change istot2ixy to istot2bigixy

Author: Qianruipku

source/module_pw/pw_basis.cpp

@@ -8,7 +8,7 @@ namespace ModulePW
 PW_Basis::PW_Basis()
 {
     ig2isz = NULL;
-    istot2ixy = NULL;   
+    istot2bigixy = NULL;   
     ixy2istot = NULL;
     is2ixy = NULL;
     ixy2ip = NULL; 
@@ -31,7 +31,7 @@ PW_Basis::PW_Basis()
 PW_Basis:: ~PW_Basis()
 {
     if(ig2isz != NULL) delete[] ig2isz;
-    if(istot2ixy != NULL) delete[] istot2ixy;
+    if(istot2bigixy != NULL) delete[] istot2bigixy;
     if(ixy2istot != NULL) delete[] ixy2istot;
     if(is2ixy != NULL) delete[] is2ixy;
     if(ixy2ip != NULL) delete[] ixy2ip;

source/module_pw/pw_basis.h

@@ -58,7 +58,7 @@ class PW_Basis
     int *nst_per;// nst on each core
     // on all proc.
     int *ig2isz; // map ig to (is, iz).
-    int *istot2ixy; // istot2ixy[is]: ix + iy * nx of is^th stick among all sticks.
+    int *istot2bigixy; // istot2bigixy[is]: iy + ix * bigny of is^th stick among all sticks.
     int *ixy2istot; // ixy2istot[ix + iy * nx]: is of stick on (ix, iy) among all sticks.
     int *is2ixy; // is2ixy[is]: ix + iy * bignx of is^th stick among sticks on current proc.
     int *ixy2ip; // ixy2ip[ix + iy * nx]: ip of proc which contains stick on (ix, iy).
@@ -144,14 +144,12 @@ class PW_Basis
         int* st_length,     // the stick on (x, y) consists of st_length[x*ny+y] planewaves.
         int* npw_per       // number of planewaves on each core.
     );
-    void get_istot2ixy(
+    void get_istot2bigixy(
         int* st_i,          // x or x + nx (if x < 0) of stick.
         int* st_j          // y or y + ny (if y < 0) of stick.
     );
 // for distributeg_method2
-    void divide_sticks2(
-        int* nst_per       // number of sticks on each core.
-    );
+    void divide_sticks2();
     void create_maps(
         int* st_length2D,  // the number of planewaves that belong to the stick located on (x, y), stored in 2d x-y plane.
         int* npw_per       // number of planewaves on each core.
@@ -196,8 +194,8 @@ class PW_Basis
 
     void gatherp_scatters(std::complex<double> *in, std::complex<double> *out); //gather planes and scatter sticks of all processors
     void gathers_scatterp(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors
-    void gathers_scatterp2(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors
-    void gatherp_scatters2(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors
+    // void gathers_scatterp2(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors
+    // void gatherp_scatters2(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors
     void gatherp_scatters_gamma(std::complex<double> *in, std::complex<double> *out); //gather planes and scatter sticks of all processors, used when gamma_only
     void gathers_scatterp_gamma(std::complex<double> *in, std::complex<double> *out); //gather sticks of and scatter planes of all processors, used when gamma only
 

source/module_pw/pw_distributeg_method1.cpp

@@ -20,7 +20,7 @@ namespace ModulePW
 // 
 // Secondly, distribute these sticks to coreors.
 //Known: G, GT, GGT, ny, nx, nz, poolnproc, poolrank, ggecut
-//output: ig2isz[ig], istot2ixy[is], ixy2istot[nxy], is2ixy[is], ixy2ip[ixy], startnsz_per[ip], nst_per[ip], nst
+//output: ig2isz[ig], istot2bigixy[is], ixy2istot[nxy], is2ixy[is], ixy2ip[ixy], startnsz_per[ip], nst_per[ip], nst
 //
 void PW_Basis::distribution_method1()
 {
@@ -95,7 +95,7 @@ void PW_Basis::distribution_method1()
         std::cout << std::endl;
         // --------------------------------------------------------------------------------------
 
