From 8d60b1c1e76a12f2e9a32af7c41a4f671b25ad9d Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Wed, 30 Oct 2024 10:17:38 -0700 Subject: [PATCH] Fix fields in VHFOpt struct due to the change in pyscf-2.7 --- pyscf/lrdf/lrdf.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyscf/lrdf/lrdf.py b/pyscf/lrdf/lrdf.py index e10723cb..63a28cf8 100644 --- a/pyscf/lrdf/lrdf.py +++ b/pyscf/lrdf/lrdf.py @@ -245,10 +245,10 @@ def __init__(self, mol, intor=None, prescreen='CVHFnoscreen', @property def direct_scf_tol(self): - return np.exp(self._this.direct_scf_cutoff) + return np.exp(self._this.direct_scf_tol) @direct_scf_tol.setter def direct_scf_tol(self, v): - self._this.direct_scf_cutoff = np.log(v) + self._this.direct_scf_tol = np.log(v) def init_cvhf_direct(self, mol, intor=None, qcondname=None): nbas = mol.nbas