change file in elestate_getters

A-006 · A-006 · commit 3c248e03b332 · 2024-12-09T21:24:51.000+08:00
diff --git a/source/module_elecstate/elecstate_getters.cpp b/source/module_elecstate/elecstate_getters.cpp
@@ -8,11 +8,6 @@
 namespace elecstate
 {
 
-double get_ucell_omega()
-{
-    return GlobalC::ucell.omega;
-}
-
 double get_ucell_tpiba()
 {
     return GlobalC::ucell.tpiba;
diff --git a/source/module_elecstate/elecstate_getters.h b/source/module_elecstate/elecstate_getters.h
@@ -7,8 +7,6 @@
 namespace elecstate
 {
 
-/// @brief get the value of .omega
-double get_ucell_omega();
 /// @brief get the value of .tpiba
 double get_ucell_tpiba();
 /// @brief get the value of XC_Functional::func_type
diff --git a/source/module_elecstate/elecstate_pw.cpp b/source/module_elecstate/elecstate_pw.cpp
@@ -176,7 +176,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)
 
             this->basis->recip_to_real(this->ctx, &psi(ibnd,npwx), this->wfcr_another_spin, ik);
 
-            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());
+            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);
 
             if (w1 != 0.0)
             {
@@ -202,7 +202,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)
 
             this->basis->recip_to_real(this->ctx, &psi(ibnd,0), this->wfcr, ik);
 
-            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());
+            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);
 
             if (w1 != 0.0)
             {
diff --git a/source/module_elecstate/elecstate_pw_cal_tau.cpp b/source/module_elecstate/elecstate_pw_cal_tau.cpp
@@ -26,7 +26,7 @@ void ElecStatePW<T, Device>::cal_tau(const psi::Psi<T, Device>& psi)
         {
             this->basis->recip_to_real(this->ctx, &psi(ibnd,0), this->wfcr, ik);
 
-            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());
+            const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);
 
             // kinetic energy density
             for (int j = 0; j < 3; j++)
diff --git a/source/module_elecstate/magnetism.cpp b/source/module_elecstate/magnetism.cpp
@@ -15,7 +15,11 @@ Magnetism::~Magnetism()
     delete[] this->start_magnetization;
 }
 
-void Magnetism::compute_magnetization(const int& nrxx, const int& nxyz, const double* const * rho, double* nelec_spin)
+void Magnetism::compute_magnetization(const double omega,
+                                      const int& nrxx, 
+                                      const int& nxyz, 
+                                      const double* const * rho, 
+                                      double* nelec_spin)
 {
     if (PARAM.inp.nspin==2)
     {
@@ -32,8 +36,8 @@ void Magnetism::compute_magnetization(const int& nrxx, const int& nxyz, const do
         Parallel_Reduce::reduce_pool(this->tot_magnetization);
         Parallel_Reduce::reduce_pool(this->abs_magnetization);
 #endif
-        this->tot_magnetization *= elecstate::get_ucell_omega() / nxyz;
-        this->abs_magnetization *= elecstate::get_ucell_omega() / nxyz;
+        this->tot_magnetization *= omega / nxyz;
+        this->abs_magnetization *= omega / nxyz;
 
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"total magnetism (Bohr mag/cell)",this->tot_magnetization);
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"absolute magnetism (Bohr mag/cell)",this->abs_magnetization);
@@ -65,8 +69,8 @@ void Magnetism::compute_magnetization(const int& nrxx, const int& nxyz, const do
         Parallel_Reduce::reduce_pool(this->tot_magnetization_nc, 3);
         Parallel_Reduce::reduce_pool(this->abs_magnetization);
 #endif
-		for(int i=0;i<3;i++)this->tot_magnetization_nc[i] *= elecstate::get_ucell_omega() / nxyz;
-		this->abs_magnetization *= elecstate::get_ucell_omega() / nxyz;
+		for(int i=0;i<3;i++)this->tot_magnetization_nc[i] *= omega / nxyz;
+		this->abs_magnetization *= omega / nxyz;
 		GlobalV::ofs_running<<"total magnetism (Bohr mag/cell)"<<'\t'<<this->tot_magnetization_nc[0]<<'\t'<<this->tot_magnetization_nc[1]<<'\t'<<this->tot_magnetization_nc[2]<<'\n';
 		ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running,"absolute magnetism (Bohr mag/cell)",this->abs_magnetization);
 	}
diff --git a/source/module_elecstate/magnetism.h b/source/module_elecstate/magnetism.h
@@ -21,7 +21,7 @@ class Magnetism
     double tot_magnetization_nc[3];
     double abs_magnetization;
 
