From d436e95deffe59272913fb561525f37ca1c750dc Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Tue, 24 Sep 2024 14:26:59 +0200 Subject: [PATCH] add main and auxiliary basis set quantities to AtomCenteredBasisSet --- .../schema_packages/basis_set.py | 30 ++++++++++++++++++- 1 file changed, 29 insertions(+), 1 deletion(-) diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py index bbd763e0..cea559ec 100644 --- a/src/nomad_simulations/schema_packages/basis_set.py +++ b/src/nomad_simulations/schema_packages/basis_set.py @@ -200,13 +200,41 @@ class AtomCenteredBasisSet(BasisSetComponent): Defines an atom-centered basis set. """ + main_basis_set = Quantity( + type=str, + description=""" + Name of the main basis set. + """, + ) + + aux_c_basis_set = Quantity( + type=str, + description=""" + AuxC type of basis set. + """ + ) + + aux_j_basis_set = Quantity( + type=str, + description=""" + AuxJ type of basis set. + """ + ) + + aux_jk_basis_set = Quantity( + type=str, + description=""" + AuxJK type of basis set. + """ + ) + functional_composition = SubSection( sub_section=AtomCenteredFunction.m_def, repeats=True ) # TODO change name def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) - # self.name = self.m_def.name + self.name = self.m_def.name # TODO: set name based on basis functions # ? use basis set names from Basis Set Exchange