change ucell in module_io/to_wannier90_lcao_in_pw.cpp

Author: A-006

source/module_esolver/esolver_ks_lcao.cpp

@@ -1232,7 +1232,8 @@ void ESolver_KS_LCAO<TK, TR>::after_scf(UnitCell& ucell, const int istep)
                                              PARAM.inp.nnkpfile,
                                              PARAM.inp.wannier_spin);
 
-            myWannier.calculate(this->pelec->ekb, 
+            myWannier.calculate(ucell,
+                                this->pelec->ekb, 
                                 this->pw_wfc, 
                                 this->pw_big, 
                                 this->sf, 

source/module_io/to_wannier90_lcao_in_pw.cpp

@@ -30,6 +30,7 @@ toWannier90_LCAO_IN_PW::~toWannier90_LCAO_IN_PW()
 }
 
 void toWannier90_LCAO_IN_PW::calculate(
+    UnitCell& ucell,
     const ModuleBase::matrix& ekb,
     const ModulePW::PW_Basis_K* wfcpw,
     const ModulePW::PW_Basis_Big* bigpw,
@@ -45,9 +46,9 @@ void toWannier90_LCAO_IN_PW::calculate(
     ModulePW::PW_Basis_K* wfcpw_ptr = const_cast<ModulePW::PW_Basis_K*>(wfcpw);
     this->psi_init_ = new psi_initializer_nao<std::complex<double>, base_device::DEVICE_CPU>();
 #ifdef __MPI
-    this->psi_init_->initialize(sf_ptr, wfcpw_ptr, &(GlobalC::ucell), &(GlobalC::Pkpoints), 1, nullptr, GlobalV::MY_RANK);
+    this->psi_init_->initialize(sf_ptr, wfcpw_ptr, &ucell, &(GlobalC::Pkpoints), 1, nullptr, GlobalV::MY_RANK);
     #else
-    this->psi_init_->initialize(sf_ptr, wfcpw_ptr, &(GlobalC::ucell), 1, nullptr);
+    this->psi_init_->initialize(sf_ptr, wfcpw_ptr, &(ucell), 1, nullptr);
     #endif
     this->psi_init_->tabulate();
     this->psi_init_->allocate(true);
@@ -69,7 +70,7 @@ void toWannier90_LCAO_IN_PW::calculate(
         }
     }
 
-    psi::Psi<std::complex<double>> *unk_inLcao = get_unk_from_lcao(*psi, wfcpw, sf, kv);
+    psi::Psi<std::complex<double>> *unk_inLcao = get_unk_from_lcao(ucell,*psi, wfcpw, sf, kv);
 
     if (out_wannier_eig)
     {
@@ -106,6 +107,7 @@ void toWannier90_LCAO_IN_PW::calculate(
 }
 
 psi::Psi<std::complex<double>>* toWannier90_LCAO_IN_PW::get_unk_from_lcao(
+    const UnitCell& ucell,
     const psi::Psi<std::complex<double>>& psi_in, 
     const ModulePW::PW_Basis_K* wfcpw,
     const Structure_Factor& sf,
@@ -118,7 +120,7 @@ psi::Psi<std::complex<double>>* toWannier90_LCAO_IN_PW::get_unk_from_lcao(
     unk_inLcao->zero_out();
 
     // Orbital projection to plane wave
-    ModuleBase::realArray table_local(GlobalC::ucell.ntype, GlobalC::ucell.nmax_total, PARAM.globalv.nqx);
+    ModuleBase::realArray table_local(ucell.ntype, ucell.nmax_total, PARAM.globalv.nqx);
 
     for (int ik = 0; ik < num_kpts; ik++)
     {

source/module_io/to_wannier90_lcao_in_pw.h

@@ -46,15 +46,17 @@ class toWannier90_LCAO_IN_PW : public toWannier90_PW
                            const std::string& wannier_spin);
     ~toWannier90_LCAO_IN_PW();
 
-    void calculate(const ModuleBase::matrix& ekb,
+    void calculate(UnitCell& ucell,
+                   const ModuleBase::matrix& ekb,
                    const ModulePW::PW_Basis_K* wfcpw,
                    const ModulePW::PW_Basis_Big* bigpw,
                    const Structure_Factor& sf,
                    const K_Vectors& kv,
                    const psi::Psi<std::complex<double>>* psi,
                    const Parallel_Orbitals* pv);
 
-    void calculate(const ModuleBase::matrix& ekb,
+    void calculate(UnitCell& ucell,
+                   const ModuleBase::matrix& ekb,
                    const ModulePW::PW_Basis_K* wfcpw,
                    const ModulePW::PW_Basis_Big* bigpw,
                    const Structure_Factor& sf,
@@ -76,7 +78,8 @@ class toWannier90_LCAO_IN_PW : public toWannier90_PW
     /// @param sf [in] computational methods instance, structure factor calculator
     /// @param kv [in] data carrier, storing kpoints information
     /// @return psi::Psi<std::complex<double>>*
-    psi::Psi<std::complex<double>>* get_unk_from_lcao(const psi::Psi<std::complex<double>>& psi_in,
+    psi::Psi<std::complex<double>>* get_unk_from_lcao(const UnitCell& ucell,
+                                                      const psi::Psi<std::complex<double>>& psi_in,
                                                       const ModulePW::PW_Basis_K* wfcpw,
                                                       const Structure_Factor& sf,
                                                       const K_Vectors& kv);