-    void compute_magnetization(const int& nrxx, const int& nxyz, const double* const * rho, double* nelec_spin = nullptr);
+    void compute_magnetization(const double omega, const int& nrxx, const int& nxyz, const double* const * rho, double* nelec_spin = nullptr);
 
     ModuleBase::Vector3<double> *m_loc_;   //magnetization for each element along c-axis
 	double *angle1_;           //angle between c-axis and real spin std::vector
diff --git a/source/module_elecstate/module_charge/charge.cpp b/source/module_elecstate/module_charge/charge.cpp
@@ -218,7 +218,7 @@ double Charge::sum_rho() const
     }
 
     // multiply the sum of charge density by a factor
-    sum_rho *= elecstate::get_ucell_omega() / static_cast<double>(this->rhopw->nxyz);
+    sum_rho *= this->omega / static_cast<double>(this->rhopw->nxyz);
 
 #ifdef __MPI
     Parallel_Reduce::reduce_pool(sum_rho);
@@ -722,7 +722,7 @@ double Charge::cal_rho2ne(const double* rho_in) const
 #ifdef __MPI
     Parallel_Reduce::reduce_pool(ne);
 #endif
-    ne = ne * elecstate::get_ucell_omega() / (double)this->rhopw->nxyz;
+    ne = ne * this->omega / (double)this->rhopw->nxyz;
 
     return ne;
 }
diff --git a/source/module_elecstate/module_charge/charge.h b/source/module_elecstate/module_charge/charge.h
@@ -149,7 +149,8 @@ class Charge
     void destroy();    // free arrays  liuyu 2023-03-12
 
     bool allocate_rho;
-
+    double omega; // volume of the unit cell
+    double tpiba2; // 2*pi/lat0
     bool allocate_rho_final_scf; // LiuXh add 20180606
 #ifdef __MPI
   private:
diff --git a/source/module_elecstate/module_charge/charge_init.cpp b/source/module_elecstate/module_charge/charge_init.cpp
@@ -32,6 +32,8 @@ void Charge::init_rho(const UnitCell& ucell,
 
     std::cout << " START CHARGE      : " << PARAM.inp.init_chg << std::endl;
     bool read_error = false;
+    this->omega = ucell.omega;
+    this->tpiba2 = ucell.tpiba2;
     if (PARAM.inp.init_chg == "file" || PARAM.inp.init_chg == "auto")
     {
         GlobalV::ofs_running << " try to read charge from file : " << std::endl;
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -552,7 +552,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
     }
 
     // compute magnetization, only for LSDA(spin==2)
-    ucell.magnet.compute_magnetization(this->pelec->charge->nrxx,
+    ucell.magnet.compute_magnetization(ucell.omega,
+                                       this->pelec->charge->nrxx,
                                        this->pelec->charge->nxyz,
                                        this->pelec->charge->rho,
                                        this->pelec->nelec_spin.data());
diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp
@@ -162,7 +162,7 @@ void Forces<FPTYPE, Device>::cal_force(UnitCell& ucell,
     // not relevant for PAW
     if (!PARAM.inp.use_paw)
     {
-        Forces::cal_force_cc(forcecc, rho_basis, chr, locpp->numeric, GlobalC::ucell);
+        Forces::cal_force_cc(forcecc, rho_basis, chr, locpp->numeric, ucell);
     }
     else
     {

