update get ucell oemga

A-006 · A-006 · commit 7fab21aeec68 · 2024-12-16T13:32:29.000+08:00
diff --git a/source/module_elecstate/elecstate_getters.cpp b/source/module_elecstate/elecstate_getters.cpp
@@ -8,12 +8,6 @@
 namespace elecstate
 {
 
-double get_ucell_omega()
-{
-    return GlobalC::ucell.omega;
-}
-
-
 int get_xc_func_type()
 {
     return XC_Functional::get_func_type();
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 GlobalC::ucell.omega
-double get_ucell_omega();
 /// @brief get the value of XC_Functional::func_type
 int get_xc_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);
diff --git a/source/module_elecstate/magnetism.h b/source/module_elecstate/magnetism.h
@@ -21,7 +21,12 @@ 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/test/charge_test.cpp b/source/module_elecstate/test/charge_test.cpp
@@ -39,10 +39,6 @@ int get_xc_func_type()
     return tmp_xc_func_type;
 }
 double tmp_ucell_omega = 500.0;
-double get_ucell_omega()
-{
-    return tmp_ucell_omega;
-}
 double tmp_gridecut = 80.0;
 void Set_GlobalV_Default()
 {
diff --git a/source/module_elecstate/test/elecstate_magnetism_test.cpp b/source/module_elecstate/test/elecstate_magnetism_test.cpp
@@ -31,10 +31,6 @@ Charge::~Charge()
 {
 }
 
-double elecstate::get_ucell_omega()
-{
-    return 500.0;
-}
 
 class MagnetismTest : public ::testing::Test
 {
@@ -57,11 +53,6 @@ TEST_F(MagnetismTest, Magnetism)
     EXPECT_EQ(nullptr, magnetism->start_magnetization);
 }
 
-TEST_F(MagnetismTest, GlobalInfo)
-{
-    EXPECT_EQ(500.0, elecstate::get_ucell_omega());
-}
-
 TEST_F(MagnetismTest, JudgeParallel)
 {
     double a[3] = {1.0, 0.0, 0.0};
@@ -91,7 +82,7 @@ TEST_F(MagnetismTest, ComputeMagnetizationS2)
                                     chr->rho[1][ir] = 1.01;
                   }
                   double* nelec_spin = new double[2];
-                  magnetism->compute_magnetization(chr->nrxx, chr->nxyz, chr->rho, nelec_spin);
+                  magnetism->compute_magnetization(500.0,chr->nrxx, chr->nxyz, chr->rho, nelec_spin);
                   EXPECT_DOUBLE_EQ(-0.5, magnetism->tot_magnetization);
                   EXPECT_DOUBLE_EQ(0.5, magnetism->abs_magnetization);
                   EXPECT_DOUBLE_EQ(4.75, nelec_spin[0]);
@@ -125,7 +116,7 @@ TEST_F(MagnetismTest, ComputeMagnetizationS4)
                                         chr->rho[3][ir] = 1.00;
                     }
                     double* nelec_spin = new double[4];
-                    magnetism->compute_magnetization(chr->nrxx, chr->nxyz, chr->rho, nelec_spin);
+                    magnetism->compute_magnetization(500.0,chr->nrxx, chr->nxyz, chr->rho, nelec_spin);
                     EXPECT_DOUBLE_EQ(100.0, magnetism->abs_magnetization);
                     EXPECT_DOUBLE_EQ(50.0*std::sqrt(2.0), magnetism->tot_magnetization_nc[0]);
                     EXPECT_DOUBLE_EQ(50.0, magnetism->tot_magnetization_nc[1]);
diff --git a/source/module_elecstate/test/elecstate_pw_test.cpp b/source/module_elecstate/test/elecstate_pw_test.cpp
@@ -11,10 +11,6 @@
 // mock functions for testing
 namespace elecstate
 {
-double get_ucell_omega()
-{
-    return 500.0;
-}
 int tmp_xc_func_type = 1;
 int get_xc_func_type()
 {
@@ -218,6 +214,7 @@ class ElecStatePWTest : public ::testing::Test
         klist = new K_Vectors;
         klist->set_nks(5);
         ucell = new UnitCell;
+        ucell->omega = 500.0;
         ucell->tpiba = 2.0;
         ppcell = new pseudopot_cell_vnl;
         rhodpw = new ModulePW::PW_Basis;
diff --git a/source/module_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp
@@ -551,7 +551,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i
     ucell.magnet.compute_magnetization(this->pelec->charge->nrxx,
                                        this->pelec->charge->nxyz,
                                        this->pelec->charge->rho,
-                                       this->pelec->nelec_spin.data());
+                                       this->pelec->nelec_spin.data(),
+                                       ucell.omega);
 
