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QC model method contributions #160
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d436e95
add main and auxiliary basis set quantities to AtomCenteredBasisSet
EBB2675 022c1fa
formatting
EBB2675 bf1f6f4
Merge branch 'develop' into coupled_cluster
EBB2675 af88624
add a draft for AtomCenteredFunction
EBB2675 0a9d98b
add a quantity for number of primitives
EBB2675 a204ec4
add atoms_state reference to AtomCenteredBasisSet
EBB2675 a325753
Merge remote-tracking branch 'origin/develop' into 130-atom-centered-…
EBB2675 8866ab7
assign JSON format to basis set
EBB2675 c7b078a
add type and auxiliary_type quantities to AtomCenteredBasisSet
EBB2675 1208e88
reformatted basis_set.py
EBB2675 fbc13f9
add NAO and point charges to basis set types
EBB2675 ddab789
add cECPs and pointcharges to AtomCenteredBasisSet
EBB2675 8c6ae1a
fix point charge Quantity type
EBB2675 c94e995
a bit of a cleanup
EBB2675 a007e1e
merge develop
EBB2675 62de243
move GTOIntegralDecomposition to NumericalSettings
EBB2675 c12adac
Merge branch 'develop' into 130-atom-centered-basis-set
EBB2675 52d6b9a
merge develop
EBB2675 646430c
add Mesh, NumericalIntegration and MolecularHamiltonianSubTerms
EBB2675 cca109f
minor adjustments to Mesh and NumericalIntegration
EBB2675 42f4f38
add integration_thresh and weight_cutoff to NumericalIntegration
EBB2675 0f92eb9
check whether n_primitive matches the lengths of exponents and contra…
EBB2675 e8fb5ef
add tests for AtomCenteredBasisSet and AtomCenteredFunction
EBB2675 4826f0c
add tests for Mesh and NumericalIntegration
EBB2675 c5141ab
modify Mesh
EBB2675 23d7615
MEnum for MolecularHamiltonianContributions
EBB2675 9ef13ea
remove contributions
EBB2675 80c8b64
add a normalizer function for the AtomCenteredFunction to handle comb…
EBB2675 4ac1076
fix test_basis_set.py
EBB2675 10e782c
add OrbitalLocalization to numerical_settings.py
EBB2675 5c15e97
add method to LocalCorrelation
EBB2675 2fd6398
add total_charge and total_spin to ModelSystem
EBB2675 c9d6118
add a simple HF class
EBB2675 816c7ba
a placeholder for MO and LCAO
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assign JSON format to basis set
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commit 8866ab7785a103cf11c50698f4fccd9637adf6d1
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Don't forget to do something with this.
Do we already have some sort of convention the names? It seems like most or at least a lot of classes have the line you are commenting out here, but I have also seen
self.name = self.m_def.name if self.name is None else self.name
which allows the parser to overwrite this name.