OPTB86B_VDW
+ * GGA_X_OPTB88_VDW 
+ * GGA_X_OPTPBE_VDW 
+ * GGA_X_PBEK1_VDW
+ * 
+ * VV09, VV10 and rVV10 nonlocal correlation included are not supported:
+ * GGA_XC_VV10 
+ * HYB_GGA_XC_LC_VV10 
+ * HYB_MGGA_XC_WB97M_V 
+ * HYB_GGA_XC_WB97X_V 
+ * MGGA_X_VCML 
+ * MGGA_C_REVSCAN_VV10 
+ * MGGA_C_SCAN_VV10 
+ * MGGA_C_SCANL_VV10 
+ * MGGA_XC_B97M_V 
+ * MGGA_XC_VCML_RVV10
+ * 
+ * There is also one quite special, the wB97X-D3BJ functional uses the
+ * wB97X-V functionals excluding the VV10 part, then use its own DFT-D3(BJ)
+ * parameters. This seems not recorded in simple-dftd3, so it is not supported
+ * temporarily:
+ * HYB_GGA_XC_WB97X_D3BJ
+ * HYB_GGA_XC_WB97X_V
+ */
+#include <map>
+#include <string>
+#include <cassert>
+#include "module_base/formatter.h"
+#include <iostream>
+#include <regex>
+#include "module_base/tool_quit.h"
+#include "module_hamilt_general/module_vdw/vdwd3_parameters.h"
+
+const std::map<std::string, std::string> xcname_libxc_xc_ = {
+    {"XC_LDA_XC_TETER93", "teter93"},
+    {"XC_LDA_XC_ZLP", "zlp"},
+    {"XC_MGGA_XC_OTPSS_D", "otpss_d"}, // DFT-D2
+    {"XC_GGA_XC_OPBE_D", "opbe_d"}, // DFT-D2
+    {"XC_GGA_XC_OPWLYP_D", "opwlyp_d"}, // DFT-D2
+    {"XC_GGA_XC_OBLYP_D", "oblyp_d"}, // DFT-D2
+    {"XC_GGA_XC_HCTH_407P", "hcth_407p"},
+    {"XC_GGA_XC_HCTH_P76", "hcth_p76"},
+    {"XC_GGA_XC_HCTH_P14", "hcth_p14"},
+    {"XC_GGA_XC_B97_GGA1", "b97_gga1"},
+    {"XC_GGA_XC_KT2", "kt2"},
+    {"XC_GGA_XC_TH1", "th1"},
+    {"XC_GGA_XC_TH2", "th2"},
+    {"XC_GGA_XC_TH3", "th3"},
+    {"XC_GGA_XC_TH4", "th4"},
+    {"XC_GGA_XC_HCTH_93", "hcth_93"},
+    {"XC_GGA_XC_HCTH_120", "hcth_120"},
+    {"XC_GGA_XC_HCTH_147", "hcth_147"},
+    {"XC_GGA_XC_HCTH_407", "hcth_407"},
+    {"XC_GGA_XC_EDF1", "edf1"},
+    {"XC_GGA_XC_XLYP", "xlyp"},
+    {"XC_GGA_XC_KT1", "kt1"},
+    {"XC_GGA_XC_B97_D", "b97_d"}, // DFT-D2?
+    {"XC_GGA_XC_PBE1W", "pbe1w"},
+    {"XC_GGA_XC_MPWLYP1W", "mpwlyp1w"},
+    {"XC_GGA_XC_PBELYP1W", "pbelyp1w"},
+    {"XC_HYB_LDA_XC_LDA0", "lda0"},
+    {"XC_HYB_LDA_XC_CAM_LDA0", "cam_lda0"},
+    {"XC_GGA_XC_NCAP", "ncap"},
+    {"XC_GGA_XC_MOHLYP", "mohlyp"},
+    {"XC_GGA_XC_MOHLYP2", "mohlyp2"},
+    {"XC_GGA_XC_TH_FL", "th_fl"},
+    {"XC_GGA_XC_TH_FC", "th_fc"},
+    {"XC_GGA_XC_TH_FCFO", "th_fcfo"},
+    {"XC_GGA_XC_TH_FCO", "th_fco"},
+    {"XC_MGGA_XC_CC06", "cc06"},
+    {"XC_MGGA_XC_TPSSLYP1W", "tpsslyp1w"},
+    {"XC_MGGA_XC_B97M_V", "b97m_v"},
+    {"XC_GGA_XC_VV10", "vv10"},
+    {"XC_LDA_XC_KSDT", "ksdt"},
+    {"XC_HYB_GGA_XC_B97_1P", "b97_1p"},
+    {"XC_HYB_GGA_XC_PBE_MOL0", "pbe_mol0"},
+    {"XC_HYB_GGA_XC_PBE_SOL0", "pbe_sol0"},
+    {"XC_HYB_GGA_XC_PBEB0", "pbeb0"},
+    {"XC_HYB_GGA_XC_PBE_MOLB0", "pbe_molb0"},
+    {"XC_GGA_XC_BEEFVDW", "beefvdw"},
+    {"XC_MGGA_XC_HLE17", "hle17"},
+    {"XC_HYB_GGA_XC_PBE50", "pbe50"},
+    {"XC_HYB_GGA_XC_HFLYP", "hflyp"},
+    {"XC_HYB_GGA_XC_B3P86_NWCHEM", "b3p86_nwchem"},
+    {"XC_LDA_XC_CORRKSDT", "corrksdt"},
+    {"XC_HYB_GGA_XC_RELPBE0", "relpbe0"},
+    {"XC_GGA_XC_B97_3C", "b97_3c"},
+    {"XC_HYB_MGGA_XC_BR3P86", "br3p86"},
+    {"XC_HYB_GGA_XC_CASE21", "case21"},
+    {"XC_HYB_GGA_XC_PBE_2X", "pbe_2x"},
+    {"XC_HYB_GGA_XC_PBE38", "pbe38"},
+    {"XC_HYB_GGA_XC_B3LYP3", "b3lyp3"},
+    {"XC_HYB_GGA_XC_CAM_O3LYP", "cam_o3lyp"},
+    {"XC_HYB_MGGA_XC_TPSS0", "tpss0"},
+    {"XC_HYB_MGGA_XC_B94_HYB", "b94_hyb"},
+    {"XC_HYB_GGA_XC_WB97X_D3", "wb97x_d3"}, // DFT-D3(0)
+    {"XC_HYB_GGA_XC_LC_BLYP", "lc_blyp"},
+    {"XC_HYB_GGA_XC_B3PW91", "b3pw91"},
+    {"XC_HYB_GGA_XC_B3LYP", "b3lyp"},
+    {"XC_HYB_GGA_XC_B3P86", "b3p86"},
+    {"XC_HYB_GGA_XC_O3LYP", "o3lyp"},
+    {"XC_HYB_GGA_XC_MPW1K", "mpw1k"},
+    {"XC_HYB_GGA_XC_PBEH", "pbeh"},
+    {"XC_HYB_GGA_XC_B97", "b97"},
+    {"XC_HYB_GGA_XC_B97_1", "b97_1"},
+    {"XC_HYB_GGA_XC_APF", "apf"},
+    {"XC_HYB_GGA_XC_B97_2", "b97_2"},
+    {"XC_HYB_GGA_XC_X3LYP", "x3lyp"},
+    {"XC_HYB_GGA_XC_B1WC", "b1wc"},
+    {"XC_HYB_GGA_XC_B97_K", "b97_k"},
+    {"XC_HYB_GGA_XC_B97_3", "b97_3"},
+    {"XC_HYB_GGA_XC_MPW3PW", "mpw3pw"},
+    {"XC_HYB_GGA_XC_B1LYP", "b1lyp"},
+    {"XC_HYB_GGA_XC_B1PW91", "b1pw91"},
+    {"XC_HYB_GGA_XC_MPW1PW", "mpw1pw"},
+    {"XC_HYB_GGA_XC_MPW3LYP", "mpw3lyp"},
+    {"XC_HYB_GGA_XC_SB98_1A", "sb98_1a"},
+    {"XC_HYB_GGA_XC_SB98_1B", "sb98_1b"},
+    {"XC_HYB_GGA_XC_SB98_1C", "sb98_1c"},
+    {"XC_HYB_GGA_XC_SB98_2A", "sb98_2a"},
+    {"XC_HYB_GGA_XC_SB98_2B", "sb98_2b"},
+    {"XC_HYB_GGA_XC_SB98_2C", "sb98_2c"},
+    {"XC_HYB_GGA_XC_HSE03", "hse03"},
+    {"XC_HYB_GGA_XC_HSE06", "hse06"},
+    {"XC_HYB_GGA_XC_HJS_PBE", "hjs_pbe"},
+    {"XC_HYB_GGA_XC_HJS_PBE_SOL", "hjs_pbe_sol"},
+    {"XC_HYB_GGA_XC_HJS_B88", "hjs_b88"},
+    {"XC_HYB_GGA_XC_HJS_B97X", "hjs_b97x"},
+    {"XC_HYB_GGA_XC_CAM_B3LYP", "cam_b3lyp"},
+    {"XC_HYB_GGA_XC_TUNED_CAM_B3LYP", "tuned_cam_b3lyp"},
+    {"XC_HYB_GGA_XC_BHANDH", "bhandh"},
+    {"XC_HYB_GGA_XC_BHANDHLYP", "bhandhlyp"},
+    {"XC_HYB_GGA_XC_MB3LYP_RC04", "mb3lyp_rc04"},
+    {"XC_HYB_MGGA_XC_B88B95", "b88b95"},
+    {"XC_HYB_MGGA_XC_B86B95", "b86b95"},
+    {"XC_HYB_MGGA_XC_PW86B95", "pw86b95"},
+    {"XC_HYB_MGGA_XC_BB1K", "bb1k"},
+    {"XC_HYB_MGGA_XC_MPW1B95", "mpw1b95"},
+    {"XC_HYB_MGGA_XC_MPWB1K", "mpwb1k"},
+    {"XC_HYB_MGGA_XC_X1B95", "x1b95"},
+    {"XC_HYB_MGGA_XC_XB1K", "xb1k"},
+    {"XC_HYB_MGGA_XC_PW6B95", "pw6b95"},
+    {"XC_HYB_MGGA_XC_PWB6K", "pwb6k"},
+    {"XC_HYB_GGA_XC_MPWLYP1M", "mpwlyp1m"},
+    {"XC_HYB_GGA_XC_REVB3LYP", "revb3lyp"},
+    {"XC_HYB_GGA_XC_CAMY_BLYP", "camy_blyp"},
+    {"XC_HYB_GGA_XC_PBE0_13", "pbe0_13"},
+    {"XC_HYB_MGGA_XC_TPSSH", "tpssh"},
+    {"XC_HYB_MGGA_XC_REVTPSSH", "revtpssh"},
+    {"XC_HYB_GGA_XC_B3LYPS", "b3lyps"},
+    {"XC_HYB_GGA_XC_QTP17", "qtp17"},
+    {"XC_HYB_GGA_XC_B3LYP_MCM1", "b3lyp_mcm1"},
+    {"XC_HYB_GGA_XC_B3LYP_MCM2", "b3lyp_mcm2"},
+    {"XC_HYB_GGA_XC_WB97", "wb97"},
+    {"XC_HYB_GGA_XC_WB97X", "wb97x"},
+    {"XC_HYB_GGA_XC_LRC_WPBEH", "lrc_wpbeh"},
+    {"XC_HYB_GGA_XC_WB97X_V", "wb97x_v"},
+    {"XC_HYB_GGA_XC_LCY_PBE", "lcy_pbe"},
+    {"XC_HYB_GGA_XC_LCY_BLYP", "lcy_blyp"},
+    {"XC_HYB_GGA_XC_LC_VV10", "lc_vv10"},
