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Support for NC pseudos in UPF format #741

Merged
merged 78 commits into from
Oct 21, 2022
Merged

Support for NC pseudos in UPF format #741

merged 78 commits into from
Oct 21, 2022

Commits on Oct 14, 2022

  1. Add test

    @unkcpz @azadoks
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  2. Add real local part interp

    @unkcpz @azadoks
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  3. Add test convert between R and G space

    @unkcpz @azadoks
    unkcpz authored and azadoks committed Oct 14, 2022
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  4. Parse dummy test pass

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  5. Test pass pot but fail proj

    @unkcpz @azadoks
    unkcpz authored and azadoks committed Oct 14, 2022
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  6. Implement QE and ABINIT local potential Fourier

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  7. QE and ABINIT in agreement?

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  8. Cleanup, renaming

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  9. Evaluate non-local on grid; local tweaks

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    azadoks committed Oct 14, 2022
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  10. Quick update

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    azadoks committed Oct 14, 2022
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  11. Local potential working

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  12. Working fourier projectors

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  13. Working psp_energy_correction?

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  14. Better pseudo correction (like abi/qe)

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  15. Add UPF-HGH consistency tests

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    azadoks committed Oct 14, 2022
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  16. UPF in agreement with HGH

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  17. Cleaning

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  18. Remove fastmath, case-insensitive extensions

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    azadoks committed Oct 14, 2022
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  19. Hash maps for local, nonlocal

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  20. Line length, comment brevity

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  21. Some arithmetic spaces

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  22. Fix T in nonlocal?

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Commits on Oct 15, 2022

  1. Renaming in nonlocal

    @azadoks
    azadoks committed Oct 15, 2022
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  2. Inlining

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    azadoks committed Oct 15, 2022
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  3. Add test

    @unkcpz @azadoks
    unkcpz authored and azadoks committed Oct 15, 2022
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  4. Add real local part interp

    @unkcpz @azadoks
    unkcpz authored and azadoks committed Oct 15, 2022
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  5. Add test convert between R and G space

    @unkcpz @azadoks
    unkcpz authored and azadoks committed Oct 15, 2022
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  6. Parse dummy test pass

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  7. Test pass pot but fail proj

    @unkcpz @azadoks
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  8. Implement QE and ABINIT local potential Fourier

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  9. QE and ABINIT in agreement?

    @azadoks
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  10. Cleanup, renaming

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  11. Evaluate non-local on grid; local tweaks

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  12. Quick update

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    azadoks committed Oct 15, 2022
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  13. Local potential working

    @azadoks
    azadoks committed Oct 15, 2022
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  14. Working fourier projectors

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    azadoks committed Oct 15, 2022
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  15. Working psp_energy_correction?

    @azadoks
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  16. Better pseudo correction (like abi/qe)

    @azadoks
    azadoks committed Oct 15, 2022
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  17. Add UPF-HGH consistency tests

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    azadoks committed Oct 15, 2022
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  18. UPF in agreement with HGH

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  19. Cleaning

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    azadoks committed Oct 15, 2022
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  20. Remove fastmath, case-insensitive extensions

    @azadoks
    azadoks committed Oct 15, 2022
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  21. Hash maps for local, nonlocal

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  22. Line length, comment brevity

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    azadoks committed Oct 15, 2022
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  23. Some arithmetic spaces

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    azadoks committed Oct 15, 2022
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  24. Fix T in nonlocal?

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    azadoks committed Oct 15, 2022
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  25. Renaming in nonlocal

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  26. Inlining

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  27. Merging

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Commits on Oct 17, 2022

  1. Faster Bessels

    @azadoks
    azadoks committed Oct 17, 2022
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  2. Return statements

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    azadoks committed Oct 17, 2022
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  3. Bessel zero-guards

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    azadoks committed Oct 17, 2022
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  4. Review comments

    @azadoks
    azadoks committed Oct 17, 2022
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  5. Proj counting in tests

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    azadoks committed Oct 17, 2022
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  6. IdDict

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  7. Merge branch 'master' into nc-upf-support

    @azadoks
    azadoks committed Oct 17, 2022
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  8. Proj counting

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    azadoks committed Oct 17, 2022
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  9. Count cleaner

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    azadoks committed Oct 17, 2022
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  10. Use new counters

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    azadoks committed Oct 17, 2022
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Commits on Oct 18, 2022

  1. Antoine's comments

    @azadoks
    azadoks committed Oct 18, 2022
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  2. Clarify form factors

    @azadoks
    azadoks committed Oct 18, 2022
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  3. Units explanation

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    azadoks committed Oct 18, 2022
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  4. Update src/pseudo/NormConservingPsp.jl 

    Co-authored-by: Michael F. Herbst <info@michael-herbst.com>
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    azadoks and mfherbst committed Oct 18, 2022
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Commits on Oct 19, 2022

  1. Review comments

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    azadoks committed Oct 19, 2022
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Commits on Oct 20, 2022

  1. Review comments

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  2. PspUpf description

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Commits on Oct 21, 2022

  1. First try at an example

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  2. Working example

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  3. Remove UPF files, clean up pseudo example

    @azadoks
    azadoks committed Oct 21, 2022
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  4. Better plot

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    azadoks committed Oct 21, 2022
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  5. More example plot tweaks

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  6. Void statement

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    azadoks committed Oct 21, 2022
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  7. Update convergence study explanation

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  8. Merge branch 'master' into nc-upf-support

    @mfherbst
    mfherbst committed Oct 21, 2022
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  9. Clean units

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    azadoks committed Oct 21, 2022
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  10. Prevent out-of-bounds indexing of projs

    @azadoks
    azadoks committed Oct 21, 2022
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  11. A bit cleaner

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  12. Disable UPF pseudo tests for MPI

    @mfherbst
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