Merge branch 'master' into improve_gen_grids

README.md

@@ -3,6 +3,9 @@ GPU plugin for PySCF
 Installation
 --------
 
+> [!NOTE]
+> The compiled binary packages support compute capability 7.0 and later (Volta and later, such as Tesla V100, RTX 20 series and later). For older GPUs, please compile the package with the source code as follows.
+
 For **CUDA 11.x**
 ```sh
 pip3 install gpu4pyscf-cuda11x

examples/dft_driver.py

@@ -55,6 +55,7 @@
 e_tot = mf_df.kernel()
 scf_time = time.time() - start_time
 print(f'compute time for energy: {scf_time:.3f} s')
+exit()
 
 start_time = time.time()
 g = mf_df.nuc_grad_method()

gpu4pyscf/lib/cutensor.py

@@ -30,10 +30,11 @@
     _contraction_finds = {}
 
     cutensor_backend.init(_handle)
-
+    CUTENSOR_ALGO_DEFAULT = cutensor_backend.ALGO_DEFAULT
 except ImportError:
     cutensor = None
-
+    CUTENSOR_ALGO_DEFAULT = None
+
 def _create_mode_with_cache(mode):
     integer_mode = []
     for x in mode:
@@ -81,7 +82,7 @@ def create_contraction_descriptor(handle,
     _contraction_descriptors[key] = desc
     return desc
 
-def create_contraction_find(handle, algo=cutensor_backend.ALGO_DEFAULT):
+def create_contraction_find(handle, algo=CUTENSOR_ALGO_DEFAULT):
     key = (handle.ptr, algo)
     if key in _contraction_finds:
         find = _contraction_finds[key]