+    {"XC_HYB_GGA_XC_CAMY_B3LYP", "camy_b3lyp"},
+    {"XC_HYB_GGA_XC_WB97X_D", "wb97x_d"}, // DFT-D2
+    {"XC_HYB_GGA_XC_HPBEINT", "hpbeint"},
+    {"XC_HYB_GGA_XC_LRC_WPBE", "lrc_wpbe"},
+    {"XC_HYB_GGA_XC_B3LYP5", "b3lyp5"},
+    {"XC_HYB_GGA_XC_EDF2", "edf2"},
+    {"XC_HYB_GGA_XC_CAP0", "cap0"},
+    {"XC_HYB_GGA_XC_LC_WPBE", "lc_wpbe"},
+    {"XC_HYB_GGA_XC_HSE12", "hse12"},
+    {"XC_HYB_GGA_XC_HSE12S", "hse12s"},
+    {"XC_HYB_GGA_XC_HSE_SOL", "hse_sol"},
+    {"XC_HYB_GGA_XC_CAM_QTP_01", "cam_qtp_01"},
+    {"XC_HYB_GGA_XC_MPW1LYP", "mpw1lyp"},
+    {"XC_HYB_GGA_XC_MPW1PBE", "mpw1pbe"},
+    {"XC_HYB_GGA_XC_KMLYP", "kmlyp"},
+    {"XC_HYB_GGA_XC_LC_WPBE_WHS", "lc_wpbe_whs"},
+    {"XC_HYB_GGA_XC_LC_WPBEH_WHS", "lc_wpbeh_whs"},
+    {"XC_HYB_GGA_XC_LC_WPBE08_WHS", "lc_wpbe08_whs"},
+    {"XC_HYB_GGA_XC_LC_WPBESOL_WHS", "lc_wpbesol_whs"},
+    {"XC_HYB_GGA_XC_CAM_QTP_00", "cam_qtp_00"},
+    {"XC_HYB_GGA_XC_CAM_QTP_02", "cam_qtp_02"},
+    {"XC_HYB_GGA_XC_LC_QTP", "lc_qtp"},
+    {"XC_HYB_GGA_XC_BLYP35", "blyp35"},
+    {"XC_HYB_MGGA_XC_WB97M_V", "wb97m_v"},
+    {"XC_LDA_XC_1D_EHWLRG_1", "1d_ehwlrg_1"},
+    {"XC_LDA_XC_1D_EHWLRG_2", "1d_ehwlrg_2"},
+    {"XC_LDA_XC_1D_EHWLRG_3", "1d_ehwlrg_3"},
+    {"XC_GGA_XC_HLE16", "hle16"},
+    {"XC_LDA_XC_LP_A", "lp_a"},
+    {"XC_LDA_XC_LP_B", "lp_b"},
+    {"XC_HYB_MGGA_XC_B0KCIS", "b0kcis"},
+    {"XC_MGGA_XC_LP90", "lp90"},
+    {"XC_HYB_MGGA_XC_MPW1KCIS", "mpw1kcis"},
+    {"XC_HYB_MGGA_XC_MPWKCIS1K", "mpwkcis1k"},
+    {"XC_HYB_MGGA_XC_PBE1KCIS", "pbe1kcis"},
+    {"XC_HYB_MGGA_XC_TPSS1KCIS", "tpss1kcis"},
+    {"XC_HYB_GGA_XC_B5050LYP", "b5050lyp"},
+    {"XC_LDA_XC_GDSMFB", "gdsmfb"},
+    {"XC_GGA_XC_KT3", "kt3"},
+    {"XC_HYB_LDA_XC_BN05", "bn05"},
+    {"XC_HYB_GGA_XC_LB07", "lb07"},
+    {"XC_HYB_MGGA_XC_B98", "b98"},
+    {"XC_LDA_XC_TIH", "tih"},
+    {"XC_HYB_GGA_XC_APBE0", "apbe0"},
+    {"XC_HYB_GGA_XC_HAPBE", "hapbe"},
+    {"XC_HYB_GGA_XC_RCAM_B3LYP", "rcam_b3lyp"},
+    {"XC_HYB_GGA_XC_WC04", "wc04"},
+    {"XC_HYB_GGA_XC_WP04", "wp04"},
+    {"XC_HYB_GGA_XC_CAMH_B3LYP", "camh_b3lyp"},
+    {"XC_HYB_GGA_XC_WHPBE0", "whpbe0"},
+    {"XC_HYB_GGA_XC_LC_BLYP_EA", "lc_blyp_ea"},
+    {"XC_HYB_GGA_XC_LC_BOP", "lc_bop"},
+    {"XC_HYB_GGA_XC_LC_PBEOP", "lc_pbeop"},
+    {"XC_HYB_GGA_XC_LC_BLYPR", "lc_blypr"},
+    {"XC_HYB_GGA_XC_MCAM_B3LYP", "mcam_b3lyp"},
+    {"XC_MGGA_XC_VCML_RVV10", "vcml_rvv10"},
+    {"XC_HYB_MGGA_XC_GAS22", "gas22"},
+    {"XC_HYB_MGGA_XC_R2SCANH", "r2scanh"},
+    {"XC_HYB_MGGA_XC_R2SCAN0", "r2scan0"},
+    {"XC_HYB_MGGA_XC_R2SCAN50", "r2scan50"},
+    {"XC_HYB_GGA_XC_CAM_PBEH", "cam_pbeh"},
+    {"XC_HYB_GGA_XC_CAMY_PBEH", "camy_pbeh"},
+    {"XC_HYB_MGGA_XC_EDMGGAH", "edmggah"},
+    {"XC_HYB_MGGA_XC_LC_TMLYP", "lc_tmlyp"},
+};
+const std::map<std::string, std::string> xcname_libxc_xplusc_ = {
+    {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
+    {"XC_GGA_X_HCTH_A+XC_GGA_C_HCTH_A", "hcth_a"},
+    {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
+    {"XC_GGA_X_Q2D+XC_GGA_C_Q2D", "q2d"},
+    {"XC_GGA_X_PBE_MOL+XC_GGA_C_PBE_MOL", "pbe_mol"},
+    {"XC_GGA_X_PBEINT+XC_GGA_C_PBEINT", "pbeint"},
+    {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12_sx"},
+    {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
+    {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
+    {"XC_GGA_X_B88+XC_MGGA_C_B88", "b88"},
+    {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
+    {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbe_sol"},
+    {"XC_GGA_X_AM05+XC_GGA_C_AM05", "am05"},
+    {"XC_GGA_X_XPBE+XC_GGA_C_XPBE", "xpbe"},
+    {"XC_GGA_X_RGE2+XC_GGA_C_RGE2", "rge2"},
+    {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
+    {"XC_GGA_X_APBE+XC_GGA_C_APBE", "apbe"},
+    {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
+    {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06_l"},
+    {"XC_HYB_MGGA_X_TAU_HCTH+XC_GGA_C_TAU_HCTH", "tau_hcth"},
+    {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
+    {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
+    {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11_l"},
+    {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12_l"},
+    {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12_sx"},
+    {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15_l"},
+    {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
+    {"XC_GGA_X_PBEFE+XC_GGA_C_PBEFE", "pbefe"},
+    {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
+    {"XC_HYB_MGGA_X_BMK+XC_GGA_C_BMK", "bmk"},
+    {"XC_MGGA_X_REVM06_L+XC_MGGA_C_REVM06_L", "revm06_l"},
+    {"XC_HYB_MGGA_X_M08_HX+XC_MGGA_C_M08_HX", "m08_hx"},
+    {"XC_HYB_MGGA_X_M08_SO+XC_MGGA_C_M08_SO", "m08_so"},
+    {"XC_HYB_MGGA_X_M11+XC_MGGA_C_M11", "m11"},
+    {"XC_GGA_X_CHACHIYO+XC_GGA_C_CHACHIYO", "chachiyo"},
+    {"XC_HYB_MGGA_X_REVM11+XC_MGGA_C_REVM11", "revm11"},
+    {"XC_HYB_MGGA_X_REVM06+XC_MGGA_C_REVM06", "revm06"},
+    {"XC_HYB_MGGA_X_M06_SX+XC_MGGA_C_M06_SX", "m06_sx"},
+    {"XC_GGA_X_PBE_GAUSSIAN+XC_GGA_C_PBE_GAUSSIAN", "pbe_gaussian"},
+    {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11_x"},
+    {"XC_HYB_MGGA_X_M05+XC_MGGA_C_M05", "m05"},
+    {"XC_HYB_MGGA_X_M05_2X+XC_MGGA_C_M05_2X", "m05_2x"},
+    {"XC_HYB_MGGA_X_M06_HF+XC_MGGA_C_M06_HF", "m06_hf"},
+    {"XC_HYB_MGGA_X_M06+XC_MGGA_C_M06", "m06"},
+    {"XC_HYB_MGGA_X_M06_2X+XC_MGGA_C_M06_2X", "m06_2x"},
+    {"XC_MGGA_X_RSCAN+XC_MGGA_C_RSCAN", "rscan"},
+    {"XC_MGGA_X_R2SCAN+XC_MGGA_C_R2SCAN", "r2scan"},
+    {"XC_GGA_X_SG4+XC_GGA_C_SG4", "sg4"},
+    {"XC_MGGA_X_TM+XC_MGGA_C_TM", "tm"},
+    {"XC_MGGA_X_REVSCAN+XC_MGGA_C_REVSCAN", "revscan"},
+    {"XC_MGGA_X_REGTPSS+XC_GGA_C_REGTPSS", "regtpss"},
+    {"XC_MGGA_X_R2SCAN01+XC_MGGA_C_R2SCAN01", "r2scan01"},
+    {"XC_MGGA_X_RPPSCAN+XC_MGGA_C_RPPSCAN", "rppscan"},
+    {"XC_MGGA_X_REVTM+XC_MGGA_C_REVTM", "revtm"},
+    {"XC_MGGA_X_SCANL+XC_MGGA_C_SCANL", "scanl"},
+    {"XC_MGGA_X_MGGAC+XC_GGA_C_MGGAC", "mggac"},
+    {"XC_MGGA_X_R2SCANL+XC_MGGA_C_R2SCANL", "r2scanl"},
+    {"XC_GGA_X_B88+XC_GGA_C_LYP", "blyp"},
+    {"XC_GGA_X_B88+XC_GGA_C_P86", "bp86"},
