Pgrid contains nxyz

maki49 · maki49 · commit f8b6db2d4b5e · 2024-10-29T01:48:00.000+08:00
diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp
@@ -58,9 +58,6 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                     GlobalV::ofs_running,
                     ssc.str(),
                     this->rho[is],
-                    this->rhopw->nx,
-                    this->rhopw->ny,
-                    this->rhopw->nz,
                     GlobalC::ucell.nat))
                 {
                     GlobalV::ofs_running << " Read in the charge density: " << ssc.str() << std::endl;
@@ -111,9 +108,6 @@ void Charge::init_rho(elecstate::efermi& eferm_iout,
                         GlobalV::ofs_running,
                         ssc.str(),
                         this->kin_r[is],
-                        this->rhopw->nx,
-                        this->rhopw->ny,
-                        this->rhopw->nz,
                         GlobalC::ucell.nat))
                     {
                         GlobalV::ofs_running << " Read in the kinetic energy density: " << ssc.str() << std::endl;
diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
@@ -161,9 +161,6 @@ void ESolver_FP::after_scf(const int istep)
                     PARAM.inp.nspin,
                     istep,
                     fn,
-                    this->pw_rhod->nx,
-                    this->pw_rhod->ny,
-                    this->pw_rhod->nz,
                     this->pelec->eferm.get_efval(is),
                     &(GlobalC::ucell),
                     PARAM.inp.out_chg[1],
@@ -177,9 +174,6 @@ void ESolver_FP::after_scf(const int istep)
                         PARAM.inp.nspin,
                         istep,
                         fn,
-                        this->pw_rhod->nx,
-                        this->pw_rhod->ny,
-                        this->pw_rhod->nz,
                         this->pelec->eferm.get_efval(is),
                         &(GlobalC::ucell));
                 }
@@ -217,9 +211,6 @@ void ESolver_FP::after_scf(const int istep)
                     PARAM.inp.nspin,
                     istep,
                     fn,
-                    this->pw_rhod->nx,
-                    this->pw_rhod->ny,
-                    this->pw_rhod->nz,
                     0.0, // efermi
                     &(GlobalC::ucell),
                     3,  // precision
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -1035,9 +1035,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
                 PARAM.inp.nspin,
                 0,
                 fn,
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 this->pelec->eferm.get_efval(is),
                 &(GlobalC::ucell),
                 3,
@@ -1051,9 +1048,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
                     PARAM.inp.nspin,
                     0,
                     fn,
-                    this->pw_rhod->nx,
-                    this->pw_rhod->ny,
-                    this->pw_rhod->nz,
                     this->pelec->eferm.get_efval(is),
                     &(GlobalC::ucell));
             }
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -245,9 +245,6 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
                 PARAM.inp.nspin,
                 istep,
                 ss.str(),
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 this->pelec->eferm.ef,
                 &(GlobalC::ucell));
         }
@@ -266,9 +263,6 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
                 PARAM.inp.nspin,
                 istep,
                 ss.str(),
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 0.0, // efermi
                 &(GlobalC::ucell),
                 11, // precsion
@@ -474,9 +468,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
                     PARAM.inp.nspin,
                     0,
                     fn,
-                    this->pw_rhod->nx,
-                    this->pw_rhod->ny,
-                    this->pw_rhod->nz,
                     this->pelec->eferm.get_efval(is),
                     &(GlobalC::ucell),
                     3,
@@ -490,9 +481,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
                         PARAM.inp.nspin,
                         0,
                         fn,
-                        this->pw_rhod->nx,
-                        this->pw_rhod->ny,
-                        this->pw_rhod->nz,
                         this->pelec->eferm.get_efval(is),
                         &(GlobalC::ucell));
                 }
diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -233,9 +233,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
                 PARAM.inp.nspin,
                 istep,
                 ss.str(),
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 this->pelec->eferm.ef,
                 &(GlobalC::ucell));
         }
@@ -254,9 +251,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
                 PARAM.inp.nspin,
                 istep,
                 ss.str(),
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 0.0, // efermi
                 &(GlobalC::ucell),
                 11, // precsion
@@ -303,9 +297,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
                 PARAM.inp.nspin,
                 istep,
                 fn,
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 this->pelec->eferm.get_efval(is),
                 &(GlobalC::ucell),
                 3,
diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp
@@ -202,9 +202,6 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
                 PARAM.inp.nspin,
                 0,
                 fn,
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 0.0, // efermi
                 &(GlobalC::ucell),
                 3,  // precision
diff --git a/source/module_esolver/pw_nscf.cpp b/source/module_esolver/pw_nscf.cpp
@@ -171,9 +171,6 @@ void ESolver_KS_PW<T, Device>::nscf() {
                 PARAM.inp.nspin,
                 0,
                 fn,
-                this->pw_rhod->nx,
-                this->pw_rhod->ny,
-                this->pw_rhod->nz,
                 0.0, // efermi
                 &(GlobalC::ucell),
                 3,  // precision
diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h b/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h
@@ -32,25 +32,25 @@ class Parallel_Grid
 	
