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 """