+    {"XC_GGA_X_PW91+XC_GGA_C_PW91", "pw91"},
+    {"XC_GGA_X_PBE+XC_GGA_C_PBE", "pbe"},
+    {"XC_GGA_X_PBE_SOL+XC_GGA_C_PBE_SOL", "pbesol"},
+    {"XC_MGGA_X_PKZB+XC_MGGA_C_PKZB", "pkzb"},
+    {"XC_MGGA_X_TPSS+XC_MGGA_C_TPSS", "tpss"},
+    {"XC_MGGA_X_REVTPSS+XC_MGGA_C_REVTPSS", "revtpss"},
+    {"XC_MGGA_X_SCAN+XC_MGGA_C_SCAN", "scan"},
+    {"XC_GGA_X_SOGGA+XC_GGA_C_PBE", "sogga"},
+    {"XC_MGGA_X_BLOC+XC_MGGA_C_TPSSLOC", "bloc"},
+    {"XC_GGA_X_OPTX+XC_GGA_C_LYP", "olyp"},
+    {"XC_GGA_X_RPBE+XC_GGA_C_PBE", "rpbe"},
+    {"XC_GGA_X_B88+XC_GGA_C_PBE", "bpbe"},
+    {"XC_GGA_X_MPW91+XC_GGA_C_PW91", "mpw91"},
+    {"XC_MGGA_X_MS0+XC_GGA_C_REGTPSS", "ms0"},
+    {"XC_MGGA_X_MS1+XC_GGA_C_REGTPSS", "ms1"},
+    {"XC_MGGA_X_MS2+XC_GGA_C_REGTPSS", "ms2"},
+    {"XC_HYB_MGGA_X_MS2H+XC_GGA_C_REGTPSS", "ms2h"},
+    {"XC_MGGA_X_MVS+XC_GGA_C_REGTPSS", "mvs"},
+    {"XC_HYB_MGGA_X_MVSH+XC_GGA_C_REGTPSS", "mvsh"},
+    {"XC_GGA_X_SOGGA11+XC_GGA_C_SOGGA11", "sogga11"},
+    {"XC_HYB_GGA_X_SOGGA11_X+XC_GGA_C_SOGGA11_X", "sogga11-x"},
+    {"XC_HYB_MGGA_X_DLDF+XC_MGGA_C_DLDF", "dldf"},
+    {"XC_GGA_X_GAM+XC_GGA_C_GAM", "gam"},
+    {"XC_MGGA_X_M06_L+XC_MGGA_C_M06_L", "m06-l"},
+    {"XC_MGGA_X_M11_L+XC_MGGA_C_M11_L", "m11-l"},
+    {"XC_MGGA_X_MN12_L+XC_MGGA_C_MN12_L", "mn12-l"},
+    {"XC_MGGA_X_MN15_L+XC_MGGA_C_MN15_L", "mn15-l"},
+    {"XC_GGA_X_N12+XC_GGA_C_N12", "n12"},
+    {"XC_HYB_GGA_X_N12_SX+XC_GGA_C_N12_SX", "n12-sx"},
+    {"XC_HYB_MGGA_X_MN12_SX+XC_MGGA_C_MN12_SX", "mn12-sx"},
+    {"XC_HYB_MGGA_X_MN15+XC_MGGA_C_MN15", "mn15"},
+    {"XC_MGGA_X_MBEEF+XC_GGA_C_PBE_SOL", "mbeef"},
+    {"XC_HYB_MGGA_X_SCAN0+XC_MGGA_C_SCAN", "scan0"},
+    {"XC_GGA_X_PBE+XC_GGA_C_OP_PBE", "pbeop"},
+    {"XC_GGA_X_B88+XC_GGA_C_OP_B88", "bop"}
+};
+
+void _xcname_libxc_xplusc(const std::string& xcpattern, std::string& xname)
+{
+    std::vector<std::string> xc_words = FmtCore::split(xcpattern, "+");
+    std::for_each(xc_words.begin(), xc_words.end(), [](std::string& s) {
+            s = (FmtCore::startswith(s, "XC_")? s: "XC_" + s); }); // add XC_ if not present
+    assert(xc_words.size() == 2);
+
+    std::vector<std::string> words = FmtCore::split(xc_words[0], "_");
+    const std::string key = (words[2] == "X")? 
+        xc_words[0] + "+" + xc_words[1]: xc_words[1] + "+" + xc_words[0];
+
+    if (xcname_libxc_xplusc_.find(key) != xcname_libxc_xplusc_.end()) {
+        xname = xcname_libxc_xplusc_.at(key);
+    } else {
+        ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xplusc",
+                                    "XC's LibXC-notation on `" + xcpattern + "` not recognized");
+    }
+}
+
+void _xcname_libxc_xc(const std::string& xcpattern, std::string& xname)
+{
+    // add XC_ if not present
+    const std::string key = FmtCore::startswith(xcpattern, "XC_")? xcpattern: "XC_" + xcpattern;
+
+    if (xcname_libxc_xc_.find(key) != xcname_libxc_xc_.end()) {
+        xname = xcname_libxc_xc_.at(key);
+    } else {
+        ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::xcname_libxc_xc",
+                                    "XC's LibXC-notation on `" + xcpattern + "` not recognized");
+    }
+}
+
+void _xcname_libxc(const std::string& xcpattern, std::string& xname)
+{
+    if (xcpattern.find("+") != std::string::npos) {
+        _xcname_libxc_xplusc(xcpattern, xname);
+    } else {
+        _xcname_libxc_xc(xcpattern, xname);
+    }
+}
+
+std::string vdw::Vdwd3Parameters::dftd3_xc_name(const std::string& xcpattern) const
+{
+    std::string xcname = xcpattern;
+    const std::regex pattern("(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)");
+    // as long as there is piece in xcpattern that can match, we can search for the corresponding name
+    if (std::regex_search(xcpattern, pattern)) {
+        _xcname_libxc(xcpattern, xcname);
+    }
+    return xcname;
+}
+
+/**
+import os
+import re
+def read_xc_func_h(fn):
+    with open(fn) as f:
+        lines = f.readlines()
+    out = {}
+    for line in lines:
+        words = line.strip().split()
+        xc, xcid = words[1], int(words[2])
+        xc_annos = ' '.join(words[4:-1])
+        out[xc] = {'id': xcid, 'annos': xc_annos}
+    return out
+
+def sort_xc(xc_data):
+    '''Sort the xc functionals into x, c, xc, k functionals.
+    
+    Parameters
+    ----------
+    xc_data : dict
+        from function read_xc_func_h
+    
+    Returns
+    -------
+    dict, dict, dict, dict
+        The dictionaries of x, c, xc, k functionals, whose keys are the
+        like LDA, GGA, MGGA, HYB, HYB_LDA, HYB_GGA, HYB_MGGA, values are
+        the dictionaries of the functionals, whose keys are the conventional
+        xc name, values include approx, annos, id, full.
+    '''
+    x, c, xc, k = {}, {}, {}, {}
+    dictmap = {'X': x, 'C': c, 'XC': xc, 'K': k}
+    xcpat = r'XC_(LDA|GGA|MGGA|HYB|HYB_LDA|HYB_GGA|HYB_MGGA)_(X|C|XC|K)_(.*)'
+    for xc_name, data in xc_data.items():
+        m = re.match(xcpat, xc_name)
+        if m is None:
+            print('Warning: cannot match', xc_name)
+            continue
+        approx, type_, name = m.groups()
+        dictmap[type_][name] = {'approx': approx, 'annos': data['annos'],
+                                'id': data['id'], 'full': xc_name}
+    return x, c, xc, k
+
+def pair_xc(x, c):
+    '''
+    Pair the x and c functionals.
+    
+    Parameters
+    ----------
+    x : dict
+        The dictionary of x functionals, whose keys are the conventional
+        xc name, values include approx, annos, id, full.
+    
+    c : dict
+        the same as x
+    
+    Returns
+    -------
+    dict, dict
+        The dictionary of paired and unpaired x and c functionals, whose keys are the
+        conventional xc name, values are the dictionary of x and c functionals.
+    '''
+    paired, unpaired = {}, {}
+    for xc_name, data in x.items():
+        if xc_name in c:
+            paired[xc_name] = {'x': data, 'c': c[xc_name]}
+        else:
+            unpaired[xc_name] = data
+    return paired, unpaired
+
+def xc_to_stdmap(xc, conventional_lower=True):
+    '''print the xc in the way of c++ std::map<std::string, std::string>.
