From 62de2433e45df887df9ac6308c11623b704ba918 Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Thu, 24 Oct 2024 17:02:55 +0200 Subject: [PATCH] move GTOIntegralDecomposition to NumericalSettings --- .../schema_packages/numerical_settings.py | 22 +++++++++++++++++++ 1 file changed, 22 insertions(+) diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py index 515deea7..d8d2f781 100644 --- a/src/nomad_simulations/schema_packages/numerical_settings.py +++ b/src/nomad_simulations/schema_packages/numerical_settings.py @@ -887,3 +887,25 @@ def __init__(self, m_def: 'Section' = None, m_context: 'Context' = None, **kwarg def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) + + +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 + """ + + approximation_type = Quantity( + type=str, + description=""" + RIJ, RIK, RIJK, + """, + ) + + def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: + super().normalize(archive, logger) \ No newline at end of file