remove redundant code in write_cube

maki49 · maki49 · commit 712376bb3a3f · 2024-10-29T00:27:33.000+08:00
diff --git a/source/module_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp
@@ -156,12 +156,6 @@ void ESolver_FP::after_scf(const int istep)
                 }
                 std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube";
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    this->pw_big->bz,
-                    this->pw_big->nbz,
-                    this->pw_rhod->nplane,
-                    this->pw_rhod->startz_current,
-#endif
                     data,
                     is,
                     PARAM.inp.nspin,
@@ -178,12 +172,6 @@ void ESolver_FP::after_scf(const int istep)
                 {
                     fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_TAU.cube";
                     ModuleIO::write_cube(
-#ifdef __MPI
-                        this->pw_big->bz,
-                        this->pw_big->nbz,
-                        this->pw_rhod->nplane,
-                        this->pw_rhod->startz_current,
-#endif
                         this->pelec->charge->kin_r_save[is],
                         is,
                         PARAM.inp.nspin,
@@ -224,12 +212,6 @@ void ESolver_FP::after_scf(const int istep)
                 std::string fn =PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
 
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    this->pw_big->bz,
-                    this->pw_big->nbz,
-                    this->pw_rhod->nplane,
-                    this->pw_rhod->startz_current,
-#endif
                     this->pelec->pot->get_effective_v(is),
                     is,
                     PARAM.inp.nspin,
diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp
@@ -1030,12 +1030,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
             }
             std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 data,
                 is,
                 PARAM.inp.nspin,
@@ -1052,12 +1046,6 @@ void ESolver_KS_LCAO<TK, TR>::iter_finish(int& iter)
             {
                 fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    this->pw_big->bz,
-                    this->pw_big->nbz,
-                    this->pw_rhod->nplane,
-                    this->pw_rhod->startz_current,
-#endif
                     this->pelec->charge->kin_r_save[is],
                     is,
                     PARAM.inp.nspin,
diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp
@@ -240,12 +240,6 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
             std::stringstream ss;
             ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->charge->rho[is],
                 is,
                 PARAM.inp.nspin,
@@ -267,12 +261,6 @@ void ESolver_KS_PW<T, Device>::before_scf(const int istep)
             std::stringstream ss;
             ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->pot->get_effective_v(is),
                 is,
                 PARAM.inp.nspin,
@@ -481,12 +469,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
                 }
                 std::string fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_CHG.cube";
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    this->pw_big->bz,
-                    this->pw_big->nbz,
-                    this->pw_rhod->nplane,
-                    this->pw_rhod->startz_current,
-#endif
                     data,
                     is,
                     PARAM.inp.nspin,
@@ -503,12 +485,6 @@ void ESolver_KS_PW<T, Device>::iter_finish(int& iter)
                 {
                     fn = PARAM.globalv.global_out_dir + "/tmp_SPIN" + std::to_string(is + 1) + "_TAU.cube";
                     ModuleIO::write_cube(
-#ifdef __MPI
-                        this->pw_big->bz,
-                        this->pw_big->nbz,
-                        this->pw_rhod->nplane,
-                        this->pw_rhod->startz_current,
-#endif
                         this->pelec->charge->kin_r_save[is],
                         is,
                         PARAM.inp.nspin,
diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp
@@ -228,12 +228,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
             std::stringstream ss;
             ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_CHG_INI.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz, // bz first, then nbz
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->charge->rho[is],
                 is,
                 PARAM.inp.nspin,
@@ -255,12 +249,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
             std::stringstream ss;
             ss << PARAM.globalv.global_out_dir << "SPIN" << is + 1 << "_POT_INI.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->pot->get_effective_v(is),
                 is,
                 PARAM.inp.nspin,
@@ -310,12 +298,6 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(const int istep)
         {
             std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_CHG.cube";
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->charge->rho[is],
                 is,
                 PARAM.inp.nspin,
diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp
@@ -197,12 +197,6 @@ void ESolver_KS_LCAO<TK, TR>::nscf() {
             std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
 
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->pot->get_effective_v(is),
                 is,
                 PARAM.inp.nspin,
diff --git a/source/module_esolver/pw_nscf.cpp b/source/module_esolver/pw_nscf.cpp
@@ -166,12 +166,6 @@ void ESolver_KS_PW<T, Device>::nscf() {
             std::string fn = PARAM.globalv.global_out_dir + "/SPIN" + std::to_string(is + 1) + "_POT.cube";
 
