fix conflict #7462 #7475 #7478

Author: maki49

source/source_io/module_hs/write_H_terms.cpp

@@ -48,7 +48,7 @@ static void setup_veff_hcontainer(hamilt::HContainer<double>& hR,
             const int T2 = adjs.ntype[ad];
             const int I2 = adjs.natom[ad];
             const int iat2 = ucell.itia2iat(T2, I2);
-            if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0)
+            if (paraV->is_invalid_atom_pair(iat1, iat2))
             {
                 continue;
             }
@@ -345,7 +345,7 @@ void write_h_vxc(WriteHParams& params)
 
     ModuleBase::matrix v_xc;
     double etxc, vtxc;
-    std::tie(etxc, vtxc, v_xc) = XC_Functional::v_xc(nrxx, chg, &ucell);
+    std::tie(etxc, vtxc, v_xc) = XC_Functional::v_xc(nrxx, chg, &ucell, PARAM.inp.nspin, PARAM.globalv.domag, PARAM.globalv.domag_z);
 
     for (int ispin = 0; ispin < nspin_out; ispin++)
     {

source/source_lcao/module_operator_lcao/ekinetic_dh.hpp

@@ -40,7 +40,7 @@ void EKinetic<OperatorLCAO<TK, TR>>::cal_dH(std::array<std::vector<hamilt::HCont
                 continue;
             }
 
-            if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0)
+            if (paraV->is_invalid_atom_pair(iat1, iat2))
             {
                 continue;
             }

source/source_lcao/module_operator_lcao/nonlocal_dh.hpp

@@ -58,7 +58,7 @@ void Nonlocal<OperatorLCAO<TK, TR>>::cal_dH(std::array<std::vector<hamilt::HCont
                 const int iat2 = this->ucell->itia2iat(T2, I2);
                 const ModuleBase::Vector3<int>& R_index2 = adjs.box[ad2];
 
-                if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0)
+                if (paraV->is_invalid_atom_pair(iat1, iat2))
                 {
                     continue;
                 }

source/source_lcao/module_operator_lcao/veff_dh.hpp

@@ -44,7 +44,7 @@ void Veff<OperatorLCAO<TK, TR>>::cal_dH(std::array<std::vector<hamilt::HContaine
             const int T2 = adjs.ntype[ad];
             const int I2 = adjs.natom[ad];
             const int iat2 = this->ucell->itia2iat(T2, I2);
-            if (paraV->get_row_size(iat1) <= 0 || paraV->get_col_size(iat2) <= 0)
+            if (paraV->is_invalid_atom_pair(iat1, iat2))
             {
                 continue;
             }
@@ -227,9 +227,7 @@ void Veff<OperatorLCAO<TK, TR>>::cal_dH(std::array<std::vector<hamilt::HContaine
                 const int gr0 = iat2iwt[iat1];
                 const int gc0 = iat2iwt[iat2];
 
-                // Does this rank store the (iat1,iat2,R) sub-block at all?  If so, cache the
-                // owner-only pointers (identical for every orbital pair within the block).
-                const bool owns_block = (paraV->get_row_size(iat1) > 0 && paraV->get_col_size(iat2) > 0);
+                const bool owns_block = !paraV->is_invalid_atom_pair(iat1, iat2);
                 double* dm_ptr = nullptr;
                 int col_size = 0;
                 // save the address of the (iat1,iat2,R) block in each dhR[d][iat] for quick access within the loop

source/source_lcao/module_ri/Exx_LRI_interface.hpp

@@ -102,8 +102,8 @@ void Exx_LRI_Interface<T, Tdata>::cal_exx_dHs(const UnitCell& ucell,
     // build D(R) from the current mixed D(k) (mirrors the Ds construction in exx_iter_finish)
     const std::vector<std::map<TA, std::map<TAC, RI::Tensor<Tdata>>>> Ds
         = PARAM.globalv.gamma_only_local
-        ? RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell, *this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_gamma_out(), pv, nspin)
-        : RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell, *this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_k_out(), pv, nspin, this->exx_spacegroup_symmetry);
+        ? RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell, *this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_out(), pv, nspin)
+        : RI_2D_Comm::split_m2D_ktoR<Tdata>(ucell, *this->exx_ptr->p_kv, this->mix_DMk_2D.get_DMk_out(), pv, nspin, this->exx_spacegroup_symmetry);
     this->cal_exx_dHs(Ds, ucell, pv);
 }