-        this->get_istot2ixy(st_i, st_j);
+        this->get_istot2bigixy(st_i, st_j);
         delete[] st_i;
         delete[] st_j;
         // for test -----------------------------------------------------------------------------
@@ -124,15 +124,15 @@ void PW_Basis::distribution_method1()
         this->startnsz_per[0] = 0;
 
         this->ixy2istot = new int[nxy];
-        this->istot2ixy = new int[this->nstot];
+        this->istot2bigixy = new int[this->nstot];
         this->ixy2ip = new int[nxy];              // ip of core which contains stick on (x, y).
         int st_move = 0;
         for (int ixy = 0; ixy < nxy; ++ixy)
         {
             if (st_length2D[ixy] > 0)
             {
                 this->ixy2istot[ixy] = st_move;
-                this->istot2ixy[st_move] = ixy;
+                this->istot2bigixy[st_move] = ixy / ny * bigny + ixy % ny;
                 this->ixy2ip[ixy] = 0;
                 st_move++;
             }
@@ -162,13 +162,13 @@ void PW_Basis::distribution_method1()
         st_length2D = new int[this->nxy];                      // number of planewaves in stick.
         this->ixy2ip = new int[this->nxy];              // ip of core which contains stick on (x, y).
         this->ixy2istot = new int[this->nxy];
-        this->istot2ixy = new int[this->nstot];
+        this->istot2bigixy = new int[this->nstot];
     }
 
     MPI_Bcast(st_length2D, this->nxy, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(st_bottom2D, this->nxy, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(this->ixy2ip, this->nxy, MPI_INT, 0, POOL_WORLD);
-    MPI_Bcast(this->istot2ixy, this->nstot, MPI_INT, 0, POOL_WORLD);
+    MPI_Bcast(this->istot2bigixy, this->nstot, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(this->ixy2istot, this->nxy, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(this->nst_per, this->poolnproc, MPI_INT, 0 , POOL_WORLD);
 
@@ -362,33 +362,33 @@ void PW_Basis::divide_sticks(
 //
 // (3-2) Rearrange sticks in the order of the ip of core increasing, in each core, sticks are sorted in the order of ixy increasing.
 // (st_start + st_move) is the new index of sticks.
-// Then get istot2ixy (istot2ixy[is]: iy + ix * ny of is^th stick among all sticks) on the first core
+// Then get istot2bigixy (istot2bigixy[is]: iy + ix * ny of is^th stick among all sticks) on the first core
 // and ixy2istot (ixy2istot[iy + ix * ny]: is of stick on (iy, ix) among all sticks).
 // known: this->nstot, st_i, st_j, this->startnsz_per
-// output: istot2ixy, ixy2istot
+// output: istot2bigixy, ixy2istot
 //
-void PW_Basis::get_istot2ixy(
+void PW_Basis::get_istot2bigixy(
     int* st_i,          // x or x + nx (if x < 0) of stick.
     int* st_j          // y or y + ny (if y < 0) of stick.
 )
 {
     assert(this->poolrank == 0);
     this->ixy2istot = new int[this->nx * this->ny];
-    this->istot2ixy = new int[this->nstot];
+    this->istot2bigixy = new int[this->nstot];
     int* st_move = new int[this->poolnproc]; // st_move[ip]: this is the st_move^th stick on ip^th core.
     for (int ixy = 0; ixy < this->nx * this->ny; ++ixy)
     {
         this->ixy2istot[ixy] = -1;
     }
-    ModuleBase::GlobalFunc::ZEROS(this->istot2ixy, this->nstot);
+    ModuleBase::GlobalFunc::ZEROS(this->istot2bigixy, this->nstot);
     ModuleBase::GlobalFunc::ZEROS(st_move, this->poolnproc);
 
     for (int ixy = 0; ixy < this->nxy; ++ixy)
     {
         int ip = this->ixy2ip[ixy];
         if (ip != -1)
         {        
-            this->istot2ixy[this->startnsz_per[ip] / this->nz + st_move[ip]] = ixy;
+            this->istot2bigixy[this->startnsz_per[ip] / this->nz + st_move[ip]] = (ixy / ny)*bigny + ixy % ny;
             this->ixy2istot[ixy] = this->startnsz_per[ip] / this->nz + st_move[ip];
             st_move[ip]++;
         }

source/module_pw/pw_distributeg_method2.cpp

@@ -19,7 +19,7 @@ namespace ModulePW
 // ip                           0                            1              ...
 // 
 //Known: G, GT, GGT, ny, nx, nz, poolnproc, poolrank, ggecut
-//output: ig2isz[ig], istot2ixy[is], ixy2istot[nxy], is2ixy[is], ixy2ip[ixy], startnsz_per[ip], nst_per[ip], nst
+//output: ig2isz[ig], istot2bigixy[is], ixy2istot[nxy], is2ixy[is], ixy2ip[ixy], startnsz_per[ip], nst_per[ip], nst
 //
 void PW_Basis::distribution_method2()
 {
@@ -31,6 +31,7 @@ void PW_Basis::distribution_method2()
     int *st_bottom2D = NULL;             // st_bottom2D[ixy], minimum z of stick on (x, y).
     int *st_length2D = NULL;             // st_length2D[ixy], number of planewaves in stick on (x, y).
 
