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Include tabulated Hartree-Fock wave functions for atoms #71

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Include tabulated Hartree-Fock wave functions for atoms #71

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Commits on Jan 12, 2024

  1. Work towards having tabulated Hartree-Fock wave functions in Integrat… 

    …orXX.
    @susilehtola
    susilehtola committed Jan 12, 2024
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  2. Missed const in the constructor

    @susilehtola
    susilehtola committed Jan 12, 2024
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  3. Include Koga 1999 and Koga 2000 wave functions

    @susilehtola
    susilehtola committed Jan 12, 2024
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  4. Review improvements

    @susilehtola
    susilehtola committed Jan 12, 2024
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  5. evaluate_basis_functions with external storage

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    susilehtola committed Jan 12, 2024
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  6. Functions with external storage

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    susilehtola committed Jan 12, 2024
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  7. Review improvements

    @susilehtola
    susilehtola committed Jan 12, 2024
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  8. fix compilation + minor cleanup

    @wavefunction91 @susilehtola
    wavefunction91 authored and susilehtola committed Jan 12, 2024
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  9. Put coefficients in a single std::vector

    @susilehtola
    susilehtola committed Jan 12, 2024
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  10. Rewrite evaluation code

    @susilehtola
    susilehtola committed Jan 12, 2024
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  11. Don't use abs followed by square

    @susilehtola
    susilehtola committed Jan 12, 2024
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  12. Implement missing functions

    @susilehtola
    susilehtola committed Jan 12, 2024
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  13. Atomic data hadn't been parsed correctly

    @susilehtola
    susilehtola committed Jan 12, 2024
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  14. Bug fixes

    @susilehtola
    susilehtola committed Jan 12, 2024
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  15. Fix typos

    @susilehtola
    susilehtola committed Jan 12, 2024
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  16. Normalization

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    susilehtola committed Jan 12, 2024
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  17. These should be headers

    @susilehtola
    susilehtola committed Jan 12, 2024
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  18. Fix some more bugs; now densities are OK

    @susilehtola
    susilehtola committed Jan 12, 2024
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  19. Simplify size consistency check

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    susilehtola committed Jan 12, 2024
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  20. Factor one half missing in tau

    @susilehtola
    susilehtola committed Jan 12, 2024
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  21. Forgot that tau and laplacian get additional terms due to curvilinear… 

    … coordinate system
    @susilehtola
    susilehtola committed Jan 12, 2024
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