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Update out_dmk and out_dmr

@mohanchen mohanchen requested a review from sunliang98 September 5, 2025 07:57
@mohanchen mohanchen added Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0 labels Sep 5, 2025
@mohanchen mohanchen merged commit 9e6bb70 into deepmodeling:develop Sep 6, 2025
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kluonj pushed a commit to kluonj/abacus-develop that referenced this pull request Sep 28, 2025
* update SIAB codes

* add README.md in tools

* update SIAB package

* small fix for the file

* add geometry index for outputting density matrix in k space

* update output of dmk

* fix bug in io_dmk_test

* update output context of dmk

* rename io_dmk to write_dmk

* update dmr and dmk parameters, add precision control of the two parameters

* update sparse matrix format

* update write_dmk

* update write dmk

* update documents for out_dmk

* fix bug about dmk and dmr

* update input-main.md

* fix a bug in out_mat_hs and out_chg that cannot read notes

* fix bug when reading the second parameter of dmk, dmr, out_chg, out_mat_hs, out_mat_tk, out_mat_l

* update tests of input parameters

* update out_chg command

* fix exx error due to nrxx>0

* fix bug

* update makefile

* update assert of nrxx, which can be 0 in some cases
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Refactor Refactor ABACUS codes The Absolute Zero Reduce the "entropy" of the code to 0

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