change ucell in pwdft/stress_func_gga.cpp

Author: A-006

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -1033,7 +1033,7 @@ void Force_Stress_LCAO<T>::calStressPwPart(const UnitCell& ucell,
         sigmaxc(i, i) = -etxc / ucell.omega;
     }
     // Exchange-correlation for PBE
-    sc_pw.stress_gga(sigmaxc, rhopw, chr);
+    sc_pw.stress_gga(ucell,sigmaxc, rhopw, chr);
 
     return;
 }

source/module_hamilt_pw/hamilt_ofdft/of_stress_pw.cpp

@@ -73,7 +73,7 @@ void OF_Stress_PW::cal_stress(ModuleBase::matrix& sigmatot,
     {
         sigmaxc(i, i) = -(pelec->f_en.etxc - pelec->f_en.vtxc) / ucell.omega;
     }
-    stress_gga(sigmaxc, this->rhopw, pelec->charge);
+    stress_gga(ucell,sigmaxc, this->rhopw, pelec->charge);
 
     // local contribution
     stress_loc(sigmaloc, this->rhopw, locpp.vloc, p_sf, true, pelec->charge);

source/module_hamilt_pw/hamilt_pwdft/stress_func.h

@@ -126,7 +126,8 @@ class Stress_Func
                      int type); // used in nonlinear core correction stress
 
     // 6) the stress from the exchange-correlation functional term
-    void stress_gga(ModuleBase::matrix& sigma,
+    void stress_gga(const UnitCell& ucell,
+                    ModuleBase::matrix& sigma,
                     ModulePW::PW_Basis* rho_basis,
                     const Charge* const chr); // gga part in both PW and LCAO basis
     void stress_mgga(ModuleBase::matrix& sigma,

source/module_hamilt_pw/hamilt_pwdft/stress_func_gga.cpp

@@ -5,7 +5,8 @@
 
 //calculate the GGA stress correction in PW and LCAO
 template <typename FPTYPE, typename Device>
-void Stress_Func<FPTYPE, Device>::stress_gga(ModuleBase::matrix& sigma,
+void Stress_Func<FPTYPE, Device>::stress_gga(const UnitCell& ucell,
+											 ModuleBase::matrix& sigma,
                                              ModulePW::PW_Basis* rho_basis,
                                              const Charge* const chr)
 {
@@ -26,7 +27,7 @@ void Stress_Func<FPTYPE, Device>::stress_gga(ModuleBase::matrix& sigma,
 	// call gradcorr to evaluate gradient correction to stress
 	// the first three terms are etxc, vtxc and v, which
 	// is not used here, so dummy variables are used.
-    XC_Functional::gradcorr(dum1, dum2, dum3, chr, rho_basis, &GlobalC::ucell, stress_gga, 1);
+    XC_Functional::gradcorr(dum1, dum2, dum3, chr, rho_basis, &ucell, stress_gga, 1);
 
     for(int l = 0;l< 3;l++)
 	{

source/module_hamilt_pw/hamilt_pwdft/stress_pw.cpp

@@ -76,7 +76,7 @@ void Stress_PW<FPTYPE, Device>::cal_stress(ModuleBase::matrix& sigmatot,
     {
         sigmaxc(i, i) = -(pelec->f_en.etxc - pelec->f_en.vtxc) / ucell.omega;
     }
-    this->stress_gga(sigmaxc, rho_basis, pelec->charge);
+    this->stress_gga(ucell,sigmaxc, rho_basis, pelec->charge);
     if (XC_Functional::get_func_type() == 3 || XC_Functional::get_func_type() == 5)
     {
         this->stress_mgga(sigmaxc,

source/module_hamilt_pw/hamilt_stodft/sto_stress_pw.cpp

@@ -49,7 +49,7 @@ void Sto_Stress_PW<FPTYPE, Device>::cal_stress(ModuleBase::matrix& sigmatot,
     {
         sigmaxc(i, i) = -(elec.f_en.etxc - elec.f_en.vtxc) / this->ucell->omega;
     }
-    this->stress_gga(sigmaxc, rho_basis, chr);
+    this->stress_gga(ucell_in,sigmaxc, rho_basis, chr);
 
     // local contribution
     this->stress_loc(sigmaloc, rho_basis, nlpp->vloc, p_sf, true, chr);