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WIP: Meta gga#1027

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toxa81 wants to merge 20 commits intodevelopelectronic-structure/SIRIUS:developfrom meta-ggaelectronic-structure/SIRIUS:meta-ggaCopy head branch name to clipboard

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Commits on Nov 12, 2024

• Initial steps towards tau meta-GGA => seems consitent with DFTK

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• Consistent energies with QE and DFTK

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• fixup

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• add documentation

  

  toxa81

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• Comments on meta-GGA FLAPW

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• Merge remote-tracking branch 'origin/develop' into meta-gga

  

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• cherry pick the important modifications

  

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• Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS into meta-gga

  

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• move calculation of the radial part of Laplacian to a separate function

  

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• draft implementation of wave-function construction

  

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• Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS into meta-gga

  

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• draft implementation of tau calculation

  

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• test compilation

  

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• doc

  

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• Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS into meta-gga

  

  toxa81

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• quick fix: add contribution from vtau to MT matrix elements

  

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• fixes

  

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• Made tau_ a Periodic_function

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Commits on Nov 15, 2024

• Added meta_gga() method to simulation_parameters

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• Store and symmetrize (valence) muffin-tin tau

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