Original file line number	Diff line number	Diff line change
`@@ -8,11 +8,6 @@`
`8`	`8`	`namespace elecstate`
`9`	`9`	`{`
`10`	`10`
`11`		`-double get_ucell_omega()`
`12`		`-{`
`13`		`- return GlobalC::ucell.omega;`
`14`		`-}`
`15`		`-`
`16`	`11`	`double get_ucell_tpiba()`
`17`	`12`	`{`
`18`	`13`	`return GlobalC::ucell.tpiba;`
Original file line number	Diff line number	Diff line change
`@@ -7,8 +7,6 @@`
`7`	`7`	`namespace elecstate`
`8`	`8`	`{`
`9`	`9`
`10`		`-/// @brief get the value of .omega`
`11`		`-double get_ucell_omega();`
`12`	`10`	`/// @brief get the value of .tpiba`
`13`	`11`	`double get_ucell_tpiba();`
`14`	`12`	`/// @brief get the value of XC_Functional::func_type`
Original file line number	Diff line number	Diff line change
`@@ -176,7 +176,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)`
`176`	`176`
`177`	`177`	`this->basis->recip_to_real(this->ctx, &psi(ibnd,npwx), this->wfcr_another_spin, ik);`
`178`	`178`
`179`		`- const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());`
	`179`	`+ const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);`
`180`	`180`
`181`	`181`	`if (w1 != 0.0)`
`182`	`182`	`{`
`@@ -202,7 +202,7 @@ void ElecStatePW<T, Device>::rhoBandK(const psi::Psi<T, Device>& psi)`
`202`	`202`
`203`	`203`	`this->basis->recip_to_real(this->ctx, &psi(ibnd,0), this->wfcr, ik);`
`204`	`204`
`205`		`- const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());`
	`205`	`+ const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);`
`206`	`206`
`207`	`207`	`if (w1 != 0.0)`
`208`	`208`	`{`
Original file line number	Diff line number	Diff line change
`@@ -26,7 +26,7 @@ void ElecStatePW<T, Device>::cal_tau(const psi::Psi<T, Device>& psi)`
`26`	`26`	`{`
`27`	`27`	`this->basis->recip_to_real(this->ctx, &psi(ibnd,0), this->wfcr, ik);`
`28`	`28`
`29`		`- const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / get_ucell_omega());`
	`29`	`+ const auto w1 = static_cast<Real>(this->wg(ik, ibnd) / ucell->omega);`
`30`	`30`
`31`	`31`	`// kinetic energy density`
`32`	`32`	`for (int j = 0; j < 3; j++)`
Original file line number	Diff line number	Diff line change
`@@ -218,7 +218,7 @@ double Charge::sum_rho() const`
`218`	`218`	`}`
`219`	`219`
`220`	`220`	`// multiply the sum of charge density by a factor`
`221`		`- sum_rho *= elecstate::get_ucell_omega() / static_cast<double>(this->rhopw->nxyz);`
	`221`	`+ sum_rho *= this->omega / static_cast<double>(this->rhopw->nxyz);`
`222`	`222`
`223`	`223`	`#ifdef __MPI`
`224`	`224`	`Parallel_Reduce::reduce_pool(sum_rho);`
`@@ -722,7 +722,7 @@ double Charge::cal_rho2ne(const double* rho_in) const`
`722`	`722`	`#ifdef __MPI`
`723`	`723`	`Parallel_Reduce::reduce_pool(ne);`
`724`	`724`	`#endif`
`725`		`- ne = ne * elecstate::get_ucell_omega() / (double)this->rhopw->nxyz;`
	`725`	`+ ne = ne * this->omega / (double)this->rhopw->nxyz;`
`726`	`726`
`727`	`727`	`return ne;`
`728`	`728`	`}`
Original file line number	Diff line number	Diff line change
`@@ -32,6 +32,8 @@ void Charge::init_rho(const UnitCell& ucell,`
`32`	`32`
`33`	`33`	`std::cout << " START CHARGE : " << PARAM.inp.init_chg << std::endl;`
`34`	`34`	`bool read_error = false;`
	`35`	`+ this->omega = ucell.omega;`
	`36`	`+ this->tpiba2 = ucell.tpiba2;`
`35`	`37`	`if (PARAM.inp.init_chg == "file" \|\| PARAM.inp.init_chg == "auto")`
`36`	`38`	`{`
`37`	`39`	`GlobalV::ofs_running << " try to read charge from file : " << std::endl;`
Original file line number	Diff line number	Diff line change
`@@ -552,7 +552,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i`
`552`	`552`	`}`
`553`	`553`
`554`	`554`	`// compute magnetization, only for LSDA(spin==2)`
`555`		`- ucell.magnet.compute_magnetization(this->pelec->charge->nrxx,`
	`555`	`+ ucell.magnet.compute_magnetization(ucell.omega,`
	`556`	`+ this->pelec->charge->nrxx,`
`556`	`557`	`this->pelec->charge->nxyz,`
`557`	`558`	`this->pelec->charge->rho,`
`558`	`559`	`this->pelec->nelec_spin.data());`