     void reduce_to_fullrho(double* rhotot, const double* constrhoin)const;
 #endif
-	
-	private:
 
-	void z_distribution(void);
-	
-    int *nproc_in_pool = nullptr;
-    int **numz = nullptr;
-    int **startz = nullptr;
-    int **whichpro = nullptr;
-
-	int ncx;
-	int ncy;
-	int ncz;
-	int ncxy;
-	int ncxyz;
+    int ncx;
+    int ncy;
+    int ncz;
+    int ncxy;
+    int ncxyz;
     int nczp; // number of z-layers (xy-planes) in each processor
-	int nrxx;
-	int nbz;
-	int bz;
+    int nrxx;
+    int nbz;
+    int bz;
+
+private:
+
+    void z_distribution(void);
+
+    int* nproc_in_pool = nullptr;
+    int** numz = nullptr;
+    int** startz = nullptr;
+    int** whichpro = nullptr;
 
     bool allocate = false;
     bool allocate_final_scf = false; //LiuXh add 20180619
diff --git a/source/module_io/cube_io.h b/source/module_io/cube_io.h
@@ -11,10 +11,7 @@ bool read_cube(
     const int my_rank,
     std::ofstream& ofs_running,
     const std::string& fn,
-    double*const data,
-    const int nx,
-    const int ny,
-    const int nz,
+    double* const data,
     const int nat);
 
 void write_cube(
@@ -24,9 +21,6 @@ void write_cube(
     const int nspin,
     const int iter,
     const std::string& fn,
-    const int nx,
-    const int ny,
-    const int nz,
     const double ef,
     const UnitCell*const ucell,
     const int precision = 11,
diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp
@@ -136,9 +136,6 @@ void IState_Charge::begin(Gint_Gamma& gg,
                     nspin,
                     0,
                     ssc.str(),
-                    rhopw_nx,
-                    rhopw_ny,
-                    rhopw_nz,
                     ef_spin,
                     ucell_in);
             }
@@ -265,9 +262,6 @@ void IState_Charge::begin(Gint_k& gk,
                             nspin,
                             0,
                             ssc.str(),
-                            rhopw_nx,
-                            rhopw_ny,
-                            rhopw_nz,
                             ef_spin,
                             ucell_in);
                     }
@@ -327,9 +321,6 @@ void IState_Charge::begin(Gint_k& gk,
                         nspin,
                         0,
                         ssc.str(),
-                        rhopw_nx,
-                        rhopw_ny,
-                        rhopw_nz,
                         ef_spin,
                         ucell_in);
                 }
diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h
@@ -124,9 +124,6 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
                     nspin,
                     0,
                     ssc.str(),
-                    nx,
-                    ny,
-                    nz,
                     0.0,
                     ucell);
 
@@ -195,9 +192,6 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
                     nspin,
                     0,
                     ssc.str(),
-                    nx,
-                    ny,
-                    nz,
                     0.0,
                     ucell);
             }
diff --git a/source/module_io/get_wf_lcao.cpp b/source/module_io/get_wf_lcao.cpp
@@ -127,9 +127,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
                     nspin,
                     0,
                     ss.str(),
-                    pw_rhod->nx,
-                    pw_rhod->ny,
-                    pw_rhod->nz,
                     ef_tmp,
                     &(GlobalC::ucell));
             }
@@ -212,9 +209,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
                     nspin,
                     0,
                     ss_real.str(),
-                    pw_rhod->nx,
-                    pw_rhod->ny,
-                    pw_rhod->nz,
                     ef_tmp,
                     &(GlobalC::ucell));
 