     if (GlobalV::MY_STOGROUP == 0)
     {

Original file line number	Diff line number	Diff line change
`@@ -8,12 +8,6 @@`
`8`	`8`	`namespace elecstate`
`9`	`9`	`{`
`10`	`10`
`11`		`-double get_ucell_omega()`
`12`		`-{`
`13`		`- return GlobalC::ucell.omega;`
`14`		`-}`
`15`		`-`
`16`		`-`
`17`	`11`	`int get_xc_func_type()`
`18`	`12`	`{`
`19`	`13`	`return XC_Functional::get_func_type();`
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 GlobalC::ucell.omega`
`11`		`-double get_ucell_omega();`
`12`	`10`	`/// @brief get the value of XC_Functional::func_type`
`13`	`11`	`int get_xc_func_type();`
`14`	`12`
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
`@@ -39,10 +39,6 @@ int get_xc_func_type()`
`39`	`39`	`return tmp_xc_func_type;`
`40`	`40`	`}`
`41`	`41`	`double tmp_ucell_omega = 500.0;`
`42`		`-double get_ucell_omega()`
`43`		`-{`
`44`		`- return tmp_ucell_omega;`
`45`		`-}`
`46`	`42`	`double tmp_gridecut = 80.0;`
`47`	`43`	`void Set_GlobalV_Default()`
`48`	`44`	`{`
Original file line number	Diff line number	Diff line change
`@@ -31,10 +31,6 @@ Charge::~Charge()`
`31`	`31`	`{`
`32`	`32`	`}`
`33`	`33`
`34`		`-double elecstate::get_ucell_omega()`
`35`		`-{`
`36`		`- return 500.0;`
`37`		`-}`
`38`	`34`
`39`	`35`	`class MagnetismTest : public ::testing::Test`
`40`	`36`	`{`
`@@ -57,11 +53,6 @@ TEST_F(MagnetismTest, Magnetism)`
`57`	`53`	`EXPECT_EQ(nullptr, magnetism->start_magnetization);`
`58`	`54`	`}`
`59`	`55`
`60`		`-TEST_F(MagnetismTest, GlobalInfo)`
`61`		`-{`
`62`		`- EXPECT_EQ(500.0, elecstate::get_ucell_omega());`
`63`		`-}`
`64`		`-`
`65`	`56`	`TEST_F(MagnetismTest, JudgeParallel)`
`66`	`57`	`{`
`67`	`58`	`double a[3] = {1.0, 0.0, 0.0};`
`@@ -91,7 +82,7 @@ TEST_F(MagnetismTest, ComputeMagnetizationS2)`
`91`	`82`	`chr->rho[1][ir] = 1.01;`
`92`	`83`	`}`
`93`	`84`	`double* nelec_spin = new double[2];`
`94`		`- magnetism->compute_magnetization(chr->nrxx, chr->nxyz, chr->rho, nelec_spin);`
	`85`	`+ magnetism->compute_magnetization(500.0,chr->nrxx, chr->nxyz, chr->rho, nelec_spin);`
`95`	`86`	`EXPECT_DOUBLE_EQ(-0.5, magnetism->tot_magnetization);`
`96`	`87`	`EXPECT_DOUBLE_EQ(0.5, magnetism->abs_magnetization);`
`97`	`88`	`EXPECT_DOUBLE_EQ(4.75, nelec_spin[0]);`
`@@ -125,7 +116,7 @@ TEST_F(MagnetismTest, ComputeMagnetizationS4)`
`125`	`116`	`chr->rho[3][ir] = 1.00;`
`126`	`117`	`}`
`127`	`118`	`double* nelec_spin = new double[4];`
`128`		`- magnetism->compute_magnetization(chr->nrxx, chr->nxyz, chr->rho, nelec_spin);`
	`119`	`+ magnetism->compute_magnetization(500.0,chr->nrxx, chr->nxyz, chr->rho, nelec_spin);`
`129`	`120`	`EXPECT_DOUBLE_EQ(100.0, magnetism->abs_magnetization);`
`130`	`121`	`EXPECT_DOUBLE_EQ(50.0*std::sqrt(2.0), magnetism->tot_magnetization_nc[0]);`
`131`	`122`	`EXPECT_DOUBLE_EQ(50.0, magnetism->tot_magnetization_nc[1]);`
Original file line number	Diff line number	Diff line change
`@@ -551,7 +551,8 @@ void ESolver_KS<T, Device>::iter_finish(UnitCell& ucell, const int istep, int& i`
`551`	`551`	`ucell.magnet.compute_magnetization(this->pelec->charge->nrxx,`
`552`	`552`	`this->pelec->charge->nxyz,`
`553`	`553`	`this->pelec->charge->rho,`
`554`		`- this->pelec->nelec_spin.data());`
	`554`	`+ this->pelec->nelec_spin.data(),`
	`555`	`+ ucell.omega);`
`555`	`556`
`556`	`557`	`if (GlobalV::MY_STOGROUP == 0)`
`557`	`558`	`{`