+    
+    Parameters
+    ----------
+    xc : dict
+        The dictionary of xc functionals, whose keys are the conventional
+        xc name, values include approx, annos, id, full.
+    conventional_lower : bool
+        Whether to convert the conventional name to lower case.
+    
+    Returns
+    -------
+    str
+        The string of c++ code, std::map<std::string, std::string> mapping
+        the full name of xc to its conventional name.
+    '''
+    out = 'const std::map<std::string, std::string> xcname_libxc_xc_ = {\n'
+    for name, data in xc.items():
+        name = name.lower() if conventional_lower else name
+        out += '    {"%s", "%s"},\n' % (data['full'], name)
+    out += '};\n'
+    return out
+    
+def paired_xc_to_stdmap(pairs, conventional_lower=True):
+    '''print the xc in the way of c++ std::map<std::string, std::string>.
+    
+    Parameters
+    ----------
+    pairs : dict
+        The dictionary of xc functionals, whose keys are the conventional
+        xc name, values include approx, annos, id, full.
+    conventional_lower : bool
+        Whether to convert the conventional name to lower case.
+    
+    Returns
+    -------
+    str
+        The string of c++ code, std::map<std::string, std::string> mapping
+        the full name of xc to its conventional name.
+    '''
+    out = 'const std::map<std::string, std::string> xcname_libxc_xplusc_ = {\n'
+    for name, data in pairs.items():
+        name = name.lower() if conventional_lower else name
+        plus = f'{data["x"]["full"]}+{data["c"]["full"]}'
+        out += '    {"%s", "%s"},\n' % (plus, name)
+        # sulp = f'{data["c"]["full"]}+{data["x"]["full"]}'
+        # out += '    {"%s", "%s"},\n' % (sulp, name)
+    out += '};\n'
+    return out
+
+def special_x_and_c(x, c):
+    '''Special pairings of x and c functionals. The following data sheet is 
+    from Pyscf: 
+    https://github.com/pyscf/pyscf/blob/master/pyscf/dft/xcfun.py
+    Thanks for pointing out the bug by @QuantumMiska and the help from wsr (@hebrewsnabla)
+    
+    
+    Parameters
+    ----------
+    x : dict
+        The dictionary of x functionals, whose keys are the conventional
+        xc name, values include approx, annos, id, full.
+    
+    c : dict
+        the same as x
+    
+    Returns
+    -------
+    dict
+        The dictionary of special pairings of x and c functionals.
+    '''
+    DATA = {
+        'BLYP'     : 'B88,LYP',
+        'BP86'     : 'B88,P86',
+        'PW91'     : 'PW91,PW91',
+        'PBE'      : 'PBE,PBE',
+        'REVPBE'   : 'REVPBE,PBE',
+        'PBESOL'   : 'PBE_SOL,PBE_SOL',
+        'PKZB'     : 'PKZB,PKZB',
+        'TPSS'     : 'TPSS,TPSS',
+        'REVTPSS'  : 'REVTPSS,REVTPSS',
+        'SCAN'     : 'SCAN,SCAN',
+        'SOGGA'    : 'SOGGA,PBE',
+        'BLOC'     : 'BLOC,TPSSLOC',
+        'OLYP'     : 'OPTX,LYP',
+        'RPBE'     : 'RPBE,PBE',
+        'BPBE'     : 'B88,PBE',
+        'MPW91'    : 'MPW91,PW91',
+        'HFLYP'    : 'HF,LYP',
+        'HFPW92'   : 'HF,PWMOD',
+        'SPW92'    : 'SLATER,PWMOD',
+        'SVWN'     : 'SLATER,VWN',
+        'MS0'      : 'MS0,REGTPSS',
+        'MS1'      : 'MS1,REGTPSS',
+        'MS2'      : 'MS2,REGTPSS',
+        'MS2H'     : 'MS2H,REGTPSS',
+        'MVS'      : 'MVS,REGTPSS',
+        'MVSH'     : 'MVSH,REGTPSS',
+        'SOGGA11'  : 'SOGGA11,SOGGA11',
+        'SOGGA11-X': 'SOGGA11_X,SOGGA11_X',
+        'KT1'      : 'KT1X,VWN',
+        'DLDF'     : 'DLDF,DLDF',
+        'GAM'      : 'GAM,GAM',
+        'M06-L'    : 'M06_L,M06_L',
+        'M11-L'    : 'M11_L,M11_L',
+        'MN12-L'   : 'MN12_L,MN12_L',
+        'MN15-L'   : 'MN15_L,MN15_L',
+        'N12'      : 'N12,N12',
+        'N12-SX'   : 'N12_SX,N12_SX',
+        'MN12-SX'  : 'MN12_SX,MN12_SX',
+        'MN15'     : 'MN15,MN15',
+        'MBEEF'    : 'MBEEF,PBE_SOL',
+        'SCAN0'    : 'SCAN0,SCAN',
+        'PBEOP'    : 'PBE,OP_PBE',
+        'BOP'      : 'B88,OP_B88',
+    }
+    paired = {}
+    for name, data in DATA.items():
+        xname, cname = data.split(',')
+        if xname in x and cname in c:
+            paired[name] = {'x': x[xname], 'c': c[cname]}
+        else:
+            print(f'Warning: {name} not found in x or c: {xname}, {cname}')
+    return paired
+
+def print_xc(xc):
+    print(f'{"Name":20s} {"Full":30s} {"Appr":10s} {"Annos"}')
+    for name, data in xc.items():
+        print(f'{name:20s} {data["full"]:30s} {data["approx"]:10s} {data["annos"]}')
+
+if __name__ == '__main__':
+    libxc = '/root/soft/libxc/libxc-6.2.2'
+    f = 'src/xc_funcs.h'
+    xc_data = read_xc_func_h(os.path.join(libxc, f))
+    x, c, xc, k = sort_xc(xc_data)
+    pairs, others = pair_xc(x, c)
+    special = special_x_and_c(x, c)
+    # print(xc_to_stdmap(xc))
+    # print(paired_xc_to_stdmap(pairs))
+    # print_xc(others)
+    print(paired_xc_to_stdmap(special))
+ */
+#endif // DFTD3_XCNAME_H_
diff --git a/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp
new file mode 100644
index 0000000000..2f4d1ac1fa
--- /dev/null
+++ b/source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp
@@ -0,0 +1,598 @@
+/**
+ * Intro
+ * -----
+ * This file stores XC dependent DFT-D3 parameters for Grimme-D3
+ * dispersion correction.
+ * 
+ * Supported forms:
+ * 
+ * DFT-D3(0): zero-damping
+ * DFT-D3(BJ): Becke-Johnson damping
+ * DFT-D3M(0): zero-damping with modified damping function
+ * DFT-D3M(BJ): Becke-Johnson damping with modified damping function
+ * 
+ * A detailed introduction of undamped, and BJ damping, the modified 
+ * damping can be found in DFT-D3 software manual, see:
+ * https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/man.pdf
+ *
+ * Other excellent learning materials (where you can find expression
+ * of both DFT-D2 and DFT-D3):
+ * DFT-D2: https://www.vasp.at/wiki/index.php/DFT-D2
+ * DFT-D3: https://www.vasp.at/wiki/index.php/DFT-D3
+ * 
+ * Usage
+ * -----
+ * call function DFTD3::search(xc, method, param) to get the DFT-D3 parameters
+ * for the given XC functional. The obtained param should be a std::vector<double>,
+ * in which the first 9 elements are the DFT-D3 parameters:
+ * 's6', 'sr6', 'a1', 's8', 'sr8', 'a2', 's9', 'alp', 'bet'
+ * 
+ * ParamNotFoundError
+ * ------------------
+ * If the requested D3 parameters of XC are not found, then the ABACUS will 
+ * WARNING_QUIT with the message "DFT-D3 parameters for XC not found".
+ * 
+ * Other dispersion correction
+ * ---------------------------
+ * there are other kinds of dispersion correction, such as the xc VV09, VV10,
+ * and rVV10, and the vdw-DF family nonlocal dispersion correction. They will
+ * be mixed directly with the correlation and exchange part, which act 
+ * differently from the DFT-D2 and D3 methods.
+ * 
+ * Special: Omega-B97 family
+ * -------------------------
+ * (thanks for help and discussion with @hhebrewsnabla and @moolawooda)
+ * wB97 XC family is special, their DFT-D3 supports are quite complicated.
