Code

Add atom centered basis set #132

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EBB2675 wants to merge 34 commits intodevelopnomad-coe/nomad-simulations:developfrom 130-atom-centered-basis-setnomad-coe/nomad-simulations:130-atom-centered-basis-setCopy head branch name to clipboard

+771-49

Commits

Commits on Sep 24, 2024

• add main and auxiliary basis set quantities to AtomCenteredBasisSet

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  d436e95

• formatting

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  022c1fa

Commits on Sep 25, 2024

• Merge branch 'develop' into coupled_cluster

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• add a draft for AtomCenteredFunction

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• add a quantity for number of primitives

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Commits on Sep 26, 2024

• add atoms_state reference to AtomCenteredBasisSet

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  a204ec4

Commits on Oct 1, 2024

• Merge remote-tracking branch 'origin/develop' into 130-atom-centered-basis-set

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  a325753

Commits on Oct 2, 2024

• assign JSON format to basis set

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  8866ab7

Commits on Oct 8, 2024

• add type and auxiliary_type quantities to AtomCenteredBasisSet

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  c7b078a

• reformatted basis_set.py

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  1208e88

• add NAO and point charges to basis set types

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  fbc13f9

Commits on Oct 9, 2024

• add cECPs and pointcharges to AtomCenteredBasisSet

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  ddab789

Commits on Oct 11, 2024

• fix point charge Quantity type

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  8c6ae1a

Commits on Oct 14, 2024

• a bit of a cleanup

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  c94e995

Commits on Oct 18, 2024

• merge develop

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  a007e1e

Commits on Oct 24, 2024

• move GTOIntegralDecomposition to NumericalSettings

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  62de243

Commits on Nov 19, 2024

• Merge branch 'develop' into 130-atom-centered-basis-set

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• merge develop

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  52d6b9a

• add Mesh, NumericalIntegration and MolecularHamiltonianSubTerms

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  646430c

• minor adjustments to Mesh and NumericalIntegration

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  cca109f

Commits on Nov 20, 2024

• add integration_thresh and weight_cutoff to NumericalIntegration

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  42f4f38

• check whether n_primitive matches the lengths of exponents and contraction coefficients

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• add tests for AtomCenteredBasisSet and AtomCenteredFunction

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• add tests for Mesh and NumericalIntegration

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• modify Mesh

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  c5141ab

Commits on Nov 21, 2024

• MEnum for MolecularHamiltonianContributions

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• remove contributions

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  9ef13ea

Commits on Nov 28, 2024

• add a normalizer function for the AtomCenteredFunction to handle combined orbital types

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  80c8b64

Commits on Dec 4, 2024

• fix test_basis_set.py

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• add OrbitalLocalization to numerical_settings.py

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  10e782c

• add method to LocalCorrelation

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Commits on Dec 5, 2024

• add total_charge and total_spin to ModelSystem

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Commits on Dec 10, 2024

• add a simple HF class

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  c9d6118

Commits on Dec 11, 2024

• a placeholder for MO and LCAO

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  816c7ba