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[WIP] Hybrid functionals#717

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BKaperick wants to merge 29 commits intoJuliaMolSim:masterJuliaMolSim/DFTK.jl:masterfrom BKaperick:hybrid_functionalsBKaperick/DFTK.jl:hybrid_functionalsCopy head branch name to clipboard

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Commits on Sep 3, 2022

• Overhaul docs organisation (JuliaMolSim#684)

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• minor corrections in docs

  

  antoine-levitt

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• minor doc fix

  

  antoine-levitt

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• Fix dual handling for parametrised functionals (JuliaMolSim#699)

  

  mfherbst

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• Typo in dos.jl (JuliaMolSim#702)

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  Gaspard Kemlin

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• fix spglib (JuliaMolSim#707)

  

  mfherbst

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• Bump version: 0.5.5 → 0.5.6

  

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• Add documentation about conducting a convergence study (JuliaMolSim#701)

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• Fix some image links in documentation (JuliaMolSim#713)

  

  mfherbst

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• Bump version: 0.5.6 → 0.5.7

  

  mfherbst

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• typo

  

  antoine-levitt

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• ForwardDiff: Return dual energies in scfres (JuliaMolSim#709)

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• Remove advertisement for summer school (JuliaMolSim#716)

  

  mfherbst

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Commits on Sep 6, 2022

• Merge remote-tracking branch 'upstream/master'

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• Add fock_exchange term and energy for one kpoint

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• Add ExchangeOperator to fock_exchange with consistency test

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• WIP connecting to LibXc

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• Copy-paste gga methods in DispatchFunctional for hyb_gga

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• Add scaling_factor to fock_exchange term

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• Fix printing bug in other terms using scale_factor

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Commits on Sep 10, 2022

• Reduce code duplication (with Union) and implement hybrid lda and mgga

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• Compute green coeffs only once, and set first term to 0

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Commits on Sep 24, 2022

• Michael comments part 1

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Commits on Mar 15, 2023

• Merge remote-tracking branch 'upstream/master'

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• Michael comments part 2

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• Clean term implementation

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Commits on Mar 18, 2023

• Clean operator

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• Merge branch 'master' into hybrid_functionals

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Commits on Jun 16, 2023

• Some progress

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