change to static functions

Author: kirk0830

source/module_hamilt_general/module_vdw/vdwd3_autoset_xcname.cpp

@@ -382,7 +382,7 @@ void _xcname_libxc(const std::string& xcpattern, std::string& xname)
     }
 }
 
-std::string vdw::Vdwd3Parameters::dftd3_xc_name(const std::string& xcpattern) const
+std::string vdw::Vdwd3Parameters::_vdwd3_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)_(.*)");

source/module_hamilt_general/module_vdw/vdwd3_autoset_xcparam.cpp

@@ -473,17 +473,17 @@ std::string _uppercase(const std::string& s)
  * @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
+void vdw::Vdwd3Parameters::_vdwd3_autoset_xcparam(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 std::map<std::string, std::string> param_map = {
         {"d3_bj", "bj"}, {"d3_0", "zero"}, {"d3_bjm", "bjm"}, {"d3_0m", "zerom"},
@@ -501,7 +501,7 @@ void vdw::Vdwd3Parameters::dftd3_params(const std::string& xc_in,
     else
     {
         std::vector<double> param;
-        const std::string xc = dftd3_xc_name(xc_in);
+        const std::string xc = _vdwd3_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);

source/module_hamilt_general/module_vdw/vdwd3_parameters.cpp

@@ -23,10 +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_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);
+    _vdwd3_autoset_xcparam(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;

source/module_hamilt_general/module_vdw/vdwd3_parameters.h

@@ -74,19 +74,19 @@ 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;
+    static void _vdwd3_autoset_xcparam(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);
+
+    static std::string _vdwd3_xcname(const std::string& xcpattern);
 
     void init_C6();
     void init_r2r4();