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WIP: Meta gga #1027

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WIP: Meta gga #1027

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Commits on Nov 12, 2024

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

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  2. Consistent energies with QE and DFTK

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    abussy committed Nov 12, 2024
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  3. fixup

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  4. add documentation

    @toxa81 @abussy
    toxa81 authored and abussy committed Nov 12, 2024
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  5. Comments on meta-GGA FLAPW

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

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  7. cherry pick the important modifications

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  8. Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS int… 

    …o meta-gga
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    toxa81 authored and abussy committed Nov 12, 2024
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  9. move calculation of the radial part of Laplacian to a separate function

    @toxa81 @abussy
    toxa81 authored and abussy committed Nov 12, 2024
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  10. draft implementation of wave-function construction

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  11. Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS int… 

    …o meta-gga
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    toxa81 authored and abussy committed Nov 12, 2024
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  12. draft implementation of tau calculation

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  13. test compilation

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  14. doc

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  15. Merge branch 'meta-gga' of github.com:electronic-structure/SIRIUS int… 

    …o meta-gga
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  16. quick fix: add contribution from vtau to MT matrix elements

    @toxa81 @abussy
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  17. fixes

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  18. Made tau_ a Periodic_function

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Commits on Nov 15, 2024

  1. Added meta_gga() method to simulation_parameters

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    abussy committed Nov 15, 2024
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  2. Store and symmetrize (valence) muffin-tin tau

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    abussy committed Nov 15, 2024
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