Fix a bug caused by libtorch>=2.6.0. (#6461)

* Fix a bug caused by libtorch>=2.6.0.

* Update docs.

Author: ErjieWu

docs/quick_start/easy_install.md

@@ -261,7 +261,7 @@ export CMAKE_PREFIX_PATH=`python -c 'import torch;print(torch.utils.cmake_prefix
 And, follow the instructions in [Build and Install](#build-and-install) part above withou manually setting paths to dependencies.
 See [the advanced installation guide](../advanced/install.md) for more features.
 Make sure the environment variables are set before running `cmake`.
-Possible command: `cmake -B build -DENABLE_DEEPKS=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON`.
+Possible command: `cmake -B build -DENABLE_MLALGO=ON -DENABLE_LIBXC=ON -DENABLE_LIBRI=ON`.
 
 ## Command line options
 

source/source_lcao/module_deepks/deepks_basic.cpp

@@ -31,7 +31,7 @@ void DeePKS_domain::cal_gevdm(const int nat,
             // repeat each block for nm times in an additional dimension
             torch::Tensor tmp_x = pdm[inl].reshape({nm, nm}).unsqueeze(0).repeat({nm, 1, 1});
             // torch::Tensor tmp_y = std::get<0>(torch::symeig(tmp_x, true));
-            torch::Tensor tmp_y = std::get<0>(torch::linalg::eigh(tmp_x, "U"));
+            torch::Tensor tmp_y = std::get<0>(torch::linalg_eigh(tmp_x, "U"));
             torch::Tensor tmp_yshell = torch::eye(nm, torch::TensorOptions().dtype(torch::kFloat64));
             std::vector<torch::Tensor> tmp_rpt; // repeated-pdm-tensor (x)
             std::vector<torch::Tensor> tmp_rdt; // repeated-d-tensor (y)

source/source_lcao/module_deepks/deepks_descriptor.cpp

@@ -65,7 +65,7 @@ void DeePKS_domain::cal_descriptor(const int nat,
         std::tuple<torch::Tensor, torch::Tensor> d_v(descriptor[inl], vd);
         // d_v = torch::symeig(pdm[inl], /*eigenvalues=*/true,
         // /*upper=*/true);
-        d_v = torch::linalg::eigh(pdm[inl], /*uplo*/ "U");
+        d_v = torch::linalg_eigh(pdm[inl], /*uplo*/ "U");
         descriptor[inl] = std::get<0>(d_v);
     }
     ModuleBase::timer::tick("DeePKS_domain", "cal_descriptor");

toolchain/build_abacus_intel.sh

@@ -48,12 +48,12 @@ cmake -B $BUILD_DIR -DCMAKE_INSTALL_PREFIX=$PREFIX \
         -DENABLE_RAPIDJSON=ON \
         -DRapidJSON_DIR=$RAPIDJSON \
         -DLIBRI_DIR=$LIBRI \
-	-DLIBCOMM_DIR=$LIBCOMM \
-#         -DENABLE_DEEPKS=1 \
+	    -DLIBCOMM_DIR=$LIBCOMM \
+#         -DENABLE_MLALGO=1 \
 #         -DTorch_DIR=$LIBTORCH \
 #         -Dlibnpy_INCLUDE_DIR=$LIBNPY \
-#	  -DENABLE_LIBRI=ON \
-# 	  -DDeePMD_DIR=$DEEPMD \
+#	      -DENABLE_LIBRI=ON \
+# 	      -DDeePMD_DIR=$DEEPMD \
 #         -DUSE_CUDA=ON \
 #         -DENABLE_CUSOLVERMP=ON \
 #         -D CAL_CUSOLVERMP_PATH=/opt/nvidia/hpc_sdk/Linux_x86_64/2x.xx/math_libs/1x.x/targets/x86_64-linux/lib