change ucell in pwdft/stress_func_har.cpp

Author: A-006

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -1013,7 +1013,7 @@ void Force_Stress_LCAO<T>::calStressPwPart(const UnitCell& ucell,
     //--------------------------------------------------------
     // hartree term
     //--------------------------------------------------------
-    sc_pw.stress_har(sigmahar, rhopw, 0, chr);
+    sc_pw.stress_har(ucell,sigmahar, rhopw, 0, chr);
 
     //--------------------------------------------------------
     // ewald stress: use plane wave only.

source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.cpp

@@ -63,7 +63,7 @@ void OF_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot,
     }
 
     // hartree contribution
-    stress_har(sigmahar, this->rhopw, true, pelec->charge);
+    stress_har(ucell,sigmahar, this->rhopw, true, pelec->charge);
 
     // ewald contribution
     stress_ewa(ucell,sigmaewa, this->rhopw, true);

source/module_hamilt_pw/hamilt_pwdft/stress_func.h

@@ -70,7 +70,8 @@ class Stress_Func
                     const psi::Psi<complex<FPTYPE>, Device>* psi_in = nullptr); // electron kinetic part in PW basis
 
     // 2) the stress from the Hartree term
-    void stress_har(ModuleBase::matrix& sigma,
+    void stress_har(const UnitCell& ucell,
+                    ModuleBase::matrix& sigma,
                     ModulePW::PW_Basis* rho_basis,
                     const bool is_pw,
                     const Charge* const chr); // hartree part in PW or LCAO basis

source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp

@@ -6,7 +6,11 @@
 
 //calculate the Hartree part in PW or LCAO base
 template<typename FPTYPE, typename Device>
-void Stress_Func<FPTYPE, Device>::stress_har(ModuleBase::matrix& sigma, ModulePW::PW_Basis* rho_basis, const bool is_pw, const Charge* const chr)
+void Stress_Func<FPTYPE, Device>::stress_har(const UnitCell& ucell,
+											 ModuleBase::matrix& sigma, 
+											 ModulePW::PW_Basis* rho_basis, 
+											 const bool is_pw, 
+											 const Charge* const chr)
 {
     ModuleBase::TITLE("Stress_Func","stress_har");
 	ModuleBase::timer::tick("Stress_Func","stress_har");
@@ -65,10 +69,10 @@ void Stress_Func<FPTYPE, Device>::stress_har(ModuleBase::matrix& sigma, ModulePW
 		const FPTYPE g2 = rho_basis->gg[ig];
 		if(g2 < 1e-8) { continue;
 }
-		//const FPTYPE fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (GlobalC::ucell.tpiba2 * GlobalC::sf.gg [ig]);
+		//const FPTYPE fac = ModuleBase::e2 * ModuleBase::FOUR_PI / (ucell.tpiba2 * GlobalC::sf.gg [ig]);
 		//ehart += ( conj( Porter[j] ) * Porter[j] ).real() * fac;
 		//vh_g[ig] = fac * Porter[j];
-		FPTYPE shart= ( conj( aux[ig] ) * aux[ig] ).real()/(GlobalC::ucell.tpiba2 * g2);
+		FPTYPE shart= ( conj( aux[ig] ) * aux[ig] ).real()/(ucell.tpiba2 * g2);
 		for(int l=0;l<3;l++)
 		{
 			for(int m=0;m<l+1;m++)
@@ -100,7 +104,7 @@ void Stress_Func<FPTYPE, Device>::stress_har(ModuleBase::matrix& sigma, ModulePW
 	}
 
     //        Parallel_Reduce::reduce_pool( ehart );
-//        ehart *= 0.5 * GlobalC::ucell.omega;
+//        ehart *= 0.5 * ucell.omega;
         //psic(:)=(0.0,0.0)
 	if(is_pw&&PARAM.globalv.gamma_only_pw)
 	{
@@ -125,8 +129,8 @@ void Stress_Func<FPTYPE, Device>::stress_har(ModuleBase::matrix& sigma, ModulePW
 
 	for(int l=0;l<3;l++)
 	{
-		if(is_pw) { sigma(l,l) -= elecstate::H_Hartree_pw::hartree_energy /GlobalC::ucell.omega;
-		} else { sigma(l,l) += elecstate::H_Hartree_pw::hartree_energy /GlobalC::ucell.omega;
+		if(is_pw) { sigma(l,l) -= elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
+		} else { sigma(l,l) += elecstate::H_Hartree_pw::hartree_energy /ucell.omega;
 }
 		for(int m=0;m<l;m++)
 		{

source/module_hamilt_pw/hamilt_pwdft/stress_pw.cpp

@@ -66,7 +66,7 @@ void Stress_PW<FPTYPE, Device>::cal_stress(ModuleBase::matrix& sigmatot,
     this->stress_kin(sigmakin, this->pelec->wg, p_symm, p_kv, wfc_basis, ucell, d_psi_in);
 
     // hartree contribution
-    this->stress_har(sigmahar, rho_basis, 1, pelec->charge);
+    this->stress_har(ucell,sigmahar, rho_basis, 1, pelec->charge);
 
     // ewald contribution
     this->stress_ewa(ucell,sigmaewa, rho_basis, 1);

source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp

@@ -39,7 +39,7 @@ void Sto_Stress_PW<FPTYPE, Device>::cal_stress(ModuleBase::matrix& sigmatot,
     this->sto_stress_kin(sigmakin, wg, p_symm, p_kv, wfc_basis, psi_in, stowf);
 
     // hartree contribution
-    this->stress_har(sigmahar, rho_basis, true, chr);
+    this->stress_har(ucell_in,sigmahar, rho_basis, true, chr);
 
     // ewald contribution
     this->stress_ewa(ucell_in,sigmaewa, rho_basis, true);