add template for cal_tau

Author: A-006

source/module_elecstate/elecstate_lcao.cpp

@@ -65,7 +65,7 @@ void ElecStateLCAO<std::complex<double>>::psiToRho(const psi::Psi<std::complex<d
 
     if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
     {
-        this->cal_tau(psi);
+        elecstate::cal_tau_k(gint_k, this->charge);
     }
 
     this->charge->renormalize_rho();
@@ -100,7 +100,7 @@ void ElecStateLCAO<double>::psiToRho(const psi::Psi<double>& psi)
 
     if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
     {
-        this->cal_tau(psi);
+        elecstate::lcao_cal_tau_gamma(gint_gamma, this->charge);
     }
 
     this->charge->renormalize_rho();

source/module_elecstate/elecstate_lcao_cal_tau.cpp

@@ -6,7 +6,7 @@ namespace elecstate
 {
 
 // calculate the kinetic energy density tau, multi-k case
-void cal_tau_k(Gint_k& gint_k, 
+void lcao_cal_tau_k(Gint_k* gint_k, 
                Charge* charge)
 {
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
@@ -23,8 +23,8 @@ void cal_tau_k(Gint_k& gint_k,
 }
 
 // calculate the kinetic energy density tau, gamma-only case
-void cal_tau_gamma(Gint_Gamma& gint_gamma,
-                   Charge& charge)
+void lcao_cal_tau_gamma(Gint_Gamma* gint_gamma,
+                        Charge* charge)
 {
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
 
@@ -38,4 +38,20 @@ void cal_tau_gamma(Gint_Gamma& gint_gamma,
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;
 }
-}
+template <double> 
+void lcao_cal_tau(Gint_Gamma* gint_gamma, 
+                  Gint_k* gint_k, 
+                  Charge* charge)
+{
+    lcao_cal_tau_gamma(gint_gamma, charge);
+}
+template <complex<double>> 
+void lcao_cal_tau(Gint_Gamma* gint_gamma, 
+                    Gint_k* gint_k, 
+                    Charge* charge,
+                    const std::complex<double>* flag)
+{
+    lcao_cal_tau_k(gint_k, charge);
+}
+
+} // namespace elecstate

source/module_elecstate/elecstate_lcao_cal_tau.h

@@ -4,11 +4,16 @@
 namespace elecstate
 {
 
-    void cal_tau_k(Gint_k& gint_k, 
-                   Charge& charge);
+    void lcao_cal_tau_k(Gint_k* gint_k, 
+                        Charge* charge);
 
-    void cal_tau_gamma(Gint_Gamma& gint_gamma,
-                       Charge& charge);
+    void lcao_cal_tau_gamma(Gint_Gamma* gint_gamma,
+                            Charge* charge);
+
+    template <typename T>
+    void lcao_cal_tau(Gint_Gamma* gint_gamma, 
+                      Gint_k* gint_k, 
+                      Charge* charge);
 
 }
 #endif

source/module_esolver/esolver_ks_lcao.cpp

@@ -927,8 +927,9 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
     // 1) calculate the kinetic energy density tau, sunliang 2024-09-18
     if (PARAM.inp.out_elf[0] > 0)
     {
-        assert(this->psi != nullptr);
-        this->pelec->cal_tau(*(this->psi));
+        elecstate::lcao_cal_tau<double>(this->GK, 
+                                        this->GG,
+                                        this->pelec->charge);
     }
 
     //! 2) call after_scf() of ESolver_KS