             ModuleIO::write_cube(
-#ifdef __MPI
-                this->pw_big->bz,
-                this->pw_big->nbz,
-                this->pw_rhod->nplane,
-                this->pw_rhod->startz_current,
-#endif
                 this->pelec->pot->get_effective_v(is),
                 is,
                 PARAM.inp.nspin,
diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp b/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.cpp
@@ -323,7 +323,7 @@ void Parallel_Grid::zpiece_to_stogroup(double *zpiece, const int &iz, double *rh
 	return;	
 
 }
-void Parallel_Grid::reduce_to_fullrho(double *rhotot, double *rhoin)
+void Parallel_Grid::reduce_to_fullrho(double* rhotot, const double* const rhoin)
 {
 	//ModuleBase::TITLE("Parallel_Grid","reduce_to_fullrho");
 
@@ -374,13 +374,9 @@ void Parallel_Grid::reduce_to_fullrho(double *rhotot, double *rhoin)
 
 		if(GlobalV::MY_RANK==0)
 		{
-			for(int ix=0; ix<this->ncx; ix++)
-			{
-				for(int iy=0; iy<this->ncy; iy++)
-				{
-					const int ir = ix * this->ncy + iy;
-					rhotot[ix * ncy * ncz + iy * ncz + iz] = zpiece[ir];
-				}
+            for (int ixy = 0; ixy < this->ncxy;++ixy)
+            {
+                rhotot[ixy * ncz + iz] = zpiece[ixy];
 			}	
 		}
 	}
diff --git a/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h b/source/module_hamilt_pw/hamilt_pwdft/parallel_grid.h
@@ -24,7 +24,7 @@ class Parallel_Grid
 	void zpiece_to_all(double *zpiece, const int &iz, double *rho) const;
 	void zpiece_to_stogroup(double *zpiece, const int &iz, double *rho) const; //qainrui add for sto-dft 2021-7-21
 	
-	void reduce_to_fullrho(double *rhotot, double *rhoin);
+    void reduce_to_fullrho(double* rhotot, const double* constrhoin);
 #endif
 	
 	private:
@@ -41,7 +41,7 @@ class Parallel_Grid
 	int ncz;
 	int ncxy;
 	int ncxyz;
-	int nczp; // different processors have different values.
+    int nczp; // number of z-layers (xy-planes) in each processor
 	int nrxx;
 	int nbz;
 	int bz;
diff --git a/source/module_io/cube_io.h b/source/module_io/cube_io.h
@@ -22,12 +22,6 @@ bool read_cube(
     const int nat);
 
 void write_cube(
-#ifdef __MPI
-    const int bz,
-    const int nbz,
-    const int nplane,
-    const int startz_current,
-#endif
     const double*const data,
     const int is,
     const int nspin,
@@ -75,13 +69,7 @@ void read_cube_core_mismatch(
 // when serial:
 //      write data[iz*nxy+ixy] to file as order (ixy,iz)
 void write_cube_core(
-    std::ofstream &ofs_cube,
-#ifdef __MPI
-    const int bz,
-    const int nbz,
-    const int nplane,
-    const int startz_current,
-#endif
+    std::ofstream& ofs_cube,
     const double*const data,
     const int nxy,
     const int nz,
diff --git a/source/module_io/get_pchg_lcao.cpp b/source/module_io/get_pchg_lcao.cpp
@@ -131,12 +131,6 @@ void IState_Charge::begin(Gint_Gamma& gg,
                 // const double ef_tmp = pelec->eferm.get_efval(is);
                 double ef_spin = ef_all_spin[is];
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    bigpw_bz,
-                    bigpw_nbz,
-                    rhopw_nplane,
-                    rhopw_startz_current,
-#endif
                     rho_save[is].data(),
                     is,
                     nspin,
@@ -266,12 +260,6 @@ void IState_Charge::begin(Gint_k& gk,
 
                         double ef_spin = ef_all_spin[is];
                         ModuleIO::write_cube(
-#ifdef __MPI
-                            bigpw_bz,
-                            bigpw_nbz,
-                            rhopw_nplane,
-                            rhopw_startz_current,
-#endif
                             rho_save[is].data(),
                             is,
                             nspin,
@@ -334,12 +322,6 @@ void IState_Charge::begin(Gint_k& gk,
 
                     double ef_spin = ef_all_spin[is];
                     ModuleIO::write_cube(
-#ifdef __MPI
-                        bigpw_bz,
-                        bigpw_nbz,
-                        rhopw_nplane,
-                        rhopw_startz_current,
-#endif
                         rho_save[is].data(),
                         is,
                         nspin,
diff --git a/source/module_io/get_pchg_pw.h b/source/module_io/get_pchg_pw.h
@@ -119,12 +119,6 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
                     << "_CHG.cube";
 
