solve conflicts

Author: lyb9812

source/source_pw/module_ofdft/evolve_ofdft.cpp

@@ -26,17 +26,10 @@ void Evolve_OFDFT::cal_Hpsi(elecstate::ElecState* pelec,
     this->renormalize_psi(chr, pw_rho, psi_);
 
     pelec->pot->update_from_charge(&chr, &ucell); // Hartree + XC + external
-<<<<<<< HEAD
     this->cal_tf_potential(chr.rho, pw_rho, pelec->pot->get_effective_v()); // TF potential
     if (PARAM.inp.of_cd)
     {
         this->cal_CD_potential(psi_, pw_rho, pelec->pot->get_effective_v(), PARAM.inp.of_mCD_alpha); // CD potential
-=======
-    this->cal_tf_potential(chr.rho, pw_rho, pelec->pot->get_eff_v()); // TF potential
-    if (PARAM.inp.of_cd)
-    {
-        this->cal_CD_potential(psi_, pw_rho, pelec->pot->get_eff_v(), PARAM.inp.of_mCD_alpha); // CD potential
->>>>>>> cd4d234bc2ce329cfc85091fcdad56a4acafae94
     }
 
 #ifdef _OPENMP
@@ -179,7 +172,6 @@ void Evolve_OFDFT::cal_CD_potential(std::vector<std::complex<double>>& psi_,
 #endif
     for (int is = 0; is < PARAM.inp.nspin; ++is)
     {
-<<<<<<< HEAD
         std::vector<std::complex<double>> recipCurrent_x(pw_rho->npw);
         std::vector<std::complex<double>> recipCurrent_y(pw_rho->npw);
         std::vector<std::complex<double>> recipCurrent_z(pw_rho->npw);
@@ -189,26 +181,11 @@ void Evolve_OFDFT::cal_CD_potential(std::vector<std::complex<double>>& psi_,
         std::vector<std::complex<double>> rCurrent_z(pw_rho->nrxx);
         std::vector<std::complex<double>> kF_r(pw_rho->nrxx);
         std::vector<std::complex<double>> rCDPotential(pw_rho->nrxx);
-=======
-        std::complex<double> *recipCurrent_x=new std::complex<double>[pw_rho->npw];
-        std::complex<double> *recipCurrent_y=new std::complex<double>[pw_rho->npw];
-        std::complex<double> *recipCurrent_z=new std::complex<double>[pw_rho->npw];
-        std::complex<double> *recipCDPotential=new std::complex<double>[pw_rho->npw];
-        std::complex<double> *rCurrent_x=new std::complex<double>[pw_rho->nrxx];
-        std::complex<double> *rCurrent_y=new std::complex<double>[pw_rho->nrxx];
-        std::complex<double> *rCurrent_z=new std::complex<double>[pw_rho->nrxx];
-        std::complex<double> *kF_r=new std::complex<double>[pw_rho->nrxx];
-        std::complex<double> *rCDPotential=new std::complex<double>[pw_rho->nrxx];
->>>>>>> cd4d234bc2ce329cfc85091fcdad56a4acafae94
         recipPhi[is] = new std::complex<double>[pw_rho->npw];
 
         for (int ir = 0; ir < pw_rho->nrxx; ++ir)
         {
-<<<<<<< HEAD
             kF_r[ir]=std::pow(3*std::pow(ModuleBase::PI*std::abs(rPhi[is][ir]),2),1.0/3.0);
-=======
-            kF_r[ir]=std::pow(3*std::pow(ModuleBase::PI*std::abs(rPhi[is][ir]),2),1/3);
->>>>>>> cd4d234bc2ce329cfc85091fcdad56a4acafae94
         }
 
         pw_rho->real2recip(rPhi[is], recipPhi[is]);
@@ -218,15 +195,9 @@ void Evolve_OFDFT::cal_CD_potential(std::vector<std::complex<double>>& psi_,
             recipCurrent_y[ik]=imag*pw_rho->gcar[ik].y*recipPhi[is][ik]* pw_rho->tpiba;
             recipCurrent_z[ik]=imag*pw_rho->gcar[ik].z*recipPhi[is][ik]* pw_rho->tpiba;
         }
-<<<<<<< HEAD
         pw_rho->recip2real(recipCurrent_x.data(),rCurrent_x.data());
         pw_rho->recip2real(recipCurrent_y.data(),rCurrent_y.data());
         pw_rho->recip2real(recipCurrent_z.data(),rCurrent_z.data());
-=======
-        pw_rho->recip2real(recipCurrent_x,rCurrent_x);
-        pw_rho->recip2real(recipCurrent_y,rCurrent_y);
-        pw_rho->recip2real(recipCurrent_z,rCurrent_z);
->>>>>>> cd4d234bc2ce329cfc85091fcdad56a4acafae94
         for (int ir = 0; ir < pw_rho->nrxx; ++ir)
         {
             rCurrent_x[ir]=std::imag(rCurrent_x[ir]*std::conj(rPhi[is][ir]));
@@ -333,7 +304,6 @@ void Evolve_OFDFT::propagate_psi_RK4(elecstate::ElecState* pelec,
     for (int is = 0; is < PARAM.inp.nspin; ++is){
         for (int ir = 0; ir < pw_rho->nrxx; ++ir)
         {
-<<<<<<< HEAD
             K4[is * nrxx + ir]=-0.5*K4[is * nrxx + ir]*dt*imag;
             pphi_[is * nrxx + ir]+=1.0/6.0*(K1[is * nrxx + ir]+2.0*K2[is * nrxx + ir]+2.0*K3[is * nrxx + ir]+K4[is * nrxx + ir]);
         }
@@ -410,14 +380,4 @@ void Evolve_OFDFT::propagate_psi_RK2(elecstate::ElecState* pelec,
     this->renormalize_psi(chr, pw_rho, pphi_);
 
     ModuleBase::timer::tick("ESolver_OF_TDDFT", "propagate_psi_RK2");
-=======
-            K4[is * nrxx + ir]=-1.0*K4[is * nrxx + ir]*dt*imag;
-            pphi_[is * nrxx + ir]+=1.0/6.0*(K1[is * nrxx + ir]
-              +2.0*K2[is * nrxx + ir]+2.0*K3[is * nrxx + ir]
-              +K4[is * nrxx + ir]);
-        }
-    }
-
-    ModuleBase::timer::tick("ESolver_OF_TDDFT", "propagte_psi");
->>>>>>> cd4d234bc2ce329cfc85091fcdad56a4acafae94
 }