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move GTOIntegralDecomposition to NumericalSettings
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src/nomad_simulations/schema_packages/numerical_settings.py

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@@ -887,3 +887,25 @@ def __init__(self, m_def: 'Section' = None, m_context: 'Context' = None, **kwarg
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def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
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super().normalize(archive, logger)
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class GTOIntegralDecomposition(NumericalSettings):
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"""
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A general class for integral decomposition techniques for Coulomb and exchange integrals.
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Examples:
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Resolution of identity (RI-approximation):
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RI
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RIJK
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....
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Chain-of-spheres (COSX) algorithm for exchange: doi:10.1016/j.chemphys.2008.10.036
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"""
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approximation_type = Quantity(
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type=str,
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description="""
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RIJ, RIK, RIJK,
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""",
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)
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def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
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super().normalize(archive, logger)

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