Code

QC model method contributions#160

Code

Draft

EBB2675 wants to merge 39 commits intodevelopnomad-coe/nomad-simulations:developfrom qc-model-method-contributionsnomad-coe/nomad-simulations:qc-model-method-contributionsCopy head branch name to clipboard

+967-53

Commits

Commits on Sep 24, 2024

• add main and auxiliary basis set quantities to AtomCenteredBasisSet

  EBB2675

  committed
  d436e95

  Copy full SHA for d436e95

• formatting

  EBB2675

  committed
  022c1fa

  Copy full SHA for 022c1fa

Commits on Sep 25, 2024

• Merge branch 'develop' into coupled_cluster

  EBB2675

  committed
  bf1f6f4

  Copy full SHA for bf1f6f4

• add a draft for AtomCenteredFunction

  EBB2675

  committed
  af88624

  Copy full SHA for af88624

• add a quantity for number of primitives

  EBB2675

  committed
  0a9d98b

  Copy full SHA for 0a9d98b

Commits on Sep 26, 2024

• add atoms_state reference to AtomCenteredBasisSet

  EBB2675

  committed
  a204ec4

  Copy full SHA for a204ec4

Commits on Oct 1, 2024

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

  EBB2675

  committed
  a325753

  Copy full SHA for a325753

Commits on Oct 2, 2024

• assign JSON format to basis set

  EBB2675

  committed
  8866ab7

  Copy full SHA for 8866ab7

Commits on Oct 8, 2024

• add type and auxiliary_type quantities to AtomCenteredBasisSet

  EBB2675

  committed
  c7b078a

  Copy full SHA for c7b078a

• reformatted basis_set.py

  EBB2675

  committed
  1208e88

  Copy full SHA for 1208e88

• add NAO and point charges to basis set types

  EBB2675

  committed
  fbc13f9

  Copy full SHA for fbc13f9

Commits on Oct 9, 2024

• add cECPs and pointcharges to AtomCenteredBasisSet

  EBB2675

  committed
  ddab789

  Copy full SHA for ddab789

Commits on Oct 11, 2024

• fix point charge Quantity type

  EBB2675

  committed
  8c6ae1a

  Copy full SHA for 8c6ae1a

Commits on Oct 14, 2024

• a bit of a cleanup

  EBB2675

  committed
  c94e995

  Copy full SHA for c94e995

Commits on Oct 18, 2024

• merge develop

  EBB2675

  committed
  a007e1e

  Copy full SHA for a007e1e

Commits on Oct 24, 2024

• move GTOIntegralDecomposition to NumericalSettings

  EBB2675

  committed
  62de243

  Copy full SHA for 62de243

Commits on Nov 19, 2024

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

  EBB2675

  committed
  c12adac

  Copy full SHA for c12adac

• merge develop

  EBB2675

  committed
  52d6b9a

  Copy full SHA for 52d6b9a

• add Mesh, NumericalIntegration and MolecularHamiltonianSubTerms

  EBB2675

  committed
  646430c

  Copy full SHA for 646430c

• minor adjustments to Mesh and NumericalIntegration

  EBB2675

  committed
  cca109f

  Copy full SHA for cca109f

Commits on Nov 20, 2024

• add integration_thresh and weight_cutoff to NumericalIntegration

  EBB2675

  committed
  42f4f38

  Copy full SHA for 42f4f38

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

  EBB2675

  committed
  0f92eb9

  Copy full SHA for 0f92eb9

• add tests for AtomCenteredBasisSet and AtomCenteredFunction

  EBB2675

  committed
  e8fb5ef

  Copy full SHA for e8fb5ef

• add tests for Mesh and NumericalIntegration

  EBB2675

  committed
  4826f0c

  Copy full SHA for 4826f0c

• modify Mesh

  EBB2675

  committed
  c5141ab

  Copy full SHA for c5141ab

Commits on Nov 21, 2024

• MEnum for MolecularHamiltonianContributions

  EBB2675

  committed
  23d7615

  Copy full SHA for 23d7615

• remove contributions

  EBB2675

  committed
  9ef13ea

  Copy full SHA for 9ef13ea

Commits on Nov 28, 2024

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

  EBB2675

  committed
  80c8b64

  Copy full SHA for 80c8b64

Commits on Dec 4, 2024

• fix test_basis_set.py

  EBB2675

  committed
  4ac1076

  Copy full SHA for 4ac1076

• add OrbitalLocalization to numerical_settings.py

  EBB2675

  committed
  10e782c

  Copy full SHA for 10e782c

• add method to LocalCorrelation

  EBB2675

  committed
  5c15e97

  Copy full SHA for 5c15e97

Commits on Dec 5, 2024

• add total_charge and total_spin to ModelSystem

  EBB2675

  committed
  2fd6398

  Copy full SHA for 2fd6398

Commits on Dec 10, 2024

• add a simple HF class

  EBB2675

  committed
  c9d6118

  Copy full SHA for c9d6118

Commits on Dec 11, 2024

• a placeholder for MO and LCAO

  EBB2675

  committed
  816c7ba

  Copy full SHA for 816c7ba

Commits on Jan 2, 2025

• add MEnum for GTOIntegralDecomposition

  EBB2675

  committed
  09b0dfc

  Copy full SHA for 09b0dfc

• modify reference determinants in HF base class

  EBB2675

  committed
  271f69c

  Copy full SHA for 271f69c

Commits on Jan 13, 2025

• fix ROKS issue, minor modifications in model_method

  EBB2675

  committed
  d90eac1

  Copy full SHA for d90eac1

Commits on Jan 14, 2025

• enhance LocalCorrelation and CoupledCluster

  EBB2675

  committed
  95e319c

  Copy full SHA for 95e319c

Commits on Jan 15, 2025

• add a placeholder MolecularOrbitalsState

  EBB2675

  committed
  6f3e30b

  Copy full SHA for 6f3e30b