+ * 
+ * wB97          long-range exx with B97
+ * wB97X         wB97 with additional short-range exx
+ * wB97X-D       wB97X_D from libXC with DFTD2, not in DFTD3 framework
+ * wB97X-D3      wB97X_D3 from libXC with DFTD3(0)
+ * wB97X-D3(BJ)  wB97X_V from libXC with DFTD3(BJ)
+ * wB97X-V       with VV10, not in DFTD3 framework
+ * wB97M-V       with VV10, not in DFTD3 framework
+ * 
+ * Recommended: http://bbs.keinsci.com/thread-19076-1-1.html
+ * Related information from Pyscf Github repo: 
+ * https://github.com/pyscf/pyscf/issues/2069
+ * 
+ */
+#include <map>
+#include <string>
+#include <vector>
+#include <iostream>
+#include <fstream>
+#include <cassert>
+#include <algorithm>
+#include "module_base/formatter.h"
+#include "module_base/tool_quit.h"
+#include "module_hamilt_general/module_vdw/vdwd3_parameters.h"
+
+// DFT-D3(BJ)
+const std::map<std::string, std::vector<double>> bj = {
+    {"bp", {1.0, 0.3946, 0.3946, 3.2822, 4.8516, 4.8516, 1.0, 14.0, 0.0}},
+    {"blyp", {1.0, 0.4298, 0.4298, 2.6996, 4.2359, 4.2359, 1.0, 14.0, 0.0}},
+    {"revpbe", {1.0, 0.5238, 0.5238, 2.355, 3.5016, 3.5016, 1.0, 14.0, 0.0}},
+    {"rpbe", {1.0, 0.182, 0.182, 0.8318, 4.0094, 4.0094, 1.0, 14.0, 0.0}},
+    {"b97_d", {1.0, 0.5545, 0.5545, 2.2609, 3.2297, 3.2297, 1.0, 14.0, 0.0}},
+    {"b973c", {1.0, 0.37, 0.37, 1.5, 4.1, 4.1, 1.0, 14.0, 0.0}},
+    {"pbe", {1.0, 0.4289, 0.4289, 0.7875, 4.4407, 4.4407, 1.0, 14.0, 0.0}},
+    {"rpw86pbe", {1.0, 0.4613, 0.4613, 1.3845, 4.5062, 4.5062, 1.0, 14.0, 0.0}},
+    {"b3lyp", {1.0, 0.3981, 0.3981, 1.9889, 4.4211, 4.4211, 1.0, 14.0, 0.0}},
+    {"tpss", {1.0, 0.4535, 0.4535, 1.9435, 4.4752, 4.4752, 1.0, 14.0, 0.0}},
+    {"hf", {1.0, 0.3385, 0.3385, 0.9171, 2.883, 2.883, 1.0, 14.0, 0.0}},
+    {"tpss0", {1.0, 0.3768, 0.3768, 1.2576, 4.5865, 4.5865, 1.0, 14.0, 0.0}},
+    {"pbe0", {1.0, 0.4145, 0.4145, 1.2177, 4.8593, 4.8593, 1.0, 14.0, 0.0}},
+    {"hse06", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}},
+    {"hse", {1.0, 0.383, 0.383, 2.31, 5.685, 5.685, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE
+    {"revpbe38", {1.0, 0.4309, 0.4309, 1.476, 3.9446, 3.9446, 1.0, 14.0, 0.0}},
+    {"pw6b95", {1.0, 0.2076, 0.2076, 0.7257, 6.375, 6.375, 1.0, 14.0, 0.0}},
+    {"b2plyp", {0.64, 0.3065, 0.3065, 0.9147, 5.057, 5.057, 1.0, 14.0, 0.0}},
+    {"dsdblyp", {0.5, 0.0, 0.0, 0.213, 6.0519, 6.0519, 1.0, 14.0, 0.0}},
+    {"dsdblypfc", {0.5, 0.0009, 0.0009, 0.2112, 5.9807, 5.9807, 1.0, 14.0, 0.0}},
+    {"dodscan66", {0.3152, 0.0, 0.0, 0.0, 5.75, 5.75, 1.0, 14.0, 0.0}},
+    {"revdsdblyp", {0.5451, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
+    {"revdsdpbep86", {0.4377, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"revdsdpbeb95", {0.3686, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"revdsdpbe", {0.5746, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"revdodblyp", {0.6145, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
+    {"revdodpbep86", {0.477, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"revdodpbeb95", {0.4107, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"revdodpbe", {0.6067, 0.0, 0.0, 0.0, 5.5, 5.5, 1.0, 14.0, 0.0}},
+    {"bop", {1.0, 0.487, 0.487, 3.295, 3.5043, 3.5043, 1.0, 14.0, 0.0}},
+    {"mpwlyp", {1.0, 0.4831, 0.4831, 2.0077, 4.5323, 4.5323, 1.0, 14.0, 0.0}},
+    {"olyp", {1.0, 0.5299, 0.5299, 2.6205, 2.8065, 2.8065, 1.0, 14.0, 0.0}},
+    {"pbesol", {1.0, 0.4466, 0.4466, 2.9491, 6.1742, 6.1742, 1.0, 14.0, 0.0}},
+    {"bpbe", {1.0, 0.4567, 0.4567, 4.0728, 4.3908, 4.3908, 1.0, 14.0, 0.0}},
+    {"opbe", {1.0, 0.5512, 0.5512, 3.3816, 2.9444, 2.9444, 1.0, 14.0, 0.0}},
+    {"ssb", {1.0, -0.0952, -0.0952, -0.1744, 5.217, 5.217, 1.0, 14.0, 0.0}},
+    {"revssb", {1.0, 0.472, 0.472, 0.4389, 4.0986, 4.0986, 1.0, 14.0, 0.0}},
+    {"otpss", {1.0, 0.4634, 0.4634, 2.7495, 4.3153, 4.3153, 1.0, 14.0, 0.0}},
+    {"b3pw91", {1.0, 0.4312, 0.4312, 2.8524, 4.4693, 4.4693, 1.0, 14.0, 0.0}},
+    {"bhlyp", {1.0, 0.2793, 0.2793, 1.0354, 4.9615, 4.9615, 1.0, 14.0, 0.0}},
+    {"revpbe0", {1.0, 0.4679, 0.4679, 1.7588, 3.7619, 3.7619, 1.0, 14.0, 0.0}},
+    {"tpssh", {1.0, 0.4529, 0.4529, 2.2382, 4.655, 4.655, 1.0, 14.0, 0.0}},
+    {"mpw1b95", {1.0, 0.1955, 0.1955, 1.0508, 6.4177, 6.4177, 1.0, 14.0, 0.0}},
+    {"pwb6k", {1.0, 0.1805, 0.1805, 0.9383, 7.7627, 7.7627, 1.0, 14.0, 0.0}},
+    {"b1b95", {1.0, 0.2092, 0.2092, 1.4507, 5.5545, 5.5545, 1.0, 14.0, 0.0}},
+    {"bmk", {1.0, 0.194, 0.194, 2.086, 5.9197, 5.9197, 1.0, 14.0, 0.0}},
+    {"camb3lyp", {1.0, 0.3708, 0.3708, 2.0674, 5.4743, 5.4743, 1.0, 14.0, 0.0}},
+    {"lcwpbe", {1.0, 0.3919, 0.3919, 1.8541, 5.0897, 5.0897, 1.0, 14.0, 0.0}},
+    {"b2gpplyp", {0.56, 0.0, 0.0, 0.2597, 6.3332, 6.3332, 1.0, 14.0, 0.0}},
+    {"ptpss", {0.75, 0.0, 0.0, 0.2804, 6.5745, 6.5745, 1.0, 14.0, 0.0}},
+    {"pwpb95", {0.82, 0.0, 0.0, 0.2904, 7.3141, 7.3141, 1.0, 14.0, 0.0}},
+    {"hf_mixed", {1.0, 0.5607, 0.5607, 3.9027, 4.5622, 4.5622, 1.0, 14.0, 0.0}},
+    {"hf_sv", {1.0, 0.4249, 0.4249, 2.1849, 4.2783, 4.2783, 1.0, 14.0, 0.0}},
+    {"hf_minis", {1.0, 0.1702, 0.1702, 0.9841, 3.8506, 3.8506, 1.0, 14.0, 0.0}},
+    {"b3lyp_631gd", {1.0, 0.5014, 0.5014, 4.0672, 4.8409, 4.8409, 1.0, 14.0, 0.0}},
+    {"hcth120", {1.0, 0.3563, 0.3563, 1.0821, 4.3359, 4.3359, 1.0, 14.0, 0.0}},
+    {"dftb3", {1.0, 0.5719, 0.5719, 0.5883, 3.6017, 3.6017, 1.0, 14.0, 0.0}},
+    {"pw1pw", {1.0, 0.3807, 0.3807, 2.3363, 5.8844, 5.8844, 1.0, 14.0, 0.0}},
+    {"pwgga", {1.0, 0.2211, 0.2211, 2.691, 6.7278, 6.7278, 1.0, 14.0, 0.0}},
+    {"hsesol", {1.0, 0.465, 0.465, 2.9215, 6.2003, 6.2003, 1.0, 14.0, 0.0}},
+    {"hf3c", {1.0, 0.4171, 0.4171, 0.8777, 2.9149, 2.9149, 1.0, 14.0, 0.0}},
+    {"hf3cv", {1.0, 0.3063, 0.3063, 0.5022, 3.9856, 3.9856, 1.0, 14.0, 0.0}},
+    {"pbeh3c", {1.0, 0.486, 0.486, 0.0, 4.5, 4.5, 1.0, 14.0, 0.0}},
+    {"scan", {1.0, 0.538, 0.538, 0.0, 5.42, 5.42, 1.0, 14.0, 0.0}},
+    {"rscan", {1.0, 0.47023427, 0.47023427, 1.08859014, 5.73408312, 5.73408312, 1.0, 14.0, 0.0}},
+    {"r2scan", {1.0, 0.49484001, 0.49484001, 0.78981345, 5.73083694, 5.73083694, 1.0, 14.0, 0.0}},
+    {"r2scanh", {1.0, 0.4709, 0.4709, 1.1236, 5.9157, 5.9157, 1.0, 14.0, 0.0}},
+    {"r2scan0", {1.0, 0.4534, 0.4534, 1.1846, 5.8972, 5.8972, 1.0, 14.0, 0.0}},
+    {"r2scan50", {1.0, 0.4311, 0.4311, 1.3294, 5.924, 5.924, 1.0, 14.0, 0.0}},
+    {"wb97x_v", {1.0, 0.0, 0.0, 0.2641, 5.4959, 5.4959, 1.0, 14.0, 0.0}}, 
+    // NOTE: the key `wb97x_v` directly corresonding to HYB_GGA_XC_WB97X_V, which can be further
+    // employed to construct either wB97X-V with VV10, or wB97X-D3BJ with D3BJ. Here it is the D3BJ
+    // parameter of wB97X-D3BJ, instead of those of wB97X-V.
