modify the cal_tau in lcao

Author: A-006

source/module_elecstate/elecstate_lcao.cpp

@@ -8,6 +8,7 @@
 #include "module_hamilt_lcao/module_gint/grid_technique.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_parameter/parameter.h"
+#include "elecstate_lcao_cal_tau.h"
 
 #include <vector>
 

source/module_elecstate/elecstate_lcao.h

@@ -46,7 +46,6 @@ class ElecStateLCAO : public ElecState
     // virtual void psiToRho(const psi::Psi<double>& psi) override;
     //  return current electronic density rho, as a input for constructing Hamiltonian
     //  const double* getRho(int spin) const override;
-    virtual void cal_tau(const psi::Psi<TK>& psi) override;
 
     // update charge density for next scf step
     // void getNewRho() override;

source/module_elecstate/elecstate_lcao_cal_tau.cpp

@@ -1,39 +1,39 @@
 #include "elecstate_lcao.h"
-
+#include "elecstate_lcao_cal_tau.h"
 #include "module_base/timer.h"
 
 namespace elecstate
 {
 
 // calculate the kinetic energy density tau, multi-k case
-template <>
-void ElecStateLCAO<std::complex<double>>::cal_tau(const psi::Psi<std::complex<double>>& psi)
+void cal_tau_k(Gint_k& gint_k, 
+               Charge* charge)
 {
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
 
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
-        ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
+        ModuleBase::GlobalFunc::ZEROS(charge->kin_r[is], charge->nrxx);
     }
-    Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
-    this->gint_k->cal_gint(&inout1);
+    Gint_inout inout1(charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
+    gint_k->cal_gint(&inout1);
 
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;
 }
 
 // calculate the kinetic energy density tau, gamma-only case
-template <>
-void ElecStateLCAO<double>::cal_tau(const psi::Psi<double>& psi)
+void cal_tau_gamma(Gint_Gamma& gint_gamma,
+                   Charge& charge)
 {
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
 
     for (int is = 0; is < PARAM.inp.nspin; is++)
     {
-        ModuleBase::GlobalFunc::ZEROS(this->charge->kin_r[is], this->charge->nrxx);
+        ModuleBase::GlobalFunc::ZEROS(charge->kin_r[is], charge->nrxx);
     }
-    Gint_inout inout1(this->charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
-    this->gint_gamma->cal_gint(&inout1);
+    Gint_inout inout1(charge->kin_r, Gint_Tools::job_type::tau, PARAM.inp.nspin);
+    gint_gamma->cal_gint(&inout1);
 
     ModuleBase::timer::tick("ElecStateLCAO", "cal_tau");
     return;

source/module_elecstate/elecstate_lcao_cal_tau.h

@@ -0,0 +1,14 @@
+#ifndef ELECSTATE_LCAO_CAL_TAU_H
+#define ELECSTATE_LCAO_CAL_TAU_H
+
+namespace elecstate
+{
+
+    void cal_tau_k(Gint_k& gint_k, 
+                   Charge& charge);
+
+    void cal_tau_gamma(Gint_Gamma& gint_gamma,
+                       Charge& charge);
+
+}
+#endif