change module_pwdft/structure_factor_k.cpp

Author: A-006

source/module_hamilt_pw/hamilt_pwdft/structure_factor.cpp

@@ -61,7 +61,7 @@ void Structure_Factor::setup_structure_factor(const UnitCell* Ucell, const Modul
     ModuleBase::TITLE("PW_Basis","setup_structure_factor");
     ModuleBase::timer::tick("PW_Basis","setup_struc_factor");
     const std::complex<double> ci_tpi = ModuleBase::NEG_IMAG_UNIT * ModuleBase::TWO_PI;
-
+    this->ucell = Ucell;
     this->strucFac.create(Ucell->ntype, rho_basis->npw);
     ModuleBase::Memory::record("SF::strucFac", sizeof(std::complex<double>) * Ucell->ntype*rho_basis->npw);
 

source/module_hamilt_pw/hamilt_pwdft/structure_factor.h

@@ -53,6 +53,7 @@ class Structure_Factor
                                   ModuleBase::Vector3<double> q);
 
   private:
+    const UnitCell* ucell; 
     std::complex<float> * c_eigts1 = nullptr, * c_eigts2 = nullptr, * c_eigts3 = nullptr;
     std::complex<double> * z_eigts1 = nullptr, * z_eigts2 = nullptr, * z_eigts3 = nullptr;
     const ModulePW::PW_Basis* rho_basis = nullptr;

source/module_hamilt_pw/hamilt_pwdft/structure_factor_k.cpp

@@ -10,7 +10,7 @@ std::complex<double>* Structure_Factor::get_sk(const int ik,
                                                const ModulePW::PW_Basis_K* wfc_basis) const
 {
     ModuleBase::timer::tick("Structure_Factor", "get_sk");
-    const double arg = (wfc_basis->kvec_c[ik] * GlobalC::ucell.atoms[it].tau[ia]) * ModuleBase::TWO_PI;
+    const double arg = (wfc_basis->kvec_c[ik] * ucell->atoms[it].tau[ia]) * ModuleBase::TWO_PI;
     const std::complex<double> kphase = std::complex<double>(cos(arg), -sin(arg));
     const int npw = wfc_basis->npwk[ik];
     std::complex<double> *sk = new std::complex<double>[npw];
@@ -26,19 +26,22 @@ std::complex<double>* Structure_Factor::get_sk(const int ik,
         const int ixy = wfc_basis->is2fftixy[is];
         int ix = ixy / wfc_basis->fftny;
         int iy = ixy % wfc_basis->fftny;
-        if (ix >= int(nx / 2) + 1) {
+        if (ix >= int(nx / 2) + 1) 
+        {
             ix -= nx;
-}
-        if (iy >= int(ny / 2) + 1) {
+        }
+        if (iy >= int(ny / 2) + 1) 
+        {
             iy -= ny;
-}
-        if (iz >= int(nz / 2) + 1) {
+        }
+        if (iz >= int(nz / 2) + 1) 
+        {
             iz -= nz;
-}
+        }
         ix += this->rho_basis->nx;
         iy += this->rho_basis->ny;
         iz += this->rho_basis->nz;
-        const int iat = GlobalC::ucell.itia2iat(it, ia);
+        const int iat = ucell->itia2iat(it, ia);
         sk[igl] = kphase * this->eigts1(iat, ix) * this->eigts2(iat, iy) * this->eigts3(iat, iz);
     }
     ModuleBase::timer::tick("Structure_Factor", "get_sk");
@@ -66,33 +69,33 @@ void Structure_Factor::get_sk(Device* ctx,
 
     int iat = 0, _npw = wfc_basis->npwk[ik], eigts1_nc = this->eigts1.nc, eigts2_nc = this->eigts2.nc,
             eigts3_nc = this->eigts3.nc;
-    int *igl2isz = nullptr, *is2fftixy = nullptr, *atom_na = nullptr, *h_atom_na = new int[GlobalC::ucell.ntype];
-    FPTYPE *atom_tau = nullptr, *h_atom_tau = new FPTYPE[GlobalC::ucell.nat * 3], *kvec = wfc_basis->get_kvec_c_data<FPTYPE>();
+    int *igl2isz = nullptr, *is2fftixy = nullptr, *atom_na = nullptr, *h_atom_na = new int[ucell->ntype];
+    FPTYPE *atom_tau = nullptr, *h_atom_tau = new FPTYPE[ucell->nat * 3], *kvec = wfc_basis->get_kvec_c_data<FPTYPE>();
     std::complex<FPTYPE> *eigts1 = this->get_eigts1_data<FPTYPE>(), *eigts2 = this->get_eigts2_data<FPTYPE>(),
             *eigts3 = this->get_eigts3_data<FPTYPE>();
-    for (int it = 0; it < GlobalC::ucell.ntype; it++)
+    for (int it = 0; it < ucell->ntype; it++)
     {
-        h_atom_na[it] = GlobalC::ucell.atoms[it].na;
+        h_atom_na[it] = ucell->atoms[it].na;
     }
 #ifdef _OPENMP
 #pragma omp parallel for
 #endif
-    for (int iat = 0; iat < GlobalC::ucell.nat; iat++)
+    for (int iat = 0; iat < ucell->nat; iat++)
     {
-        int it = GlobalC::ucell.iat2it[iat];
-        int ia = GlobalC::ucell.iat2ia[iat];
-        auto *tau = reinterpret_cast<double *>(GlobalC::ucell.atoms[it].tau.data());
+        int it = ucell->iat2it[iat];
+        int ia = ucell->iat2ia[iat];
+        auto *tau = reinterpret_cast<double *>(ucell->atoms[it].tau.data());
         h_atom_tau[iat * 3 + 0] = static_cast<FPTYPE>(tau[ia * 3 + 0]);
         h_atom_tau[iat * 3 + 1] = static_cast<FPTYPE>(tau[ia * 3 + 1]);
         h_atom_tau[iat * 3 + 2] = static_cast<FPTYPE>(tau[ia * 3 + 2]);
     }
     if (device == base_device::GpuDevice)
     {
-        resmem_int_op()(ctx, atom_na, GlobalC::ucell.ntype);
-        syncmem_int_op()(ctx, cpu_ctx, atom_na, h_atom_na, GlobalC::ucell.ntype);
+        resmem_int_op()(ctx, atom_na, ucell->ntype);
+        syncmem_int_op()(ctx, cpu_ctx, atom_na, h_atom_na, ucell->ntype);
 
-        resmem_var_op()(ctx, atom_tau, GlobalC::ucell.nat * 3);
-        syncmem_var_op()(ctx, cpu_ctx, atom_tau, h_atom_tau, GlobalC::ucell.nat * 3);
+        resmem_var_op()(ctx, atom_tau, ucell->nat * 3);
+        syncmem_var_op()(ctx, cpu_ctx, atom_tau, h_atom_tau, ucell->nat * 3);
 
         igl2isz = wfc_basis->d_igl2isz_k;
         is2fftixy = wfc_basis->d_is2fftixy;
@@ -107,7 +110,7 @@ void Structure_Factor::get_sk(Device* ctx,
 
     cal_sk_op()(ctx,
                 ik,
-                GlobalC::ucell.ntype,
+                ucell->ntype,
                 wfc_basis->nx,
                 wfc_basis->ny,
                 wfc_basis->nz,
@@ -152,7 +155,7 @@ std::complex<double>* Structure_Factor::get_skq(int ik,
     for (int ig = 0; ig < npw; ig++)
     {
         ModuleBase::Vector3<double> qkq = wfc_basis->getgpluskcar(ik, ig) + q;
-        double arg = (qkq * GlobalC::ucell.atoms[it].tau[ia]) * ModuleBase::TWO_PI;
+        double arg = (qkq * ucell->atoms[it].tau[ia]) * ModuleBase::TWO_PI;
         skq[ig] = std::complex<double>(cos(arg), -sin(arg));
     }