+    {"wb97m", {1.0, 0.566, 0.566, 0.3908, 3.128, 3.128, 1.0, 14.0, 0.0}},
+    {"b97m", {1.0, -0.078, -0.078, 0.1384, 5.5946, 5.5946, 1.0, 14.0, 0.0}},
+    {"pbehpbe", {1.0, 0.0, 0.0, 1.1152, 6.7184, 6.7184, 1.0, 14.0, 0.0}},
+    {"xlyp", {1.0, 0.0809, 0.0809, 1.5669, 5.3166, 5.3166, 1.0, 14.0, 0.0}},
+    {"mpwpw", {1.0, 0.3168, 0.3168, 1.7974, 4.7732, 4.7732, 1.0, 14.0, 0.0}},
+    {"hcth407", {1.0, 0.0, 0.0, 0.649, 4.8162, 4.8162, 1.0, 14.0, 0.0}},
+    {"revtpss", {1.0, 0.4326, 0.4326, 1.4023, 4.4723, 4.4723, 1.0, 14.0, 0.0}},
+    {"tauhcth", {1.0, 0.0, 0.0, 1.2626, 5.6162, 5.6162, 1.0, 14.0, 0.0}},
+    {"b3p", {1.0, 0.4601, 0.4601, 3.3211, 4.9858, 4.9858, 1.0, 14.0, 0.0}},
+    {"b1p", {1.0, 0.4724, 0.4724, 3.5681, 4.9858, 4.9858, 1.0, 14.0, 0.0}},
+    {"b1lyp", {1.0, 0.1986, 0.1986, 2.1167, 5.3875, 5.3875, 1.0, 14.0, 0.0}},
+    {"mpwb1k", {1.0, 0.1474, 0.1474, 0.9499, 6.6223, 6.6223, 1.0, 14.0, 0.0}},
+    {"mpw1pw", {1.0, 0.3342, 0.3342, 1.8744, 4.9819, 4.9819, 1.0, 14.0, 0.0}},
+    {"mpw1kcis", {1.0, 0.0576, 0.0576, 1.0893, 5.5314, 5.5314, 1.0, 14.0, 0.0}},
+    {"pbeh1pbe", {1.0, 0.0, 0.0, 1.4877, 7.0385, 7.0385, 1.0, 14.0, 0.0}},
+    {"pbe1kcis", {1.0, 0.0, 0.0, 0.7688, 6.2794, 6.2794, 1.0, 14.0, 0.0}},
+    {"x3lyp", {1.0, 0.2022, 0.2022, 1.5744, 5.4184, 5.4184, 1.0, 14.0, 0.0}},
+    {"o3lyp", {1.0, 0.0963, 0.0963, 1.8171, 5.994, 5.994, 1.0, 14.0, 0.0}},
+    {"b97_1", {1.0, 0.0, 0.0, 0.4814, 6.2279, 6.2279, 1.0, 14.0, 0.0}},
+    {"b97_2", {1.0, 0.0, 0.0, 0.9448, 5.994, 5.994, 1.0, 14.0, 0.0}},
+    {"b98", {1.0, 0.0, 0.0, 0.7086, 6.0672, 6.0672, 1.0, 14.0, 0.0}},
+    {"hiss", {1.0, 0.0, 0.0, 1.6112, 7.3539, 7.3539, 1.0, 14.0, 0.0}},
+    {"hse03", {1.0, 0.0, 0.0, 1.1243, 6.8889, 6.8889, 1.0, 14.0, 0.0}},
+    {"revtpssh", {1.0, 0.266, 0.266, 1.4076, 5.3761, 5.3761, 1.0, 14.0, 0.0}},
+    {"revtpss0", {1.0, 0.2218, 0.2218, 1.6151, 5.7985, 5.7985, 1.0, 14.0, 0.0}},
+    {"tpss1kcis", {1.0, 0.0, 0.0, 1.0542, 6.0201, 6.0201, 1.0, 14.0, 0.0}},
+    {"tauhcthhyb", {1.0, 0.0, 0.0, 0.9585, 10.1389, 10.1389, 1.0, 14.0, 0.0}},
+    {"m11", {1.0, 0.0, 0.0, 2.8112, 10.1389, 10.1389, 1.0, 14.0, 0.0}},
+    {"sogga11x", {1.0, 0.133, 0.133, 1.1426, 5.7381, 5.7381, 1.0, 14.0, 0.0}},
+    {"n12sx", {1.0, 0.3283, 0.3283, 2.49, 5.7898, 5.7898, 1.0, 14.0, 0.0}},
+    {"mn12sx", {1.0, 0.0983, 0.0983, 1.1674, 8.0259, 8.0259, 1.0, 14.0, 0.0}},
+    {"mn12l", {1.0, 0.0, 0.0, 2.2674, 9.1494, 9.1494, 1.0, 14.0, 0.0}},
+    {"mn15", {1.0, 2.0971, 2.0971, 0.7862, 7.5923, 7.5923, 1.0, 14.0, 0.0}},
+    {"lc_whpbe", {1.0, 0.2746, 0.2746, 1.1908, 5.3157, 5.3157, 1.0, 14.0, 0.0}},
+    {"mpw2plyp", {0.66, 0.4105, 0.4105, 0.6223, 5.0136, 5.0136, 1.0, 14.0, 0.0}},
+    {"pw91", {1.0, 0.6319, 0.6319, 1.9598, 4.5718, 4.5718, 1.0, 14.0, 0.0}},
+    {"drpa75", {0.3754, 0.0, 0.0, 0.0, 4.5048, 4.5048, 1.0, 14.0, 0.0}},
+    {"scsdrpa75", {0.2528, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
+    {"optscsdrpa75", {0.2546, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
+    {"dsdpbedrpa75", {0.3223, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
+    {"dsdpbep86drpa75", {0.3012, 0.0, 0.0, 0.0, 4.505, 4.505, 1.0, 14.0, 0.0}},
+    {"dsdpbep86_2011", {0.418, 0.0, 0.0, 0.0, 5.65, 5.65, 1.0, 14.0, 0.0}},
+    {"dsdsvwn5", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dsdsp86", {0.3, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
+    {"dsdslyp", {0.3, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dsdspbe", {0.4, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+    {"dsdbvwn5", {0.61, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
+    {"dsdblyp_2013", {0.57, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
+    {"dsdbpbe", {1.22, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}},
+    {"dsdbp86", {0.76, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+    {"dsdbpw91", {1.14, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}},
+    {"dsdbb95", {1.02, 0.0, 0.0, 0.0, 6.8, 6.8, 1.0, 14.0, 0.0}},
+    {"dsdpbevwn5", {0.54, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}},
+    {"dsdpbelyp", {0.43, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
+    {"dsdpbe", {0.78, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}},
+    {"dsdpbep86", {0.48, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dsdpbepw91", {0.73, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+    {"dsdpbeb95", {0.61, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
+    {"dsdpbehb95", {0.58, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
+    {"dsdpbehp86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dsdmpwlyp", {0.48, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}},
+    {"dsdmpwpw91", {0.9, 0.0, 0.0, 0.0, 6.2, 6.2, 1.0, 14.0, 0.0}},
+    {"dsdmpwp86", {0.59, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
+    {"dsdmpwpbe", {0.96, 0.0, 0.0, 0.0, 6.3, 6.3, 1.0, 14.0, 0.0}},
+    {"dsdmpwb95", {0.82, 0.0, 0.0, 0.0, 6.6, 6.6, 1.0, 14.0, 0.0}},
+    {"dsdhsepbe", {0.79, 0.0, 0.0, 0.0, 6.1, 6.1, 1.0, 14.0, 0.0}},
+    {"dsdhsepw91", {0.74, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+    {"dsdhsep86", {0.46, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dsdhselyp", {0.4, 0.0, 0.0, 0.0, 5.2, 5.2, 1.0, 14.0, 0.0}},
+    {"dsdtpss", {0.72, 0.0, 0.0, 0.0, 6.5, 6.5, 1.0, 14.0, 0.0}},
+    {"dsdtpssb95", {0.91, 0.0, 0.0, 0.0, 7.9, 7.9, 1.0, 14.0, 0.0}},
+    {"dsdolyp", {0.93, 0.0, 0.0, 0.0, 5.8, 5.8, 1.0, 14.0, 0.0}},
+    {"dsdxlyp", {0.51, 0.0, 0.0, 0.0, 5.3, 5.3, 1.0, 14.0, 0.0}},
+    {"dsdxb95", {0.92, 0.0, 0.0, 0.0, 6.7, 6.7, 1.0, 14.0, 0.0}},
+    {"dsdb98", {0.07, 0.0, 0.0, 0.0, 3.7, 3.7, 1.0, 14.0, 0.0}},
+    {"dsdbmk", {0.17, 0.0, 0.0, 0.0, 3.9, 3.9, 1.0, 14.0, 0.0}},
+    {"dsdthcth", {0.39, 0.0, 0.0, 0.0, 4.8, 4.8, 1.0, 14.0, 0.0}},
+    {"dsdhcth407", {0.53, 0.0, 0.0, 0.0, 5.0, 5.0, 1.0, 14.0, 0.0}},
+    {"dodsvwn5", {0.57, 0.0, 0.0, 0.0, 5.6, 5.6, 1.0, 14.0, 0.0}},
+    {"dodblyp", {0.96, 0.0, 0.0, 0.0, 5.1, 5.1, 1.0, 14.0, 0.0}},
+    {"dodpbe", {0.91, 0.0, 0.0, 0.0, 5.9, 5.9, 1.0, 14.0, 0.0}},
+    {"dodpbep86", {0.72, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
+    {"dodpbeb95", {0.71, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+    {"dodhsep86", {0.69, 0.0, 0.0, 0.0, 5.4, 5.4, 1.0, 14.0, 0.0}},
+    {"dodpbehb95", {0.67, 0.0, 0.0, 0.0, 6.0, 6.0, 1.0, 14.0, 0.0}},
+};
+// DFT-D3(0)
+const std::map<std::string, std::vector<double>> zero = {
+    {"slaterdirac", {1.0, 0.999, 0.999, -1.957, 0.697, 0.697, 1.0, 14.0, 0.0}},
+    {"bp", {1.0, 1.139, 1.139, 1.683, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"blyp", {1.0, 1.094, 1.094, 1.682, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"revpbe", {1.0, 0.923, 0.923, 1.01, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"rpbe", {1.0, 0.872, 0.872, 0.514, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b97_d", {1.0, 0.892, 0.892, 0.909, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b973c", {1.0, 1.06, 1.06, 1.5, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pbe", {1.0, 1.217, 1.217, 0.722, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"rpw86pbe", {1.0, 1.224, 1.224, 0.901, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b3lyp", {1.0, 1.261, 1.261, 1.703, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tpss", {1.0, 1.166, 1.166, 1.105, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hf", {1.0, 1.158, 1.158, 1.746, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tpss0", {1.0, 1.252, 1.252, 1.242, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pbe0", {1.0, 1.287, 1.287, 0.928, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hse06", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hse", {1.0, 1.129, 1.129, 0.109, 1.0, 1.0, 1.0, 14.0, 0.0}}, // ABACUS implements HSE06 as HSE
+    {"revpbe38", {1.0, 1.021, 1.021, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pw6b95", {1.0, 1.532, 1.532, 0.862, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b2plyp", {0.64, 1.427, 1.427, 1.022, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"dsdblyp", {0.5, 1.569, 1.569, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpwlyp", {1.0, 1.239, 1.239, 1.098, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"olyp", {1.0, 0.806, 0.806, 1.764, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"bpbe", {1.0, 1.087, 1.087, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"opbe", {1.0, 0.837, 0.837, 2.033, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"ssb", {1.0, 1.215, 1.215, 0.663, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"revssb", {1.0, 1.221, 1.221, 0.56, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"otpss", {1.0, 1.128, 1.128, 1.494, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b3pw91", {1.0, 1.176, 1.176, 1.775, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"bhlyp", {1.0, 1.37, 1.37, 1.442, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tpssh", {1.0, 1.223, 1.223, 1.219, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpw1b95", {1.0, 1.605, 1.605, 1.118, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pwb6k", {1.0, 1.66, 1.66, 0.55, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b1b95", {1.0, 1.613, 1.613, 1.868, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"bmk", {1.0, 1.931, 1.931, 2.168, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"camb3lyp", {1.0, 1.378, 1.378, 1.217, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"lcwpbe", {1.0, 1.355, 1.355, 1.279, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b2gpplyp", {0.56, 1.586, 1.586, 0.76, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"ptpss", {0.75, 1.541, 1.541, 0.879, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pwpb95", {0.82, 1.557, 1.557, 0.705, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pw1pw", {1.0, 1.4968, 1.4968, 1.1786, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"scan", {1.0, 1.324, 1.324, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"wb97x_d3", {1.0, 1.281, 1.281, 1.0, 1.094, 1.094, 1.0, 14.0, 0.0}}, 
+    // NOTE: simple-dftd3 assign the D3(0) parameters of functional wB97X-D3
+    // to a key `wb97x`, but the functional wB97X itself does not own these params.