@@ -227,9 +221,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
                     nspin,
                     0,
                     ss_imag.str(),
-                    pw_rhod->nx,
-                    pw_rhod->ny,
-                    pw_rhod->nz,
                     ef_tmp,
                     &(GlobalC::ucell));
             }
@@ -369,9 +360,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                     nspin,
                     0,
                     ss.str(),
-                    pw_rhod->nx,
-                    pw_rhod->ny,
-                    pw_rhod->nz,
                     ef_tmp,
                     &(GlobalC::ucell),
                     3,
@@ -440,9 +428,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                         nspin,
                         0,
                         ss_real.str(),
-                        pw_rhod->nx,
-                        pw_rhod->ny,
-                        pw_rhod->nz,
                         ef_tmp,
                         &(GlobalC::ucell));
 
@@ -456,9 +441,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                         nspin,
                         0,
                         ss_imag.str(),
-                        pw_rhod->nx,
-                        pw_rhod->ny,
-                        pw_rhod->nz,
                         ef_tmp,
                         &(GlobalC::ucell));
                 }
diff --git a/source/module_io/read_cube.cpp b/source/module_io/read_cube.cpp
@@ -9,9 +9,6 @@ bool ModuleIO::read_cube(
     std::ofstream& ofs_running,
     const std::string& fn,
     double* const data,
-    const int nx,
-    const int ny,
-    const int nz,
     const int natom)
 {
     ModuleBase::TITLE("ModuleIO", "read_cube");
@@ -43,6 +40,10 @@ bool ModuleIO::read_cube(
     ifs >> nz_read;
     ifs >> temp >> temp >> temp;
 
+    const int& nx = pgrid.ncx;
+    const int& ny = pgrid.ncy;
+    const int& nz = pgrid.ncz;
+
     // skip this line and the next natom lines
     for (int i = 0;i < natom + 1;++i) { ifs.ignore(std::numeric_limits<std::streamsize>::max(), '\n'); }
 
@@ -54,9 +55,9 @@ bool ModuleIO::read_cube(
 #else
 
     if(nx == nx_read && ny == ny_read && nz == nz_read)
-        ModuleIO::read_cube_core_match(ifs, data, nx*ny, nz);
+        ModuleIO::read_cube_core_match(ifs, pgrid, (my_rank == 0), data, nx * ny, nz);
     else
-        ModuleIO::read_cube_core_mismatch(ifs, data, nx, ny, nz, nx_read, ny_read, nz_read);
+        ModuleIO::read_cube_core_mismatch(ifs, pgrid, (my_rank == 0), data, nx, ny, nz, nx_read, ny_read, nz_read);
 #endif
 
     return true;
diff --git a/source/module_io/test_serial/rho_io_test.cpp b/source/module_io/test_serial/rho_io_test.cpp
@@ -31,6 +31,7 @@ Magnetism::~Magnetism()
 {
     delete[] this->start_magnetization;
 }
+Parallel_Grid::~Parallel_Grid() {}
 
 #define private public
 #include "module_parameter/parameter.h"
@@ -93,7 +94,7 @@ TEST_F(RhoIOTest, Read)
     UcellTestPrepare utp = UcellTestLib["Si"];
     ucell = utp.SetUcellInfo();
     Parallel_Grid pgrid(nx, ny, nz, nz, nrxx, nz, 1);
-    ModuleIO::read_cube(pgrid, my_rank, ofs_running, fn, rho[is], nx, ny, nz, ucell->nat);
+    ModuleIO::read_cube(pgrid, my_rank, ofs_running, fn, rho[is], ucell->nat);
     EXPECT_DOUBLE_EQ(rho[0][0], 1.27020863940e-03);
     EXPECT_DOUBLE_EQ(rho[0][46655], 1.33581335706e-02);
 }
diff --git a/source/module_io/write_cube.cpp b/source/module_io/write_cube.cpp
diff --git a/source/module_io/write_elecstat_pot.cpp b/source/module_io/write_elecstat_pot.cpp
diff --git a/source/module_io/write_elf.cpp b/source/module_io/write_elf.cpp
diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp
