fix compilation error when MPI is disabled

Author: dzzz2001

source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp

@@ -167,7 +167,7 @@ void transfer_dm_2d_to_gint(
         HContainer<T> dm_full = gint_info.get_hr<T>(npol);
         hamilt::transferParallels2Serials(*dm[0], &dm_full);
 #else
-        HContainer<T>& dm_full = dm[0];
+        HContainer<T>& dm_full = *(dm[0]);
 #endif
         std::vector<T*> tmp_pointer(4, nullptr);
         for (int iap = 0; iap < dm_full.size_atom_pairs(); iap++)
@@ -220,18 +220,20 @@ int localIndex(int globalindex, int nblk, int nprocs, int& myproc)
 
 template <typename T>
 void wfc_2d_to_gint(const T* wfc_2d,
+                    int nbands,  // needed if MPI is disabled
+                    int nlocal,  // needed if MPI is disabled
                     const Parallel_Orbitals& pv,
                     T* wfc_gint,
                     const GintInfo& gint_info)
 {
     ModuleBase::TITLE("Gint", "wfc_2d_to_gint");
     ModuleBase::timer::tick("Gint", "wfc_2d_to_gint");
 
+#ifdef __MPI
     // dimension related
-    const int nlocal = pv.desc_wfc[2];
-    const int nbands = pv.desc_wfc[3];
+    nlocal = pv.desc_wfc[2];
+    nbands = pv.desc_wfc[3];
 
-#ifdef __MPI
     const std::vector<int>& trace_lo = gint_info.get_trace_lo();
 
     // MPI and memory related
@@ -303,7 +305,7 @@ void wfc_2d_to_gint(const T* wfc_2d,
     {
         for (int j = 0; j < nlocal; ++j)
         {
-            wfc_k_grid[i * nlocal + j] = psi[0](i, j);
+            wfc_gint[i * nlocal + j] = wfc_2d[i * nlocal + j];
         }
     }
 #endif
@@ -326,11 +328,15 @@ template void transfer_dm_2d_to_gint(
     std::vector<HContainer<std::complex<double>>>& dm_gint);
 template void wfc_2d_to_gint(
     const double* wfc_2d,
+    int nbands,
+    int nlocal,
     const Parallel_Orbitals& pv,
     double* wfc_grid,
     const GintInfo& gint_info);
 template void wfc_2d_to_gint(
     const std::complex<double>* wfc_2d,
+    int nbands,
+    int nlocal,
     const Parallel_Orbitals& pv,
     std::complex<double>* wfc_grid,
     const GintInfo& gint_info);

source/module_hamilt_lcao/module_gint/temp_gint/gint_common.h

@@ -20,5 +20,5 @@ namespace ModuleGint
         std::vector<HContainer<T>>& dm_gint);
 
     template<typename T>
-    void wfc_2d_to_gint(const T* wfc_2d, const Parallel_Orbitals& pv, T* wfc_grid, const GintInfo& gint_info);
+    void wfc_2d_to_gint(const T* wfc_2d, int nbands, int nlocal, const Parallel_Orbitals& pv, T* wfc_grid, const GintInfo& gint_info);
 }

source/module_hamilt_lcao/module_gint/temp_gint/gint_env_gamma.cpp

@@ -9,11 +9,12 @@ Gint_env_gamma::Gint_env_gamma(
     const double* psid,
     const Parallel_Orbitals* pv,
     const int nbands,
+    const int nlocal,
     double* rho)
     :rho_(rho)
 {
     wfc_gint_.resize(nbands * gint_info_->get_lgd());
-    wfc_2d_to_gint(psid, *pv, wfc_gint_.data(), *gint_info_);
+    wfc_2d_to_gint(psid, nbands, nlocal, *pv, wfc_gint_.data(), *gint_info_);
 }
 
 void Gint_env_gamma::cal_env_band(const int iband)

source/module_hamilt_lcao/module_gint/temp_gint/gint_env_gamma.h

@@ -16,12 +16,12 @@ class Gint_env_gamma : public Gint
         const double* psid,
         const Parallel_Orbitals* pv,
         const int nbands,
+        const int nlocal,
         double* rho);
 
     void cal_env_band(const int iband);
 
     private:
-
     // output
     double* rho_;
 

source/module_hamilt_lcao/module_gint/temp_gint/gint_env_k.cpp

@@ -11,14 +11,15 @@ Gint_env_k::Gint_env_k(
     const std::vector<Vec3d>& kvec_c,
     const std::vector<Vec3d>& kvec_d,
     const int nbands,
+    const int nlocal,
     const int ik,
     const int nspin,
     const int npol,
     double* rho)
     :kvec_c_(kvec_c), kvec_d_(kvec_d), ik_(ik), nspin_(nspin), npol_(npol), rho_(rho)
 {
     wfc_gint_.resize(nbands * gint_info_->get_lgd());
-    wfc_2d_to_gint(psid, *pv, wfc_gint_.data(), *gint_info_);
+    wfc_2d_to_gint(psid, nbands, nlocal, *pv, wfc_gint_.data(), *gint_info_);
 }
 
 void Gint_env_k::cal_env_band(const int iband)

source/module_hamilt_lcao/module_gint/temp_gint/gint_env_k.h

@@ -18,6 +18,7 @@ class Gint_env_k : public Gint
         const std::vector<Vec3d>& kvec_c,
         const std::vector<Vec3d>& kvec_d,
         const int nbands,
+        const int nlocal,
         const int ik,
         const int nspin,
         const int npol,

source/module_io/get_wf_lcao.cpp

@@ -112,7 +112,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     #endif
 #else
-        ModuleGint::Gint_env_gamma gint_env(psid->get_pointer(), &para_orb, nbands, pes_->charge->rho[is]);
+        ModuleGint::Gint_env_gamma gint_env(psid->get_pointer(), &para_orb, nbands, nlocal, pes_->charge->rho[is]);
 #endif
         for (int ib = 0; ib < nbands; ++ib)
         {
@@ -189,7 +189,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
         }
     #endif
 #else
-        ModuleGint::Gint_env_gamma gint_env(psid->get_pointer(), &para_orb, nbands, pes_->charge->rho[is]);
+        ModuleGint::Gint_env_gamma gint_env(psid->get_pointer(), &para_orb, nbands, nlocal, pes_->charge->rho[is]);
 #endif
         for (int ib = 0; ib < nbands; ++ib)
         {
@@ -341,7 +341,7 @@ void Get_wf_lcao::begin(const UnitCell& ucell,
     #endif
 #else
         ModuleGint::Gint_env_k gint_env(psi->get_pointer(), &para_orb, kv.kvec_c, kv.kvec_d,
-                                        nbands, ik, PARAM.inp.nspin, PARAM.globalv.npol, pes_->charge->rho[ispin]);
+                                        nbands, nlocal, ik, PARAM.inp.nspin, PARAM.globalv.npol, pes_->charge->rho[ispin]);
 #endif
 
         for (int ib = 0; ib < nbands; ++ib)