+    // instead, there is a XC in libxc really names HYB_GGA_WB97X_D3
+    {"pbehpbe", {1.0, 1.5703, 1.5703, 1.401, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"xlyp", {1.0, 0.9384, 0.9384, 0.7447, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpwpw", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hcth407", {1.0, 4.0426, 4.0426, 2.7694, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"revtpss", {1.0, 1.3491, 1.3491, 1.3666, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tauhcth", {1.0, 0.932, 0.932, 0.5662, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b3p", {1.0, 1.1897, 1.1897, 1.1961, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b1p", {1.0, 1.1815, 1.1815, 1.1209, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b1lyp", {1.0, 1.3725, 1.3725, 1.9467, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpwb1k", {1.0, 1.671, 1.671, 1.061, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpw1lyp", {1.0, 2.0512, 2.0512, 1.9529, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpw1pw", {1.0, 1.2892, 1.2892, 1.4758, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpw1kcis", {1.0, 1.7231, 1.7231, 2.2917, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpwkcis1k", {1.0, 1.4853, 1.4853, 1.7553, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pbeh1pbe", {1.0, 1.3719, 1.3719, 1.043, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pbe1kcis", {1.0, 3.6355, 3.6355, 1.7934, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"x3lyp", {1.0, 1.0, 1.0, 0.299, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"o3lyp", {1.0, 1.406, 1.406, 1.8058, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b97_1", {1.0, 3.7924, 3.7924, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b97_2", {1.0, 1.7066, 1.7066, 1.6418, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"b98", {1.0, 2.6895, 2.6895, 1.9078, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hiss", {1.0, 1.3338, 1.3338, 0.7615, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"hse03", {1.0, 1.3944, 1.3944, 1.0156, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"revtpssh", {1.0, 1.3224, 1.3224, 1.2504, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"revtpss0", {1.0, 1.2881, 1.2881, 1.0649, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tpss1kcis", {1.0, 1.7729, 1.7729, 2.0902, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"tauhcthhyb", {1.0, 1.5001, 1.5001, 1.6302, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pkzb", {1.0, 0.6327, 0.6327, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"n12", {1.0, 1.3493, 1.3493, 2.3916, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mpw2plyp", {0.66, 1.5527, 1.5527, 0.7529, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m05", {1.0, 1.373, 1.373, 0.595, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m052x", {1.0, 1.417, 1.417, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m06l", {1.0, 1.581, 1.581, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m06", {1.0, 1.325, 1.325, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m062x", {1.0, 1.619, 1.619, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m08hx", {1.0, 1.6247, 1.6247, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"m11l", {1.0, 2.3933, 2.3933, 1.1129, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"mn15l", {1.0, 3.3388, 3.3388, 0.0, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"pwp", {1.0, 2.104, 2.104, 0.8747, 1.0, 1.0, 1.0, 14.0, 0.0}},
+};
+// DFT-D3M(BJ): not implemented for beta
+const std::map<std::string, std::vector<double>> bjm = {
+    {"bp", {1.0, 0.82185, 0.82185, 3.140281, 2.728151, 2.728151, 1.0, 14.0, 0.0}},
+    {"blyp", {1.0, 0.448486, 0.448486, 1.875007, 3.610679, 3.610679, 1.0, 14.0, 0.0}},
+    {"b97_d", {1.0, 0.240184, 0.240184, 1.206988, 3.864426, 3.864426, 1.0, 14.0, 0.0}},
+    {"pbe", {1.0, 0.012092, 0.012092, 0.35894, 5.938951, 5.938951, 1.0, 14.0, 0.0}},
+    {"b3lyp", {1.0, 0.278672, 0.278672, 1.466677, 4.606311, 4.606311, 1.0, 14.0, 0.0}},
+    {"pbe0", {1.0, 0.007912, 0.007912, 0.528823, 6.162326, 6.162326, 1.0, 14.0, 0.0}},
+    {"b2plyp", {0.64, 0.486434, 0.486434, 0.67282, 3.656466, 3.656466, 1.0, 14.0, 0.0}},
+    {"lcwpbe", {1.0, 0.563761, 0.563761, 0.906564, 3.59368, 3.59368, 1.0, 14.0, 0.0}},
+};
+// DFT-D3M(0): not implemented for beta
+const std::map<std::string, std::vector<double>> zerom = {
+    {"bp", {1.0, 1.23346, 1.23346, 1.945174, 1.0, 1.0, 1.0, 14.0, 0.0}},
+    {"blyp", {1.0, 1.279637, 1.279637, 1.841686, 1.0, 1.0, 1.0, 14.0, 0.01437}},
+    {"b97_d", {1.0, 1.151808, 1.151808, 1.020078, 1.0, 1.0, 1.0, 14.0, 0.035964}},
+    {"pbe", {1.0, 2.340218, 2.340218, 0.0, 1.0, 1.0, 1.0, 14.0, 0.129434}},
+    {"b3lyp", {1.0, 1.338153, 1.338153, 1.532981, 1.0, 1.0, 1.0, 14.0, 0.013988}},
+    {"pbe0", {1.0, 2.077949, 2.077949, 8.1e-05, 1.0, 1.0, 1.0, 14.0, 0.116755}},
+    {"b2plyp", {0.64, 1.313134, 1.313134, 0.717543, 1.0, 1.0, 1.0, 14.0, 0.016035}},
+    {"lcwpbe", {1.0, 1.366361, 1.366361, 1.280619, 1.0, 1.0, 1.0, 14.0, 0.00316}},
+};
+// DFT-D3(OptimizedPower)
+const std::map<std::string, std::vector<double>> op = {
+    {"blyp", {1.0, 0.425, 0.425, 1.31867, 3.5, 3.5, 1.0, 14.0, 2.0}},
+    {"revpbe", {1.0, 0.6, 0.6, 1.44765, 2.5, 2.5, 1.0, 14.0, 0.0}},
+    {"b97_d", {1.0, 0.6, 0.6, 1.46861, 2.5, 2.5, 1.0, 14.0, 0.0}},
+    {"pbe", {0.91826, 0.2, 0.2, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}},
+    {"b3lyp", {1.0, 0.3, 0.3, 0.78311, 4.25, 4.25, 1.0, 14.0, 4.0}},
+    {"tpss", {1.0, 0.575, 0.575, 0.51581, 3.0, 3.0, 1.0, 14.0, 8.0}},
+    {"pbe0", {0.8829, 0.15, 0.15, 0.0, 4.75, 4.75, 1.0, 14.0, 6.0}},
+    {"revpbe0", {1.0, 0.725, 0.725, 1.25684, 2.25, 2.25, 1.0, 14.0, 0.0}},
+    {"tpssh", {1.0, 0.575, 0.575, 0.43185, 3.0, 3.0, 1.0, 14.0, 8.0}},
+    {"revtpss", {1.0, 0.7, 0.7, 0.27632, 2.5, 2.5, 1.0, 14.0, 8.0}},
+    {"b97_1", {0.97388, 0.15, 0.15, 0.0, 4.25, 4.25, 1.0, 14.0, 6.0}},
+    {"revtpssh", {1.0, 0.575, 0.575, 0.12467, 3.0, 3.0, 1.0, 14.0, 10.0}},
+    {"ms2", {1.0, 0.7, 0.7, 0.90743, 4.0, 4.0, 1.0, 14.0, 2.0}},
+    {"ms2h", {1.0, 0.65, 0.65, 1.69464, 4.75, 4.75, 1.0, 14.0, 0.0}},
+};
+    
+
+// 's6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'
+// a declaration
+std::string _lowercase(const std::string& s);
+/**
+ * @brief Get the dftd3 params object. 
