remove temp changes

pyscf · Dec 3, 2024 · 0f52e17 · 0f52e17
1 parent 65506a3
commit 0f52e17
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Showing 3 changed files with 2 additions and 4 deletions.
diff --git a/examples/00-h2o.py b/examples/00-h2o.py
@@ -80,5 +80,3 @@
 h_dft = h_dft.transpose([0,2,1,3]).reshape(3*natm,3*natm)
 h_diag = h_dft.sum(axis=0)
 h_dft -= np.diag(h_diag)
-
-print(np.linalg.norm(h_dft))
diff --git a/gpu4pyscf/df/hessian/rhf.py b/gpu4pyscf/df/hessian/rhf.py
@@ -44,7 +44,7 @@
 from gpu4pyscf.df.grad.rhf import _gen_metric_solver
 
 LINEAR_DEP_THR = df.LINEAR_DEP_THR
-BLKSIZE = 256
+BLKSIZE = 128
 ALIGNED = getattr(__config__, 'ao_aligned', 32)
 GB = 1024*1024*1024
 

diff --git a/gpu4pyscf/df/int3c2e.py b/gpu4pyscf/df/int3c2e.py
@@ -30,7 +30,7 @@
 FREE_CUPY_CACHE = True
 STACK_SIZE_PER_THREAD = 8192 * 4
 BLKSIZE = 128
-NROOT_ON_GPU = 9
+NROOT_ON_GPU = 7
 
 def make_fake_mol():
     '''