Code

Adding ModelMethod for TB Wannier90#8

Code

Merged

JosePizarro3 merged 38 commits intodevelopnomad-coe/nomad-simulations:developfrom 3-adding-modelmethod-for-tb-wannier90-2nomad-coe/nomad-simulations:3-adding-modelmethod-for-tb-wannier90-2Copy head branch name to clipboardMar 4, 2024

+2,032-258

Commits

Commits on Feb 26, 2024

• Adding AtomicState and all the other sub-sections

  JosePizarro3

  committed
  68fa7f3

• Improved descriptions and typing

  JosePizarro3

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  ebbb068

• Defined AtomState, Orbitals, CoreHole and HubbardInteractions

  Show description for 95e6ea0
  JosePizarro3

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  95e6ea0

• Changed atom_state for atoms_state

  JosePizarro3

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  e68e9a6

• Updated for Orbitals schema

  JosePizarro3

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  1442175

• Improved schema, normalization, and descriptions of atoms_state.py

  JosePizarro3

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  12df48d

• Improved typos and fix descriptions

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  c7da83d

• Added plural to OrbitalState

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  JosePizarro3

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  efc89ff

• Added condition for umn and orbitals_ref in HubbardInteractions

  JosePizarro3

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  210382b

• Added meshes and TB model_method base classes

  Show description for 061c0dd
  JosePizarro3

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  061c0dd

• Fixed OrbitalsState normalization

  JosePizarro3

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  a9aabe2

• Added typing for functions

  JosePizarro3

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  4055d84

• Fix rebase

  JosePizarro3

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  d895c09

• Deleting lattice_vectors_reciprocal from AtomicCell

  Show description for 48e69ed
  JosePizarro3

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  48e69ed

• Fixed degeneracy in AtomsState

  JosePizarro3

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  50826b6

• Added better normalization for KMesh and polish other Mesh sections

  Show description for 2f7eb9f
  JosePizarro3

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  2f7eb9f

• Fixed ModelMethod basic normalization

  Show description for 56d44e7
  JosePizarro3

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  56d44e7

• Added check for Photon

  JosePizarro3

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  fbeb3d9

• Added atoms_ref and orbitals_ref to TB

  Show description for 43bb51a
  JosePizarro3

  committed
  43bb51a

• Fixed OrbitalState.__init__

  Show description for 39be162
  JosePizarro3

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  39be162

• Added normalization for referencing AtomsState and OrbitalsState from active_atoms in ModelSystem for TB class

  Show description for 5630bcd
  JosePizarro3

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  5630bcd

• Improved SlaterKoster sections

  JosePizarro3

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  b398c96

Commits on Feb 27, 2024

• Added NumericalSettings

  Show description for 7c2760a
  JosePizarro3

  committed
  7c2760a

• Fixed OrbitalsState normalization

  JosePizarro3

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  ac76213

• Added DFT and XCFunctional classes

  JosePizarro3

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  adc1ffc

• Fix descriptions

  JosePizarro3

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  1214588

• Added ExcitedStateMethodologies: GW, BSE, Screening, CoreHoleSpectra

  Show description for 9b7ee56
  JosePizarro3

  committed
  9b7ee56

• Improved descriptions

  JosePizarro3

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  4417419

Commits on Feb 29, 2024

• Added DMFT

  Show description for 9b04e2b
  JosePizarro3

  committed
  9b04e2b

• Align pipeline and toml with simulation workflow plugin

  JosePizarro3

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  b32d1c4

Commits on Mar 1, 2024

• Improved schema from comments by Nathan and Joseph

  Show description for c9438c5
  JosePizarro3

  committed
  c9438c5

• Fix ruff format

  JosePizarro3

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  47a471c

• Add verbose to ruff format

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  2595301

• Fix version of ruff

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  df210d5

• Clean up actions.yaml workflow

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  331f121

Commits on Mar 4, 2024

• Added more normalization for LinePathSegment

  Show description for c032851
  JosePizarro3

  committed
  c032851

• Fix description in multiplicities and weights in KMesh

  JosePizarro3

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  5ae9c38

• Added center, sampling and quadrature to Mesh

  JosePizarro3

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  4565dc3