+ * dftd3 method fall back: xc-bjm -> xc-bj -> pbe-bj
+ *                         xc-zerom -> xc-zero -> pbe-zero
+ * 
+ * @param xc the functional name
+ * @param d3method the d3 method, can be "bj", "zero-damping", "bj-modified", "zero-damping-modified", "op"
+ * @param param the dftd3 parameters, ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'}
+ */
+void _search(const std::string& xc, 
+                const std::string& method, 
+                std::vector<double>& param)
+{
+    const std::string xc_lowercase = _lowercase(xc);
+    const std::vector<std::string> allowed_ = { "bj", "zero", "bjm", "zerom", "op" };
+    assert(std::find(allowed_.begin(), allowed_.end(), method) != allowed_.end());
+    if (method == "op")
+    {
+        if (op.find(xc_lowercase) != op.end())
+        {
+            param = op.at(xc_lowercase);
+        }
+        else
+        {
+            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                        "XC (`" + xc + "`)'s DFT-D3(OP) parameters not found");
+        }
+    }
+    else if (method == "bjm")
+    {
+        if (bjm.find(xc_lowercase) != bjm.end())
+        {
+            param = bjm.at(xc_lowercase);
+        }
+        else
+        {
+            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                        "XC (`" + xc + "`)'s DFT-D3M(BJ) parameters not found");
+        }
+    }
+    else if (method == "bj")
+    {
+        if (bj.find(xc_lowercase) != bj.end())
+        {
+            param = bj.at(xc_lowercase);
+        }
+        else
+        {
+            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                        "XC (`" + xc + "`)'s DFT-D3(BJ) parameters not found");
+        }
+    }
+    else if (method == "zerom")
+    {
+        if (zerom.find(xc_lowercase) != zerom.end())
+        {
+            param = zerom.at(xc_lowercase);
+        }
+        else
+        {
+            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                        "XC (`" + xc + "`)'s DFT-D3M(0) parameters not found");
+        }
+    }
+    else if (method == "zero")
+    {
+        if (zero.find(xc_lowercase) != zero.end())
+        {
+            param = zero.at(xc_lowercase);
+        }
+        else
+        {
+            ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                        "XC (`" + xc + "`)'s DFT-D3(0) parameters not found");
+        }
+    }
+    else // should not reach here
+    {
+        ModuleBase::WARNING_QUIT("ModuleHamiltGeneral::ModuleVDW::DFTD3::_search",
+                                    "Unknown DFT-D3 method: " + method);
+    }
+}
+
+std::string _lowercase(const std::string& s)
+{
+    std::string result = s;
+    std::transform(s.begin(), s.end(), result.begin(), ::tolower);
+    return result;
+}
+
+std::string _uppercase(const std::string& s)
+{
+    std::string result = s;
+    std::transform(s.begin(), s.end(), result.begin(), ::toupper);
+    return result;
+}
+
+/**
+ * @brief Get DFT-D3 parameters. If if there are parameters defined,
+ * then it will overwrite the search result. If all parameters are
+ * defined already by user, then search will not performed. 
+ * 
+ * @param xc XC functional name
+ * @param d3method can be "d3_0" or "d3_bj"
+ * @param s6_in user defined s6, default is "default"
+ * @param s8_in user defined s8, default is "default"
+ * @param a1_in user defined a1, default is "default"
+ * @param a2_in user defined a2, default is "default"
+ * @param s6 [out] s6 parameter
+ * @param s8 [out] s8 parameter
+ * @param a1 [out] a1 parameter
+ * @param a2 [out] a2 parameter
+ */
+void vdw::Vdwd3Parameters::dftd3_params(const std::string& xc_in,
+                                        const std::string& d3method,
+                                        const std::string& s6_in,
+                                        const std::string& s8_in,
+                                        const std::string& a1_in,
+                                        const std::string& a2_in,
+                                        double& s6,
+                                        double& s8,
+                                        double& a1,
+                                        double& a2,
+                                        std::ofstream* plog) const
+{
+    const std::map<std::string, std::string> param_map = {
+        {"d3_bj", "bj"}, {"d3_0", "zero"}, {"d3_bjm", "bjm"}, {"d3_0m", "zerom"},
+        {"op", "op"}};
+
+    const std::vector<std::string> flag = {s6_in, s8_in, a1_in, a2_in};
+    const bool autoset = std::any_of(flag.begin(), flag.end(), [](const std::string& s) { return s == "default"; });
+    if (!autoset) // all parameters are defined
+    {
+        s6 = std::stod(s6_in);
+        s8 = std::stod(s8_in);
+        a1 = std::stod(a1_in);
+        a2 = std::stod(a2_in);
+    }
+    else
+    {
+        std::vector<double> param;
+        const std::string xc = dftd3_xc_name(xc_in);
+        _search(xc, param_map.at(d3method), param);
+        s6 = (s6_in == "default") ? param[0] : std::stod(s6_in);
+        s8 = (s8_in == "default") ? param[3] : std::stod(s8_in);
+        a1 = (a1_in == "default") ? param[2] : std::stod(a1_in);
+        a2 = (a2_in == "default") ? param[5] : std::stod(a2_in);
+        if (plog != nullptr) // logging the autoset
+        {
+            param = {s6, s8, a1, a2};
+            FmtTable vdwd3tab({"Parameters", "Original", "Autoset"}, 4, {"%10s", "%10s", "%10.4f"});
+            const std::vector<std::string> items = {"s6", "s8", "a1", "a2"};
+            vdwd3tab << items << flag << param;
+            (*plog) << "\nDFT-D3 Dispersion correction parameters autoset\n" << vdwd3tab.str()
+                    << "XC functional: " << xc_in << std::endl;
+        }
+
+    }
+}
+
+
+/*
+'''
+dftd3 parameters from 
+https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml
+
+this script is to convert the toml file to c++ map
+'''
+
+import toml
+
+def load(fn):
+    with open(fn, 'r') as f:
+        data = toml.load(f)
+    return data
+
+def xc_indexing(data):
+    out = {'bj': {}, 'zero': {}, 'bjm': {}, 'zerom': {}, 'op': {}}
+    for xc, param in data['parameter'].items():
+        for vdw_method, value in param['d3'].items():
+            out[vdw_method][xc] = {k: v for k, v in value.items() if k != 'doi'}
+    return out
+
+def complete(vdw_method, value):
+    '''
+    for each functional, the zero damping version must be provided
+    for each vdw method, all parameters including 
+    s6, rs6/a1, s8, rs8/a2, s9, alp, bet must be provided, otherwise
+    use the default value 
+    '''
+    DEFAULT = {
+        'bj': {'s6': 1.0, 's9': 1.0, 'alp': 14.0},
+        'zero': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0},
+        'bjm': {'s6': 1.0, 's9': 1.0, 'alp': 14.0},
+        'zerom': {'s6': 1.0, 's9': 1.0, 'rs8': 1.0, 'alp': 14.0},
+        'op': {'s9': 1.0, 'alp': 14.0}
+    }
+    ALL_KEYS = {'s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet'}
+    EQUIVALENT = {'rs6': 'a1', 'a1': 'rs6', 'rs8': 'a2', 'a2': 'rs8'}
+    out = value.copy()
+    for k in ALL_KEYS:
+        equilk = EQUIVALENT.get(k, k)
+        val = [out.get(k), out.get(equilk), 
+               DEFAULT[vdw_method].get(k), DEFAULT[vdw_method].get(equilk)]
+        val = [v for v in val if v is not None]
+        val = [0.0] if not val else val
+        out[k] = val[0]
+        out[equilk] = out[k]
+    # equivalent? 
+    # according to 
+    # abacus-develop/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp
+    # https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html
+
+    return out
+
+def make_stdmap(data):
+    for vdw_method, param in data.items():
+        print(f'std::map<std::string, std::vector<double>> {vdw_method} = {{')
+        for xc, value in param.items():
+            print(f'    {{\"{xc}\", {{', end='')
+            print(', '.join([f'{v}' for v in value.values()]), end='')
+            print('}},')
+        print('};')
+    
+if __name__ == '__main__':
+    fn = 'dftd3.toml'
+    data = load(fn)
+    data = xc_indexing(data)
+    for vdw_method, param in data.items():
+        for xc, value in param.items():
+            raw = complete(vdw_method, value)
+            data[vdw_method][xc] = {k: raw[k] 
+            for k in ['s6', 'rs6', 'a1', 's8', 'rs8', 'a2', 's9', 'alp', 'bet']}
+    make_stdmap(data)
+*/
+
diff --git a/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp b/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp
index 4e1bed1ae0..f4e51f3771 100644
--- a/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp
+++ b/source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp
@@ -7,7 +7,6 @@
 #include "vdwd3_parameters.h"
 #include "module_base/constants.h"
 #include <map>
-#include "dftd3_xc_param.h"
 namespace vdw
 {
 
@@ -24,10 +23,10 @@ void Vdwd3Parameters::initial_parameters(const Input_para &input, std::ofstream*
                          5,
                          std::vector<std::vector<double>>(max_elem_, std::vector<double>(max_elem_, 0.0)))));
     
-    DFTD3::dftd3_params(input.dft_functional, input.vdw_method,
-                        input.vdw_s6, input.vdw_s8, input.vdw_a1, input.vdw_a2,
-                        s6_, s18_, rs6_, rs18_, /* rs6: a1, rs18: a2 */
-                        plog);
+    dftd3_params(input.dft_functional, input.vdw_method,
+                 input.vdw_s6, input.vdw_s8, input.vdw_a1, input.vdw_a2,
+                 s6_, s18_, rs6_, rs18_, /* rs6: a1, rs18: a2 */
+                 plog);
     abc_ = input.vdw_abc;
     version_ = input.vdw_method;
     model_ = input.vdw_cutoff_type;
diff --git a/source/module_hamilt_general/module_vdw/vdwd3_parameters.h b/source/module_hamilt_general/module_vdw/vdwd3_parameters.h
index 95d1a03143..5130e7b523 100644
--- a/source/module_hamilt_general/module_vdw/vdwd3_parameters.h
+++ b/source/module_hamilt_general/module_vdw/vdwd3_parameters.h
@@ -74,6 +74,20 @@ class Vdwd3Parameters : public VdwParameters
     std::vector<double> rcov_;
     std::vector<std::vector<double>> r0ab_;
 
+    void dftd3_params(const std::string& xc_in,
+                      const std::string& d3method,
+                      const std::string& s6_in,
+                      const std::string& s8_in,
+                      const std::string& a1_in,
+                      const std::string& a2_in,
+                      double& s6,
+                      double& s8,
+                      double& a1,
+                      double& a2,
+                      std::ofstream* plog = nullptr) const;
+
+    std::string dftd3_xc_name(const std::string& xcpattern) const;
+
     void init_C6();
     void init_r2r4();
     void init_rcov();