gint : removed obsolete code for k point force

Author: wenfei-li

source/src_lcao/FORCE_k.cpp

@@ -1139,11 +1139,7 @@ void Force_LCAO_k::cal_fvl_dphi_k(
 		// fvl_dphi can not be set to zero here if Vna is used
 		if(isstress||isforce) 
 		{
-			this->UHM->GK.svl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
-		}
-		else if(isforce) 
-		{
-			this->UHM->GK.fvl_k_RealSpace(fvl_dphi,GlobalC::pot.vr_eff1);
+			this->UHM->GK.fvl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
 		}
 	}
 

source/src_lcao/gint_k.h

@@ -101,17 +101,16 @@ class Gint_k : public Gint_k_init
     //------------------------------------------------------
     // in gint_k_fvl.cpp 
     //------------------------------------------------------
-    // calculate the force (many k-points).
-    void fvl_k_RealSpace(
-        ModuleBase::matrix& fvl_dphi, 
-        const double* vl);//mohan add 2011-06-19
+    // calculate force & stress (many k-points).
 
-    void svl_k_RealSpace(
+    void fvl_k_RealSpace(
         const bool isforce,
         const bool isstress,
         ModuleBase::matrix& fvl_dphi, 
         ModuleBase::matrix& svl_dphi, 
-        const double* vl);//zhengdy add 2016-10-18
+        const double* vl);
+        //mohan add 2011-06-19
+        //zhengdy add 2016-10-18
 
     private:
 

source/src_lcao/gint_k_fvl.cpp

@@ -5,203 +5,15 @@
 #include "../module_base/ylm.h"
 #include "../module_base/timer.h"
 
