From 05d4521bec749645963a13b67015ed093b353d0c Mon Sep 17 00:00:00 2001 From: Xiaojie Wu Date: Sat, 4 May 2024 11:12:51 -0700 Subject: [PATCH] fixed df class names (#145) --- examples/00-h2o.py | 2 +- gpu4pyscf/df/df_jk.py | 2 +- gpu4pyscf/grad/dispersion.py | 2 -- 3 files changed, 2 insertions(+), 4 deletions(-) diff --git a/examples/00-h2o.py b/examples/00-h2o.py index 657a928d..acaa740b 100644 --- a/examples/00-h2o.py +++ b/examples/00-h2o.py @@ -36,7 +36,7 @@ atom=atom, # water molecule basis='def2-tzvpp', # basis set output='./pyscf.log', # save log file - verbose=1 # control + verbose=1 # control the level of print info ) mf_GPU = rks.RKS( # restricted Kohn-Sham DFT diff --git a/gpu4pyscf/df/df_jk.py b/gpu4pyscf/df/df_jk.py index 0b08f223..eb391541 100644 --- a/gpu4pyscf/df/df_jk.py +++ b/gpu4pyscf/df/df_jk.py @@ -124,7 +124,7 @@ class _DFHF: ''' to_gpu = utils.to_gpu device = utils.device - + __name_mixin__ = 'DF' _keys = {'rhoj', 'rhok', 'disp', 'screen_tol'} def __init__(self, mf, dfobj, only_dfj): diff --git a/gpu4pyscf/grad/dispersion.py b/gpu4pyscf/grad/dispersion.py index 2b8799ea..b3621828 100644 --- a/gpu4pyscf/grad/dispersion.py +++ b/gpu4pyscf/grad/dispersion.py @@ -46,8 +46,6 @@ def get_dispersion(mf_grad, disp_version=None): from gpu4pyscf.lib import dftd4 dftd4_model = dftd4.DFTD4Dispersion(mol, xc=method) res = dftd4_model.get_dispersion(grad=True) - print(method, disp_version) - print(res.get("gradient")) return res.get("gradient") else: raise RuntimeError(f'dispersion correction: {disp_version} is not supported.')