change ucell in module_io/to_wannier90_pw.cpp

Author: A-006

source/module_esolver/esolver_ks_pw.cpp

@@ -583,7 +583,7 @@ void ESolver_KS_PW<T, Device>::after_scf(UnitCell& ucell, const int istep)
                            PARAM.inp.out_wannier_wvfn_formatted,
                            PARAM.inp.nnkpfile,
                            PARAM.inp.wannier_spin);
-
+        wan.set_tpiba_omega(ucell.tpiba, ucell.omega);
         wan.calculate(this->pelec->ekb, this->pw_wfc, this->pw_big, this->kv, this->psi);
         std::cout << FmtCore::format(" >> Finish %s.\n * * * * * *\n", "Wannier functions calculation");
     }

source/module_io/to_wannier90_pw.cpp

@@ -73,6 +73,12 @@ void toWannier90_PW::calculate(
         out_unk(*psi, wfcpw, bigpw);
     }
 
+}
+void toWannier90_PW::set_tpiba_omega(const double& tpiba, const double& omega)
+{
+    this->tpiba = &tpiba;
+    this->omega = ω
+    
 }
 
 void toWannier90_PW::cal_Mmn(
@@ -946,9 +952,10 @@ void toWannier90_PW::get_trial_orbitals_lm_k(
     std::complex<double> *orbital_in_G_single
 )
 {
+    const double tpiba = *this->tpiba;
     for (int ig = 0; ig < npw; ig++)
     {
-        orbital_in_G_single[ig] = ModuleBase::PolyInt::Polynomial_Interpolation(radial_in_q_single, PARAM.globalv.nqx, PARAM.globalv.dq, gk[ig].norm() * GlobalC::ucell.tpiba);
+        orbital_in_G_single[ig] = ModuleBase::PolyInt::Polynomial_Interpolation(radial_in_q_single, PARAM.globalv.nqx, PARAM.globalv.dq, gk[ig].norm() * tpiba);
     }
 
     std::complex<double> lphase = pow(ModuleBase::NEG_IMAG_UNIT, orbital_L);
@@ -970,7 +977,7 @@ void toWannier90_PW::integral(
     double *table
 )
 {
-    const double pref = ModuleBase::FOUR_PI / sqrt(GlobalC::ucell.omega);
+    const double pref = ModuleBase::FOUR_PI / sqrt(*this->omega);
 
     double *inner_part = new double[meshr];
     for (int ir = 0; ir < meshr; ir++)

source/module_io/to_wannier90_pw.h

@@ -59,12 +59,14 @@ class toWannier90_PW : public toWannier90
       const ModulePW::PW_Basis_K* wfcpw,
       const ModulePW::PW_Basis_Big* bigpw
     );
-
+    void set_tpiba_omega(const double& tpiba, const double& omega);
   protected:
     // Radial section of trial orbitals
     const int mesh_r = 333;
     const double dx = 0.025;
     const double x_min = -6.0;
+    double const *tpiba;
+    double const *omega;
 
     void unkdotkb(
       const psi::Psi<std::complex<double>>& psi_pw,