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Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file #5393

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Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file #5393

wants to merge 23 commits into from
+484 −497

Commits on Nov 13, 2024

  1. read fxc or charge for fxc from file

    @maki49
    maki49 committed Nov 13, 2024
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  2. move xc-dependent functions to a new file

    @maki49
    maki49 committed Nov 13, 2024
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  3. minor fix

    @maki49
    maki49 committed Nov 13, 2024
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  4. rename files

    @maki49
    maki49 committed Nov 13, 2024
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  5. rename init_fxc as init_xc_kernel

    @maki49
    maki49 committed Nov 13, 2024
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  6. update grad and lapl

    @maki49
    maki49 committed Nov 13, 2024
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  7. delete useless matrix transformer

    @maki49
    maki49 committed Nov 13, 2024
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  8. update comments

    @maki49
    maki49 committed Nov 13, 2024
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  9. rename: lr_init_xc_kernel

    @maki49
    maki49 committed Nov 13, 2024
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  10. add const before std::set

    @maki49
    maki49 committed Nov 13, 2024
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  11. rename variables in PotHxcLR

    @maki49
    maki49 committed Nov 13, 2024
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  12. rename gdr as gradrho

    @maki49
    maki49 committed Nov 13, 2024
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  13. rename spinsize as n_component

    @maki49
    maki49 committed Nov 13, 2024
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  14. use something else to replace the for-loop

    @maki49
    maki49 committed Nov 13, 2024
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  15. [pre-commit.ci lite] apply automatic fixes

    @pre-commit-ci-lite @maki49
    pre-commit-ci-lite[bot] authored and maki49 committed Nov 13, 2024
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  16. flatten the map

    @maki49
    maki49 committed Nov 13, 2024
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  17. use std::any_of

    @maki49
    maki49 committed Nov 13, 2024
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  18. rename new/delete_p2 as new/delete_pointer_dim2

    @maki49
    maki49 committed Nov 13, 2024
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  19. a usage of std::inner_product

    @maki49
    maki49 committed Nov 13, 2024
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  20. rename 2order_nested_ptr

    @maki49
    maki49 committed Nov 13, 2024
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  21. add annotation and minor changes 

    Co-authored-by: kirk0830 <[email protected]>
    @maki49 @kirk0830
    maki49 and kirk0830 committed Nov 13, 2024
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  22. redesign KernelXC: constructor sets all the members 

    fix compile

fix a initialize bug
    @maki49
    maki49 committed Nov 13, 2024
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  23. rename and update doc

    @maki49
    maki49 committed Nov 13, 2024
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