updatea func 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)
     {
-        elecstate::cal_tau_k(gint_k, this->charge);
+        elecstate::lcao_cal_tau_k(gint_k, this->charge);
     }
 
     this->charge->renormalize_rho();

source/module_elecstate/elecstate_lcao_cal_tau.cpp

@@ -7,7 +7,7 @@ namespace elecstate
 
 // calculate the kinetic energy density tau, multi-k case
 void lcao_cal_tau_k(Gint_k* gint_k, 
-               Charge* charge)
+                    Charge* charge)
 {
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
 
@@ -38,18 +38,17 @@ void lcao_cal_tau_gamma(Gint_Gamma* gint_gamma,
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;
 }
-template <double> 
-void lcao_cal_tau(Gint_Gamma* gint_gamma, 
+template <> 
+void lcao_cal_tau<double>(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, 
+template <> 
+void lcao_cal_tau<complex<double>>(Gint_Gamma* gint_gamma, 
                     Gint_k* gint_k, 
-                    Charge* charge,
-                    const std::complex<double>* flag)
+                    Charge* charge)
 {
     lcao_cal_tau_k(gint_k, charge);
 }

source/module_elecstate/elecstate_lcao_cal_tau.h

@@ -1,6 +1,8 @@
 #ifndef ELECSTATE_LCAO_CAL_TAU_H
 #define ELECSTATE_LCAO_CAL_TAU_H
-
+#include "module_elecstate/module_charge/charge.h"
+#include "module_hamilt_lcao/module_gint/gint_gamma.h"
+#include "module_hamilt_lcao/module_gint/gint_k.h"
 namespace elecstate
 {
 

source/module_esolver/esolver_ks_lcao.cpp

@@ -34,6 +34,7 @@
 #include "module_base/global_function.h"
 #include "module_cell/module_neighbor/sltk_grid_driver.h"
 #include "module_elecstate/cal_ux.h"
+#include "module_elecstate/elecstate_lcao_cal_tau.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
 #include "module_elecstate/occupy.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" // need divide_HS_in_frag
@@ -927,9 +928,9 @@ 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)
     {
-        elecstate::lcao_cal_tau<double>(this->GK, 
-                                        this->GG,
-                                        this->pelec->charge);
+        elecstate::lcao_cal_tau<TK>(&(this->GG), 
+                                    &(this->GK),
+                                    this->pelec->charge);
     }
 
     //! 2) call after_scf() of ESolver_KS

source/module_rdmft/update_state_rdmft.cpp

@@ -8,7 +8,7 @@
 #include "module_elecstate/module_dm/cal_dm_psi.h"
 #include "module_elecstate/module_dm/density_matrix.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
-
+#include "module_elecstate/elecstate_lcao_cal_tau.h"
 
 namespace rdmft
 {
@@ -118,7 +118,7 @@ void RDMFT<TK, TR>::update_charge(UnitCell& ucell)
             // }
             // Gint_inout inout1(charge->kin_r, Gint_Tools::job_type::tau);
             // GG->cal_gint(&inout1);
-            this->pelec->cal_tau(wfc);
+            elecstate::lcao_cal_tau_gamma(GG, charge);
         }
 
         charge->renormalize_rho();
@@ -148,7 +148,7 @@ void RDMFT<TK, TR>::update_charge(UnitCell& ucell)
             // }
             // Gint_inout inout1(charge->kin_r, Gint_Tools::job_type::tau);
             // GK->cal_gint(&inout1);
-            this->pelec->cal_tau(wfc);
+            elecstate::lcao_cal_tau_k(GK, charge);
         }
 
         charge->renormalize_rho();