add GlobalC::solvent_model, add delta_phi, TOTN_real.

Author: ddhhss

source/module_surchem/cal_vel.cpp

@@ -57,7 +57,7 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell &cell,
     ModuleBase::TITLE("surchem", "cal_vel");
     ModuleBase::timer::tick("surchem", "cal_vel");
 
-    double *TOTN_real = new double[pwb.nrxx];
+    // double *TOTN_real = new double[pwb.nrxx];
     GlobalC::UFFT.ToRealSpace(TOTN, TOTN_real);
 
     // -4pi * TOTN(G)
@@ -93,20 +93,20 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell &cell,
 
     double *phi_tilda_R = new double[pwb.nrxx];
     double *phi_tilda_R0 = new double[pwb.nrxx];
-    double *delta_phi_R = new double[pwb.nrxx];
+    // double *delta_phi_R = new double[pwb.nrxx];
 
     GlobalC::UFFT.ToRealSpace(Sol_phi, phi_tilda_R);
     GlobalC::UFFT.ToRealSpace(Sol_phi0, phi_tilda_R0);
 
     // the 1st item of Vel
     for (int i = 0; i < pwb.nrxx; i++)
     {
-        delta_phi_R[i] = phi_tilda_R[i] - phi_tilda_R0[i];
-        Vel[i] += delta_phi_R[i];
+        delta_phi[i] = phi_tilda_R[i] - phi_tilda_R0[i];
+        Vel[i] += delta_phi[i];
     }
 
     // calculate Ael
-    double Ael = cal_Ael(cell, pwb, TOTN_real, delta_phi_R);
+    double Ael = cal_Ael(cell, pwb, TOTN_real, delta_phi);
 
     // the 2nd item of Vel
     double *Vel2 = new double[pwb.nrxx];
@@ -147,10 +147,10 @@ ModuleBase::matrix surchem::cal_vel(const UnitCell &cell,
     delete[] epsilon0;
     delete[] Vel;
     delete[] Vel2;
-    delete[] TOTN_real;
+    // delete[] TOTN_real;
     delete[] phi_tilda_R;
     delete[] phi_tilda_R0;
-    delete[] delta_phi_R;
+    // delete[] delta_phi_R;
 
     ModuleBase::timer::tick("surchem", "cal_vel");
     return v;

source/module_surchem/surchem.cpp

@@ -1,11 +1,26 @@
 #include "surchem.h"
 
+namespace GlobalC
+{
+  surchem solvent_model;
+}
+
 surchem::surchem()
 {
-    
+    TOTN_real = new double[1];
+    delta_phi = new double[1];
 }
 
-surchem::~surchem()
+void surchem::allocate(const int &nrxx)
 {
+    delete[] TOTN_real;
+    delete[] delta_phi;
+    TOTN_real = new double[nrxx];
+    delta_phi = new double[nrxx];
+}
 
+surchem::~surchem()
+{
+    delete[] TOTN_real;
+    delete[] delta_phi;
 }

source/module_surchem/surchem.h

@@ -17,8 +17,13 @@ class surchem
     surchem();
     ~surchem();
 
+    double *TOTN_real;
+    double *delta_phi;
+
     atom_in GetAtom;
 
+    void allocate(const int &nrxx);
+
     void cal_epsilon(PW_Basis &pwb, const double *PS_TOTN_real, double *epsilon, double *epsilon0);
 
     void cal_pseudo(const UnitCell &cell,
@@ -73,4 +78,9 @@ class surchem
   private:
 };
 
+namespace GlobalC
+{
+  extern surchem solvent_model;
+}
+
 #endif

source/src_pw/potential.cpp

@@ -61,6 +61,11 @@ void Potential::allocate(const int nrxx)
     this->vnew.create(GlobalV::NSPIN, nrxx);
     ModuleBase::Memory::record("Potential", "vnew", GlobalV::NSPIN * nrxx, "double");
 
+    if (GlobalV::imp_sol)
+    {
+        GlobalC::solvent_model.allocate(nrxx);
+    }
+
     return;
 }
 
@@ -358,8 +363,9 @@ ModuleBase::matrix Potential::v_of_rho(const double *const *const rho_in, const
         v += H_Hartree_pw::v_hartree(GlobalC::ucell, GlobalC::pw, GlobalV::NSPIN, rho_in);
         if (GlobalV::imp_sol)
         {
-            surchem tmp;
-            v += tmp.v_correction(GlobalC::ucell, GlobalC::pw, GlobalV::NSPIN, rho_in);
+            // surchem tmp;
+            // v += tmp.v_correction(GlobalC::ucell, GlobalC::pw, GlobalV::NSPIN, rho_in);
+            v += GlobalC::solvent_model.v_correction(GlobalC::ucell, GlobalC::pw, GlobalV::NSPIN, rho_in);
         }
     }