fix error in module_lr

Author: dzzz2001

source/module_esolver/esolver_ks_lcao.cpp

@@ -94,10 +94,6 @@ ESolver_KS_LCAO<TK, TR>::ESolver_KS_LCAO()
 template <typename TK, typename TR>
 ESolver_KS_LCAO<TK, TR>::~ESolver_KS_LCAO()
 {
-#ifndef __OLD_GINT
-    // release gint_info
-    ModuleGint::Gint::set_gint_info(nullptr);
-#endif
 }
 
 template <typename TK, typename TR>

source/module_esolver/esolver_ks_lcao.h

@@ -95,6 +95,11 @@ class ESolver_KS_LCAO : public ESolver_KS<TK>
     //! Grid integration: used to store some basic information
     Grid_Technique GridT;
 
+#ifndef __OLD_GINT
+    //! GintInfo: used to store some basic infomation about module_gint
+    std::unique_ptr<ModuleGint::GintInfo> gint_info_;
+#endif
+
     //! NAO orbitals: two-center integrations
     TwoCenterBundle two_center_bundle_;
 

source/module_esolver/lcao_before_scf.cpp

@@ -104,7 +104,8 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
 
     //! 6) prepare grid integral
 #else
-    auto gint_info = std::make_shared<ModuleGint::GintInfo>(
+    gint_info_.reset(
+        new ModuleGint::GintInfo(
         this->pw_big->nbx,
         this->pw_big->nby,
         this->pw_big->nbz,
@@ -119,8 +120,8 @@ void ESolver_KS_LCAO<TK, TR>::before_scf(UnitCell& ucell, const int istep)
         this->pw_big->nbzp,
         orb_.Phi,
         ucell,
-        this->gd);
-    ModuleGint::Gint::set_gint_info(gint_info);
+        this->gd));
+    ModuleGint::Gint::set_gint_info(gint_info_.get());
 #endif
 
     // 7) For each atom, calculate the adjacent atoms in different cells

source/module_esolver/lcao_others.cpp

@@ -134,7 +134,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
     // prepare grid in Gint
     LCAO_domain::grid_prepare(this->GridT, this->GG, this->GK, ucell, orb_, *this->pw_rho, *this->pw_big);
 #else
-    auto gint_info = std::make_shared<ModuleGint::GintInfo>(
+    gint_info_.reset(
+        new ModuleGint::GintInfo(
         this->pw_big->nbx,
         this->pw_big->nby,
         this->pw_big->nbz,
@@ -149,8 +150,8 @@ void ESolver_KS_LCAO<TK, TR>::others(UnitCell& ucell, const int istep)
         this->pw_big->nbzp,
         orb_.Phi,
         ucell,
-        this->gd);
-    ModuleGint::Gint::set_gint_info(gint_info);
+        this->gd));
+    ModuleGint::Gint::set_gint_info(gint_info_.get());
 #endif
 
     // (2)For each atom, calculate the adjacent atoms in different cells

source/module_hamilt_lcao/module_gint/temp_gint/gint.cpp

@@ -3,6 +3,6 @@
 namespace ModuleGint
 {
 
-std::shared_ptr<GintInfo> Gint::gint_info_ = nullptr;
+GintInfo* Gint::gint_info_ = nullptr;
 
 }

source/module_hamilt_lcao/module_gint/temp_gint/gint.h

@@ -14,13 +14,13 @@ class Gint
 
     // note that gint_info_ is a static member variable
     // it is shared by all instances of Gint
-    static void set_gint_info(std::shared_ptr<GintInfo> gint_info)
+    static void set_gint_info(GintInfo* gint_info)
     {
         gint_info_ = gint_info;
     }
 
     protected:
-    static std::shared_ptr<GintInfo> gint_info_;
+    static GintInfo* gint_info_;
 };
 
 }

source/module_hamilt_lcao/module_gint/temp_gint/gint_common.cpp

@@ -146,19 +146,12 @@ void transfer_dm_2d_to_gint(
 {
     ModuleBase::TITLE("Gint", "transfer_dm_2d_to_gint");
     ModuleBase::timer::tick("Gint", "transfer_dm_2d_to_gint");
-    assert(PARAM.inp.nspin == dm_gint.size()
-           && "The size of dm_gint should be equal to the number of spins!");
-    if(PARAM.inp.nspin != 4)
-    {
-        assert(dm.size() == PARAM.inp.nspin);
-    } else
-    {
-        assert(dm.size() == 1);
-    }
 
     if (PARAM.inp.nspin != 4)
     {
-        for (int is = 0; is < PARAM.inp.nspin; is++)
+        // dm_gint.size() usually equals to PARAM.inp.nspin,
+        // but there is exception within module_lr
+        for (int is = 0; is < dm_gint.size(); is++)
         {
 #ifdef __MPI
             hamilt::transferParallels2Serials(*dm[is], &dm_gint[is]);

source/module_hamilt_lcao/module_gint/temp_gint/gint_info.cpp

@@ -42,7 +42,7 @@ GintInfo::GintInfo(
         biggrids_.push_back(std::make_shared<BigGrid>(i));
     }
 
-    // initialize the atoms
+    // initialize the atoms and the numerical orbital
     init_atoms_(ucell_->ntype, ucell_->atoms, Phi);
 
     // initialize trace_lo_ and lgd_
@@ -82,12 +82,14 @@ void GintInfo::init_atoms_(int ntype, const Atom* atoms, const Numerical_Orbital
     int iat = 0;
     is_atom_in_proc_.resize(ucell_->nat, false);
     atoms_.resize(ucell_->nat);
+    orbs_.resize(ntype);
 
 // TODO: USE OPENMP TO PARALLELIZE THIS LOOP
     for(int i = 0; i < ntype; i++)
     {
         const auto& atom = atoms[i];
-        const auto *orb = &Phi[i];
+        orbs_[i] = Phi[i];
+        const auto *orb = &orbs_[i];
 
         // rcut extends to the maximum big grids in x, y, z directions
         Vec3i ext_bgrid = biggrid_info_->max_ext_bgrid_num(atom.Rcut);

source/module_hamilt_lcao/module_gint/temp_gint/gint_info.h

@@ -92,8 +92,11 @@ class GintInfo
     // map the global index of atomic orbitals to local index
     std::vector<int> trace_lo_;
 
+    // store the information about Numerical orbitals
+    std::vector<Numerical_Orbital> orbs_;
+
     // total num of atomic orbitals on this proc
-    int lgd_;
+    int lgd_ = 0;
 
     #ifdef __CUDA
     public:

source/module_hamilt_lcao/module_gint/temp_gint/gint_interface.cpp

@@ -101,17 +101,18 @@ void cal_gint_vl_metagga(
 void cal_gint_rho(
     const std::vector<HContainer<double>*>& dm_vec,
     const int nspin,
-    double **rho)
+    double **rho,
+    bool is_dm_symm)
 {
     #ifdef __CUDA
     if(PARAM.inp.device == "gpu")
     {
-        Gint_rho_gpu gint_rho(dm_vec, nspin, rho);
+        Gint_rho_gpu gint_rho(dm_vec, nspin, rho, is_dm_symm);
         gint_rho.cal_gint();
     } else
     #endif
     {
-        Gint_rho gint_rho(dm_vec, nspin, rho);
+        Gint_rho gint_rho(dm_vec, nspin, rho, is_dm_symm);
         gint_rho.cal_gint();
     }
 }