Merge pull request #715 from electronic-structure/fix-static-lto-build

fix compilation error for static library when lto is enabled

src/CMakeLists.txt

@@ -50,7 +50,6 @@ set(_SOURSES
   "k_point/generate_spinor_wave_functions.cpp"
   "k_point/k_point.cpp"
   "k_point/k_point_set.cpp"
-  "k_point/generate_gklo_basis.cpp"
   "k_point/test_fv_states.cpp"
   "function3d/field4d.cpp"
   "radial/radial_integrals.cpp"

src/k_point/k_point.cpp

@@ -1133,6 +1133,89 @@ K_point<T>::compute_gradient_wave_functions(Wave_functions<T>& phi, const int st
     }
 }
 
+template <typename T>
+void
+K_point<T>::generate_gklo_basis()
+{
+    /* find local number of row G+k vectors */
+    splindex<splindex_t::block_cyclic> spl_ngk_row(num_gkvec(), num_ranks_row_, rank_row_, ctx_.cyclic_block_size());
+    num_gkvec_row_ = spl_ngk_row.local_size();
+
+    igk_row_.resize(num_gkvec_row_);
+    for (int i = 0; i < num_gkvec_row_; i++) {
+        igk_row_[i] = spl_ngk_row[i];
+    }
+
+    /* find local number of column G+k vectors */
+    splindex<splindex_t::block_cyclic> spl_ngk_col(num_gkvec(), num_ranks_col_, rank_col_, ctx_.cyclic_block_size());
+    num_gkvec_col_ = spl_ngk_col.local_size();
+
+    igk_col_.resize(num_gkvec_col_);
+    for (int i = 0; i < num_gkvec_col_; i++) {
+        igk_col_[i] = spl_ngk_col[i];
+    }
+
+    /* mapping between local and global G+k vecotor indices */
+    igk_loc_.resize(num_gkvec_loc());
+    for (int i = 0; i < num_gkvec_loc(); i++) {
+        igk_loc_[i] = gkvec().offset() + i;
+    }
+
+    if (ctx_.full_potential()) {
+        splindex<splindex_t::block_cyclic> spl_nlo_row(num_gkvec() + unit_cell_.mt_lo_basis_size(), num_ranks_row_,
+                                                       rank_row_, ctx_.cyclic_block_size());
+        splindex<splindex_t::block_cyclic> spl_nlo_col(num_gkvec() + unit_cell_.mt_lo_basis_size(), num_ranks_col_,
+                                                       rank_col_, ctx_.cyclic_block_size());
+
+        lo_basis_descriptor lo_desc;
+
+        int idx{0};
+        /* local orbital basis functions */
+        for (int ia = 0; ia < unit_cell_.num_atoms(); ia++) {
+            auto& atom = unit_cell_.atom(ia);
+            auto& type = atom.type();
+
+            int lo_index_offset = type.mt_aw_basis_size();
+
+            for (int j = 0; j < type.mt_lo_basis_size(); j++) {
+                int l         = type.indexb(lo_index_offset + j).l;
+                int lm        = type.indexb(lo_index_offset + j).lm;
+                int order     = type.indexb(lo_index_offset + j).order;
+                int idxrf     = type.indexb(lo_index_offset + j).idxrf;
+                lo_desc.ia    = static_cast<uint16_t>(ia);
+                lo_desc.l     = static_cast<uint8_t>(l);
+                lo_desc.lm    = static_cast<uint16_t>(lm);
+                lo_desc.order = static_cast<uint8_t>(order);
+                lo_desc.idxrf = static_cast<uint8_t>(idxrf);
+
+                if (spl_nlo_row.local_rank(num_gkvec() + idx) == rank_row_) {
+                    lo_basis_descriptors_row_.push_back(lo_desc);
+                }
+                if (spl_nlo_col.local_rank(num_gkvec() + idx) == rank_col_) {
+                    lo_basis_descriptors_col_.push_back(lo_desc);
+                }
+
+                idx++;
+            }
+        }
+        assert(idx == unit_cell_.mt_lo_basis_size());
+
+        atom_lo_cols_.clear();
+        atom_lo_cols_.resize(unit_cell_.num_atoms());
+        for (int i = 0; i < num_lo_col(); i++) {
+            int ia = lo_basis_descriptor_col(i).ia;
+            atom_lo_cols_[ia].push_back(i);
+        }
+
+        atom_lo_rows_.clear();
+        atom_lo_rows_.resize(unit_cell_.num_atoms());
+        for (int i = 0; i < num_lo_row(); i++) {
+            int ia = lo_basis_descriptor_row(i).ia;
+            atom_lo_rows_[ia].push_back(i);
+        }
+    }
+}
+
 template class K_point<double>;
 #ifdef USE_FP32
 template class K_point<float>;