updated readme

bytedance · Jan 25, 2024 · 371d460 · 371d460
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diff --git a/README.md b/README.md
@@ -50,8 +50,7 @@ Features
 - Dispersion corrections via [DFTD3](https://github.com/dftd3/simple-dftd3) and [DFTD4](https://github.com/dftd4/dftd4);
 - Nonlocal functional correction (vv10) for SCF and gradient;
 - ECP is supported and calculated on CPU;
-- PCM solvent models, analytical gradients, and semi-analytical Hessian matrix;
-- SMD solvent models and solvation free energy
+- PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix;
 
 Limitations
 --------

diff --git a/examples/16-smd.py b/examples/16-smd.py
@@ -41,6 +41,5 @@
 gradobj = mf.nuc_grad_method()
 f = gradobj.kernel()
 
-exit()
 hessobj = mf.Hessian()
 h = hessobj.kernel()
diff --git a/examples/16-smd.py.lprof b/examples/16-smd.py.lprof
diff --git a/gpu4pyscf/lib/cupy_helper.py b/gpu4pyscf/lib/cupy_helper.py
@@ -393,10 +393,8 @@ def cart2sph(t, axis=0, ang=1, out=None):
     t_cart = t.reshape([i0*nli, li_size[0], i3])
     if(out is not None):
         out = out.reshape([i0*nli, li_size[1], i3])
-        out[:] = cupy.einsum('min,ip->mpn', t_cart, c2s)
-    else:
-        out = cupy.einsum('min,ip->mpn', t_cart, c2s)
-    return out.reshape(out_shape)
+    t_sph = contract('min,ip->mpn', t_cart, c2s, out=out)
+    return t_sph.reshape(out_shape)
 
 # a copy with modification from
 # https://github.com/pyscf/pyscf/blob/9219058ac0a1bcdd8058166cad0fb9127b82e9bf/pyscf/lib/linalg_helper.py#L1536