add esovler_of_tddft

Author: lyb9812

source/Makefile.Objects

@@ -263,6 +263,7 @@ OBJS_ESOLVER=esolver.o\
     esolver_lj.o\
     esolver_dp.o\
     esolver_of.o\
+    esolver_of_tddft.o\
     esolver_of_tool.o\
     esolver_of_interface.o\
     pw_others.o\

source/source_esolver/esolver.cpp

@@ -20,6 +20,7 @@ extern "C"
 #include "esolver_dp.h"
 #include "esolver_lj.h"
 #include "esolver_of.h"
+#include "esolver_of_tddft.h"
 #include "source_io/module_parameter/md_parameter.h"
 
 #include <stdexcept>
@@ -40,6 +41,10 @@ std::string determine_type()
         {
             esolver_type = "ofdft";
         }
+        else if (PARAM.inp.esolver_type == "tdofdft")
+        {
+            esolver_type = "tdofdft";
+        }
         else if (PARAM.inp.esolver_type == "ksdft")
         {
             esolver_type = "ksdft_pw";
@@ -321,6 +326,10 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
     {
         return new ESolver_OF();
     }
+    else if (esolver_type == "tdofdft")
+    {
+        return new ESolver_OF_TDDFT();
+    }
     else if (esolver_type == "lj_pot")
     {
         return new ESolver_LJ();

source/source_esolver/esolver_of.cpp

@@ -273,7 +273,7 @@ void ESolver_OF::before_opt(const int istep, UnitCell& ucell)
                 // Here we initialize rho to be uniform,
                 // because the rho got by pot.init_pot -> Charge::atomic_rho may contain minus elements.
                 this->chr.rho[is][ibs] = this->nelec_[is] / this->pelec->omega;
-                this->pphi_[is][ibs] = sqrt(this->chr.rho[is][ibs]);
+                this->pphi_[is][ibs] = sqrt(this->chr.rho[is][ibs]);                                                 
             }
         }
         else

source/source_esolver/esolver_of.h

@@ -27,7 +27,7 @@ class ESolver_OF : public ESolver_FP
 
     virtual void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
-  private:
+  protected:
     // ======================= variables ==========================
     // ---------- the kinetic energy density functionals ----------
     KEDF_Manager* kedf_manager_ = nullptr; // KEDF manager, which will be initialized in before_all_runners
@@ -83,7 +83,7 @@ class ESolver_OF : public ESolver_FP
 
     // ============================ tools ===============================
     // --------------------- initialize ---------------------------------
-    void init_elecstate(UnitCell& ucell);
+    void init_elecstate(UnitCell& ucell);                                                                 
     void allocate_array();
 
     // --------------------- calculate physical qualities ---------------