From 6d01275d47ffd484ad4374863d39b82c5c3b999a Mon Sep 17 00:00:00 2001 From: Qiming Sun Date: Wed, 18 Sep 2024 07:44:00 -0700 Subject: [PATCH] Change default Treutler-Ahlrichs grids --- pyscf/dft/radi.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyscf/dft/radi.py b/pyscf/dft/radi.py index c986008962..718aea118c 100644 --- a/pyscf/dft/radi.py +++ b/pyscf/dft/radi.py @@ -32,8 +32,8 @@ # Note that using the atom-specific radius may slightly alter the results of # numerical integration, potentially leading to differences of ~ 1e-6 per atom # in total energy. -# Enable this flag to ensure results are comparable across different packages. -ATOM_SPECIFIC_TREUTLER_GRIDS = getattr(__config__, 'ATOM_SPECIFIC_TREUTLER_GRIDS', False) +# Disable this flag to make DFT grids consistent with old PySCF versions. +ATOM_SPECIFIC_TREUTLER_GRIDS = getattr(__config__, 'ATOM_SPECIFIC_TREUTLER_GRIDS', True) # P.M.W. Gill, B.G. Johnson, J.A. Pople, Chem. Phys. Letters 209 (1993) 506-512 SG1RADII = numpy.array((