+    this->nst_per = new int[this->poolnproc]; // number of sticks on each core.
     if (poolrank == 0)
     {
         // (1) Count the total number of planewaves (tot_npw) and sticks (this->nstot).                  
@@ -60,9 +61,8 @@ void PW_Basis::distribution_method2()
 
         // (2) Devide the sticks to each core, sticks are in the order of ixy increasing.
 
-        int *nst_per = new int[this->poolnproc]; // number of sticks on each core.
         ModuleBase::GlobalFunc::ZEROS(nst_per, this->poolnproc);
-        this->divide_sticks2(nst_per);
+        this->divide_sticks2();
         // for test ----------------------------------------------------------------------------
         std::cout << "nst_per  ";
         for (int ip = 0; ip < this->poolnproc; ++ip) std::cout << nst_per[ip] << std::setw(4);
@@ -92,7 +92,6 @@ void PW_Basis::distribution_method2()
         }
 #endif
         delete[] npw_per;
-        delete[] nst_per;
     }
     else
     {
@@ -106,19 +105,20 @@ void PW_Basis::distribution_method2()
 #ifdef __MPI
     MPI_Bcast(&tot_npw, 1, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(&this->nstot, 1, MPI_INT, 0, POOL_WORLD);
+    MPI_Bcast(this->nst_per, this->poolnproc, MPI_INT, 0 , POOL_WORLD);
     if (this->poolrank != 0)
     {
         st_bottom2D = new int[this->nxy];                      // minimum z of stick.
         st_length2D = new int[this->nxy];                      // number of planewaves in stick.
         this->ixy2ip = new int[this->nxy];              // ip of core which contains stick on (x, y).
         this->ixy2istot = new int[this->nxy];
-        this->istot2ixy = new int[this->nstot];
+        this->istot2bigixy = new int[this->nstot];
     }
 
     MPI_Bcast(st_length2D, this->nxy, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(st_bottom2D, this->nxy, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(this->ixy2ip, this->nxy, MPI_INT, 0, POOL_WORLD);
-    MPI_Bcast(this->istot2ixy, this->nstot, MPI_INT, 0, POOL_WORLD);
+    MPI_Bcast(this->istot2bigixy, this->nstot, MPI_INT, 0, POOL_WORLD);
     MPI_Bcast(this->ixy2istot, this->nxy, MPI_INT, 0, POOL_WORLD);
 
     std::cout << "Bcast done\n";
@@ -142,9 +142,7 @@ void PW_Basis::distribution_method2()
 // known: this->nstot, this->poolnproc
 // output: nst_per, this->nstnz_per, this->startnsz_per
 // 
-void PW_Basis::divide_sticks2(
-    int* nst_per       // number of sticks on each core.
-)
+void PW_Basis::divide_sticks2()
 {
     this->nstnz_per = new int[this->poolnproc]; // nz * nst(number of sticks) on each core.
     this->startnsz_per = new int[this->poolnproc];
@@ -165,7 +163,7 @@ void PW_Basis::divide_sticks2(
 // 
 // (3) Create the maps from ixy to ip, istot, and from istot to ixy, and construt npw_per simultaneously.
 // known: st_length2D
-// output: this->ixy2ip, this->ixy2istot, this->istot2ixy, npw_per
+// output: this->ixy2ip, this->ixy2istot, this->istot2bigixy, npw_per
 // 
 void PW_Basis::create_maps(
     int* st_length2D,  // the number of planewaves that belong to the stick located on (x, y), stored in 2d x-y plane.
@@ -174,17 +172,17 @@ void PW_Basis::create_maps(
 {
     this->ixy2ip = new int[this->nxy];
     this->ixy2istot = new int[this->nxy];
-    this->istot2ixy = new int[this->nstot];
+    this->istot2bigixy = new int[this->nstot];
 
-    ModuleBase::GlobalFunc::ZEROS(this->istot2ixy, this->nstot);
+    ModuleBase::GlobalFunc::ZEROS(this->istot2bigixy, this->nstot);
     int ip = 0;
     int st_move = 0; // the number of sticks that have been found.
     for (int ixy = 0; ixy < this->nxy; ++ixy)
     {
         if (st_length2D[ixy] > 0)
         {
             this->ixy2istot[ixy] = st_move;
-            this->istot2ixy[st_move] = ixy;
+            this->istot2bigixy[st_move] = ixy / ny * bigny + ixy % ny;
             this->ixy2ip[ixy] = ip;
             npw_per[ip] += st_length2D[ixy];
             st_move++;