-void Gint_k::fvl_k_RealSpace(ModuleBase::matrix& fvl_dphi, const double *vl)
-{
-	ModuleBase::TITLE("Gint_k","cal_force");
-	ModuleBase::timer::tick("Gint_k","cal_force");
-
-	int nnrg = GlobalC::GridT.nnrg;
- 	//xiaohui add "OUT_LEVEL", 2015-09-16
-	if(GlobalV::OUT_LEVEL != "m") GlobalV::ofs_running << " LNNR.nnrg in cal_force_k = " << nnrg << std::endl;
-	assert(nnrg>=0);
-
-	// just because to make thea arrys meaningful.
-	if(nnrg == 0)
-	{
-		nnrg = 1;
-	}
-
-	// to store < phi | vlocal | dphi>
-	double* pvdpx = new double[nnrg];
-	double* pvdpy = new double[nnrg];
-	double* pvdpz = new double[nnrg];
-	ModuleBase::GlobalFunc::ZEROS(pvdpx, nnrg);
-	ModuleBase::GlobalFunc::ZEROS(pvdpy, nnrg);
-	ModuleBase::GlobalFunc::ZEROS(pvdpz, nnrg); 
-
-    const double delta_r = GlobalC::ORB.dr_uniform;
-    // it's a uniform grid to save orbital values, so the delta_r is a constant.
-    const int max_size = GlobalC::GridT.max_atom;
-    // how many meshcells in bigcell.
-    const int bxyz = GlobalC::GridT.bxyz;	
-
-	double*** dr;// vectors between atom and grid: [bxyz, maxsize, 3]
-	double** distance; // distance between atom and grid: [bxyz, maxsize]
-	double*** psir_ylm;
-	bool** cal_flag;
-	double* ylma;
-	double*** dphi_x;
-	double*** dphi_y;
-	double*** dphi_z;
-    if(max_size!=0)
-    {
-        dr = new double**[bxyz];
-        distance = new double*[bxyz];
-        psir_ylm = new double**[bxyz];
-        cal_flag = new bool*[bxyz];
-		dphi_x = new double**[bxyz];
-		dphi_y = new double**[bxyz];
-		dphi_z = new double**[bxyz];
-
-        // mohan fix bug 2011-05-02
-        int nn = 0;
-        for(int it=0; it<GlobalC::ucell.ntype; it++)
-        {
-            nn = max(nn, (GlobalC::ucell.atoms[it].nwl+1)*(GlobalC::ucell.atoms[it].nwl+1));
-        }
-        ylma = new double[nn];
-        ModuleBase::GlobalFunc::ZEROS(ylma, nn);
-
-        for(int i=0; i<bxyz; i++)
-        {
-            dr[i] = new double*[max_size];
-            psir_ylm[i] = new double*[max_size];
-            distance[i] = new double[max_size];
-            cal_flag[i] = new bool[max_size];
-			dphi_x[i] = new double*[max_size];
-			dphi_y[i] = new double*[max_size];
-			dphi_z[i] = new double*[max_size];
-
-            ModuleBase::GlobalFunc::ZEROS(distance[i], max_size);
-            ModuleBase::GlobalFunc::ZEROS(cal_flag[i], max_size);
-
-            for(int j=0; j<max_size; j++)
-            {
-                dr[i][j] = new double[3];
-                psir_ylm[i][j] = new double[GlobalC::ucell.nwmax];
-				dphi_x[i][j] = new double[GlobalC::ucell.nwmax];
-				dphi_y[i][j] = new double[GlobalC::ucell.nwmax];
-				dphi_z[i][j] = new double[GlobalC::ucell.nwmax];
-                ModuleBase::GlobalFunc::ZEROS(dr[i][j],3);
-                ModuleBase::GlobalFunc::ZEROS(psir_ylm[i][j],GlobalC::ucell.nwmax);
-                ModuleBase::GlobalFunc::ZEROS(dphi_x[i][j],GlobalC::ucell.nwmax);
-                ModuleBase::GlobalFunc::ZEROS(dphi_y[i][j],GlobalC::ucell.nwmax);
-                ModuleBase::GlobalFunc::ZEROS(dphi_z[i][j],GlobalC::ucell.nwmax);
-            }
-        }
-    }
-
-    assert(this->ncxyz!=0);
-    const double dv = GlobalC::ucell.omega/this->ncxyz;
-    int vl_index=0;
-    double* vldr3 = new double[bxyz];
-    ModuleBase::GlobalFunc::ZEROS(vldr3, bxyz);
-
-	for(int i=0; i<nbx; i++)
-	{
-		for(int j=0; j<nby; j++)
-		{
-			for(int k=nbz_start; k<nbz_start+nbz; k++)
-			{
-				const int grid_index = (k-nbz_start) + j * nbz + i * nby * nbz;
-				const int size = GlobalC::GridT.how_many_atoms[ grid_index ];
-				if(size==0) continue;
-
-				//---------------------------------
-				// get the wave functions in this
-				// grid.
-				//---------------------------------
-				this->set_ijk_atom_force(grid_index, size, 
-				psir_ylm, dr, cal_flag, 
-				distance, ylma, delta_r,
-				dphi_x, dphi_y, dphi_z);
-
-				int bindex = 0;
-				// z is the fastest,
-				for(int ii=0; ii<GlobalC::pw.bx; ii++)
-				{
-					for(int jj=0; jj<GlobalC::pw.by; jj++)
-					{
-						for(int kk=0; kk<GlobalC::pw.bz; kk++)
-						{
-							const int iii = i*GlobalC::pw.bx + ii;
-							const int jjj = j*GlobalC::pw.by + jj;
-							const int kkk = k*GlobalC::pw.bz + kk;
-							vl_index = (kkk-GlobalC::pw.nczp_start) + jjj*GlobalC::pw.nczp + iii*GlobalC::pw.ncy*GlobalC::pw.nczp;
-							vldr3[bindex] = vl[ vl_index ] * dv;
-							//vldr3[bindex] = dv; // for overlap test
-				
-							++bindex;
-						}
-					}
-				}
-
-				this->evaluate_vl_force(grid_index, size,i,j,k,
-					psir_ylm, cal_flag, vldr3, distance,
-					dphi_x, dphi_y, dphi_z,
-					pvdpx, pvdpy, pvdpz,GlobalC::GridT);
-
-			}// int k
-		}// int j
-	} // int i
-
-
-	//---------------------------------------
-	// Folding R here
-	//---------------------------------------
-
-
-	//this->LM->DHloc_fixedR_x
-	this->folding_force(fvl_dphi,pvdpx, pvdpy, pvdpz);
-
-	delete[] pvdpx;
-	delete[] pvdpy;
-	delete[] pvdpz;
-
-    delete[] vldr3;
-    if(max_size!=0)
-    {
-        for(int i=0; i<GlobalC::pw.bxyz; i++)
-        {
-            for(int j=0; j<max_size; j++)
-            {
-                delete[] dr[i][j];
-                delete[] psir_ylm[i][j];
-				delete[] dphi_x[i][j];
-				delete[] dphi_y[i][j];
-				delete[] dphi_z[i][j];
-            }
-            delete[] dr[i];
-            delete[] distance[i];
-            delete[] psir_ylm[i];
-            delete[] cal_flag[i];
-			delete[] dphi_x[i];
-			delete[] dphi_y[i];
-			delete[] dphi_z[i];
-        }
-        delete[] dr;
-        delete[] distance;
-        delete[] psir_ylm;
-		delete[] dphi_x;
-		delete[] dphi_y;
-		delete[] dphi_z;
-        delete[] cal_flag;
-
-        delete[] ylma;
-    }
-	ModuleBase::timer::tick("Gint_k","cal_force");
-	return;
-}
-
-void Gint_k::svl_k_RealSpace(
+void Gint_k::fvl_k_RealSpace(
 	const bool isforce,
 	const bool isstress,
 	ModuleBase::matrix& fvl_dphi, 
 	ModuleBase::matrix& svl_dphi, 
 	const double *vl)
 {
-	ModuleBase::TITLE("Gint_k","svl_k_RealSpace");
-	ModuleBase::timer::tick("Gint_k","svl_k_RealSpace");
+	ModuleBase::TITLE("Gint_k","fvl_k_RealSpace");
+	ModuleBase::timer::tick("Gint_k","fvl_k_RealSpace");
 
 	int nnrg = GlobalC::GridT.nnrg;
 
@@ -434,7 +246,7 @@ void Gint_k::svl_k_RealSpace(
 
 		delete[] ylma;
 	}
-	ModuleBase::timer::tick("Gint_k","svl_k_RealSpace");
+	ModuleBase::timer::tick("Gint_k","fvl_k_RealSpace");
 	return;
 }