add part of vel: epspot.

Author: ddhhss

source/module_surchem/cal_vel.cpp

@@ -109,14 +109,11 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell &cell,
     double Ael = cal_Ael(cell, pwb);
 
     // the 2nd item of tmp_Vel
-    double *Vel2 = new double[pwb.nrxx];
-    ModuleBase::GlobalFunc::ZEROS(Vel2, pwb.nrxx);
-
-    eps_pot(PS_TOTN_real, Sol_phi, pwb, epsilon, Vel2);
+    eps_pot(PS_TOTN_real, Sol_phi, pwb, epsilon, epspot);
 
     for (int i = 0; i < pwb.nrxx; i++)
     {
-        tmp_Vel[i] += Vel2[i];
+        tmp_Vel[i] += epspot[i];
     }
 
     // ModuleBase::matrix v(nspin, pwb.nrxx);
@@ -147,7 +144,7 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell &cell,
     delete[] epsilon;
     delete[] epsilon0;
     delete[] tmp_Vel;
-    delete[] Vel2;
+    // delete[] Vel2;
     // delete[] TOTN_real;
     delete[] phi_tilda_R;
     delete[] phi_tilda_R0;

source/module_surchem/surchem.cpp

@@ -9,6 +9,7 @@ surchem::surchem()
 {
     TOTN_real = new double[1];
     delta_phi = new double[1];
+    epspot = new double[1];
     Vcav = ModuleBase::matrix();
     Vel = ModuleBase::matrix();
     qs = 0;
@@ -21,14 +22,17 @@ void surchem::allocate(const int &nrxx, const int &nspin)
 
     delete[] TOTN_real;
     delete[] delta_phi;
+    delete[] epspot;
 
     TOTN_real = new double[nrxx];
     delta_phi = new double[nrxx];
+    epspot = new double[nrxx];
     Vcav.create(nspin, nrxx);
     Vel.create(nspin, nrxx);
 
     ModuleBase::GlobalFunc::ZEROS(delta_phi, nrxx);
     ModuleBase::GlobalFunc::ZEROS(TOTN_real, nrxx);
+    ModuleBase::GlobalFunc::ZEROS(epspot, nrxx);
     return;
 }
 

source/module_surchem/surchem.h

@@ -19,6 +19,7 @@ class surchem
 
     double *TOTN_real;
     double *delta_phi;
+    double *epspot;
     ModuleBase::matrix Vcav;
     ModuleBase::matrix Vel;
     double qs;