From 0f52e17e99e14bc84eb653c8cdb625b2438d694d Mon Sep 17 00:00:00 2001 From: "xiaojie.wu" Date: Wed, 4 Dec 2024 02:21:41 +0800 Subject: [PATCH] remove temp changes --- examples/00-h2o.py | 2 -- gpu4pyscf/df/hessian/rhf.py | 2 +- gpu4pyscf/df/int3c2e.py | 2 +- 3 files changed, 2 insertions(+), 4 deletions(-) diff --git a/examples/00-h2o.py b/examples/00-h2o.py index beb795d1..5ed2b6d1 100644 --- 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 index 41730b10..c202402a 100644 --- 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 index 09ec88cf..9ed010dc 100644 --- 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(): '''