Merge branch 'develop' into deepks_unittest

Author: xuan112358

source/module_cell/update_cell.cpp

@@ -384,41 +384,21 @@ void periodic_boundary_adjustment(Atom* atoms,
     // first adjust direct coordinates,
     // then update them into cartesian coordinates,
     //----------------------------------------------
-    for (int i=0;i<ntype;i++) {
-        Atom* atom = &atoms[i];
-        for (int j=0;j<atom->na;j++) {
-            printf("the taud is %f %f %f\n",atom->taud[j].x,atom->taud[j].y,atom->taud[j].z);
-        }
-    }
     for (int it = 0; it < ntype; it++) {
         Atom* atom = &atoms[it];
         for (int ia = 0; ia < atom->na; ia++) {
             // mohan update 2011-03-21
-            if (atom->taud[ia].x < 0)
+            for (int ik = 0; ik < 3; ik++) 
             {
-                atom->taud[ia].x += 1.0;
-            }
-            if (atom->taud[ia].y < 0)
-            {
-                atom->taud[ia].y += 1.0;
-            }
-            if (atom->taud[ia].z < 0)
-            {
-                atom->taud[ia].z += 1.0;
-            }
-            if (atom->taud[ia].x >= 1.0)
-            {
-                atom->taud[ia].x -= 1.0;
-            }
-            if (atom->taud[ia].y >= 1.0)
-            {
-                atom->taud[ia].y -= 1.0;
-            }
-            if (atom->taud[ia].z >= 1.0)
-            {
-                atom->taud[ia].z -= 1.0;
+                if (atom->taud[ia][ik] < 0) 
+                {
+                    atom->taud[ia][ik] += 1.0;
+                }
+                if (atom->taud[ia][ik] >= 1.0) 
+                {
+                    atom->taud[ia][ik] -= 1.0;
+                }
             }
-
             if (atom->taud[ia].x < 0 
                 || atom->taud[ia].y < 0
                 || atom->taud[ia].z < 0 

source/module_esolver/esolver_ks_pw.cpp

@@ -255,7 +255,7 @@ void ESolver_KS_PW<T, Device>::before_scf(UnitCell& ucell, const int istep)
 
     if (ucell.cell_parameter_updated)
     {
-        this->ppcell.init_vnl(ucell, this->pw_rhod);
+        this->ppcell.rescale_vnl(ucell.omega);
         ModuleBase::GlobalFunc::DONE(GlobalV::ofs_running, "NON-LOCAL POTENTIAL");
 
         this->pw_wfc->initgrids(ucell.lat0, ucell.latvec, this->pw_wfc->nx, this->pw_wfc->ny, this->pw_wfc->nz);

source/module_hamilt_lcao/module_deepks/LCAO_deepks_interface.cpp

@@ -69,7 +69,7 @@ void LCAO_Deepks_Interface<TK, TR>::out_deepks_labels(const double& etot,
 
         if (PARAM.inp.deepks_bandgap)
         {
-            const int nocc = PARAM.inp.nelec / 2;
+            const int nocc = (PARAM.inp.nelec+1) / 2;
             std::vector<double> o_tot(nks);
             for (int iks = 0; iks < nks; ++iks)
             {

source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.cpp

@@ -550,6 +550,8 @@ void pseudopot_cell_vnl::init_vnl(UnitCell& cell, const ModulePW::PW_Basis* rho_
     ModuleBase::TITLE("pseudopot_cell_vnl", "init_vnl");
     ModuleBase::timer::tick("ppcell_vnl", "init_vnl");
 
+    this->omega_old = cell.omega;
+
     // from init_us_1
     //    a) For each non vanderbilt pseudopotential it computes the D and
     //       the betar in the same form of the Vanderbilt pseudopotential.
@@ -1733,6 +1735,27 @@ void pseudopot_cell_vnl::newd_nc(const int& iat, UnitCell& cell)
     }
 }
 
+// scale the non-local pseudopotential tables
+void pseudopot_cell_vnl::rescale_vnl(const double& omega_in)
+{
+    const double ratio = this->omega_old / omega_in;
+    const double sqrt_ratio = std::sqrt(ratio);
+    this->omega_old = omega_in;
+
+    for (int i = 0; i < this->tab.getSize(); i++)
+    {
+        this->tab.ptr[i] *= sqrt_ratio;
+    }
+    for (int i = 0; i < this->tab_at.getSize(); i++)
+    {
+        this->tab_at.ptr[i] *= sqrt_ratio;
+    }
+    for (int i = 0; i < this->qrad.getSize(); i++)
+    {
+        this->qrad.ptr[i] *= ratio;
+    }
+}
+
 template <>
 float* pseudopot_cell_vnl::get_nhtol_data() const
 {

source/module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h

@@ -36,6 +36,8 @@ class pseudopot_cell_vnl
 
     void init_vnl(UnitCell& cell, const ModulePW::PW_Basis* rho_basis);
 
+    void rescale_vnl(const double& omega_in);
+
     template <typename FPTYPE, typename Device>
     void getvnl(Device* ctx, const UnitCell& ucell, const int& ik, std::complex<FPTYPE>* vkb_in) const;
 
@@ -200,6 +202,8 @@ class pseudopot_cell_vnl
 
     Soc soc;
 
+    double omega_old = 0;
+
     /**
      * @brief Compute interpolation table qrad
      *