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wfc extrapolation / MD #1003

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wfc extrapolation / MD #1003

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Commits on Jun 6, 2024

  1. nlcglib/md-extrapolation changes

    - simulation context: return spla as shared_ptr
    - md extraplation / nlcglib operators: use shared_ptr
    - Use shared_ptr for spla_context, beta-projectors. Avoid passing simulation context.
    - use shared_ptr for beta-projectors, q operator
    - shared_ptr to store Beta_projectors
    - add zeros_like for mdarray
    - unitary similarity transform for diagonal matrix, dia matrix helper
    - workaround to call lapack ev solver without matrix instead of dmatrix
    - add SIRIUS_SKIP_WFC_EXTRAPOLATION env variable
    - add svd to linalg.hpp
    - missing include
    - fix a typo in dgmm accblas wrapper
    - enable distributed wfc in nlcglib
    - add wfc extrapolation to fortran api
    - add dgmm (matrix-matrix product with diagonal matrix)
    - kset add `auto ctx() const`
    simonpintarelli committed Jun 6, 2024
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  2. format

    simonpintarelli committed Jun 6, 2024
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  3. sirius_api

    simonpintarelli committed Jun 6, 2024
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  4. format

    simonpintarelli committed Jun 6, 2024
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  5. format

    simonpintarelli committed Jun 6, 2024
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  6. format

    simonpintarelli committed Jun 6, 2024
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  7. format

    simonpintarelli committed Jun 6, 2024
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  8. missing ifdef guard

    simonpintarelli committed Jun 6, 2024
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  9. fix python api

    simonpintarelli committed Jun 6, 2024
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Commits on Jun 7, 2024

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  2. fix recipe

    simonpintarelli committed Jun 7, 2024
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  3. sirius.f90

    simonpintarelli committed Jun 7, 2024
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Commits on Jun 9, 2024

  1. python fixes

    simonpintarelli committed Jun 9, 2024
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  2. format

    simonpintarelli committed Jun 9, 2024
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  3. wfc extrapolation

    simonpintarelli committed Jun 9, 2024
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Commits on Jun 10, 2024

  1. fix magnetic case

    simonpintarelli committed Jun 10, 2024
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Commits on Jun 11, 2024

  1. cleanup

    simonpintarelli committed Jun 11, 2024
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Commits on Jun 12, 2024

  1. more python fixes

    simonpintarelli committed Jun 12, 2024
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Commits on Jun 13, 2024

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  3. format

    simonpintarelli committed Jun 13, 2024
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Commits on Jun 26, 2024

  1. format

    simonpintarelli committed Jun 26, 2024
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Commits on Jun 27, 2024

  1. indent pragma

    simonpintarelli committed Jun 27, 2024
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Commits on Jul 2, 2024

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Commits on Jul 5, 2024

  1. cosmetics

    simonpintarelli committed Jul 5, 2024
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Commits on Jul 7, 2024

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Commits on Jul 8, 2024

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  2. format

    simonpintarelli committed Jul 8, 2024
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  3. add openmp pragma

    simonpintarelli committed Jul 8, 2024
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  4. add missing line

    simonpintarelli committed Jul 8, 2024
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Commits on Jul 11, 2024

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