From a0c48e5060a2913b53b660d03b9824c6646877cb Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Wed, 16 Oct 2024 16:09:49 +0200 Subject: [PATCH] rename IntegralDecomposition to GTOIntegralDecomposition --- src/nomad_simulations/schema_packages/numerical_settings.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index b8da0f99..25af498a 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -889,11 +889,15 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) -class IntegralDecomposition(NumericalSettings): +class GTOIntegralDecomposition(NumericalSettings): """ A general class for integral decomposition techniques for Coulomb and exchange integrals. + Examples: Resolution of identity (RI-approximation): + RI + RIJK + .... Chain-of-spheres (COSX) algorithm for exchange: doi:10.1016/j.chemphys.2008.10.036 """