diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index d7ba47bd..b8da0f99 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -889,63 +889,26 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) -class ResolutionOfIdentity(NumericalSettings): +class IntegralDecomposition(NumericalSettings): """ - The RI related numerical settings for 2-electron integrals. - It is also known as Density Fitting and currently used interchangeably. + A general class for integral decomposition techniques for Coulomb and exchange integrals. + Examples: + Resolution of identity (RI-approximation): + Chain-of-spheres (COSX) algorithm for exchange: doi:10.1016/j.chemphys.2008.10.036 """ - approximation = Quantity( - type=str, - description=""" - The approach, e.g. RIJ, RI-JK, RI-C, RICD - DCCD... - """, - ) - - # TODO: connect to the AtomCenteredBasisSet - - aux_basis_set = Quantity( - #type=AtomCenteredBasisSet - type=str, - description=""" - the auxiliary basis set. - """, - ) - - def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: - super().normalize(archive, logger) - - -class ChainOfSpheres(NumericalSettings): - """ - Draft COSX and SENEX stuff. will find a good name. - combine both COSX and RI - """ - - approximation = Quantity( - type=str, - description=""" - The approach, e.g. RIJ, RI-JK, RI-C, RICD - DCCD... - """, - ) - - # TODO: connect to the AtomCenteredBasisSet - aux_basis_set = Quantity( + approximation_type = Quantity( type=str, description=""" - the auxiliary basis set. + RIJ, RIK, RIJK, """, ) - # TODO: connect to Mesh/Numerical Integration settings - - grid_settings = Quantity( + auxiliary_basis = Quantity( type=str, description=""" - connect to Mesh and numerical grid settings later. + # TODO: connect to AtomCenteredBasisSet """, )