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big_bz,
-                    pw_big_nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     rho_band[spin_index].data(),
                     spin_index,
                     nspin,
@@ -196,12 +190,6 @@ void get_pchg_pw(const std::vector<int>& bands_to_print,
                 ssc << global_out_dir << "BAND" << ib + 1 << "_SPIN" << is + 1 << "_CHG.cube";
 
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big_bz,
-                    pw_big_nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     rho_band[is].data(),
                     is,
                     nspin,
diff --git a/source/module_io/get_wf_lcao.cpp b/source/module_io/get_wf_lcao.cpp
@@ -122,12 +122,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
 
                 const double ef_tmp = this->pes_->eferm.get_efval(is);
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big->bz,
-                    pw_big->nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     pes_->charge->rho_save[is],
                     is,
                     nspin,
@@ -213,12 +207,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
                 std::stringstream ss_real;
                 ss_real << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_REAL.cube";
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big->bz,
-                    pw_big->nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     wfc_real.data(),
                     is,
                     nspin,
@@ -234,12 +222,6 @@ void IState_Envelope::begin(const psi::Psi<double>* psid,
                 std::stringstream ss_imag;
                 ss_imag << global_out_dir << "BAND" << ib + 1 << "_GAMMA" << "_SPIN" << is + 1 << "_IMAG.cube";
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big->bz,
-                    pw_big->nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     wfc_imag.data(),
                     is,
                     nspin,
@@ -382,12 +364,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                 const double ef_tmp = this->pes_->eferm.get_efval(ispin);
 
                 ModuleIO::write_cube(
-#ifdef __MPI
-                    pw_big->bz,
-                    pw_big->nbz,
-                    pw_rhod->nplane,
-                    pw_rhod->startz_current,
-#endif
                     pes_->charge->rho[ispin],
                     ispin,
                     nspin,
@@ -459,12 +435,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                             << "_REAL.cube";
                     const double ef_tmp = this->pes_->eferm.get_efval(ispin);
                     ModuleIO::write_cube(
-#ifdef __MPI
-                        pw_big->bz,
-                        pw_big->nbz,
-                        pw_rhod->nplane,
-                        pw_rhod->startz_current,
-#endif
                         wfc_real.data(),
                         ispin,
                         nspin,
@@ -481,12 +451,6 @@ void IState_Envelope::begin(const psi::Psi<std::complex<double>>* psi,
                     ss_imag << global_out_dir << "BAND" << ib + 1 << "_k_" << ik + 1 << "_s_" << ispin + 1
                             << "_IMAG.cube";
                     ModuleIO::write_cube(
-#ifdef __MPI
-                        pw_big->bz,
-                        pw_big->nbz,
-                        pw_rhod->nplane,
-                        pw_rhod->startz_current,
-#endif
                         wfc_imag.data(),
                         ispin,
                         nspin,
diff --git a/source/module_io/read_cube.cpp b/source/module_io/read_cube.cpp
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

Original file line number	Diff line number	Diff line change
`@@ -323,7 +323,7 @@ void Parallel_Grid::zpiece_to_stogroup(double zpiece, const int &iz, double rh`
`323`	`323`	`return;`
`324`	`324`
`325`	`325`	`}`
`326`		`-void Parallel_Grid::reduce_to_fullrho(double rhotot, double rhoin)`
	`326`	`+void Parallel_Grid::reduce_to_fullrho(double* rhotot, const double* const rhoin)`
`327`	`327`	`{`
`328`	`328`	`//ModuleBase::TITLE("Parallel_Grid","reduce_to_fullrho");`
`329`	`329`
`@@ -374,13 +374,9 @@ void Parallel_Grid::reduce_to_fullrho(double rhotot, double rhoin)`
`374`	`374`
`375`	`375`	`if(GlobalV::MY_RANK==0)`
`376`	`376`	`{`
`377`		`- for(int ix=0; ix<this->ncx; ix++)`
`378`		`- {`
`379`		`- for(int iy=0; iy<this->ncy; iy++)`
`380`		`- {`
`381`		`- const int ir = ix * this->ncy + iy;`
`382`		`- rhotot[ix * ncy * ncz + iy * ncz + iz] = zpiece[ir];`
`383`		`- }`
	`377`	`+ for (int ixy = 0; ixy < this->ncxy;++ixy)`
	`378`	`+ {`
	`379`	`+ rhotot[ixy * ncz + iz] = zpiece[ixy];`
`384`	`380`	`}`
`385`	`381`	`}`
`386`	`382`	`}`