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@AsTonyshment AsTonyshment commented Jul 15, 2024

Linked Issue

Fix #2905, fix #3572, fix #4412, fix #4697.

What's changed?

  • Added support for calculating band-decomposed charge density for multiple $\boldsymbol{k}$-points.
  • Refactored istate_charge.cpp by extracting large segments of reused code into separate functions.
  • Fixed the issue where charge density calculation was incorrect when nspin=2.
  • Corrected the naming of output .cube files for the spin-down component when nspin=2.
  • Standardized the $\boldsymbol{k}$-point and spin indices in output file names to start from 1.
  • Fixed the issue where bands_to_print was not working properly due to recent INPUT refactoring.
  • Added a new INPUT parameter if_separate_k to specify whether to write the partial charge densities for all $\boldsymbol{k}$-points to individual files or merge them.
  • Updated the online documentation for ABACUS.

Any changes of core modules? (ignore if not applicable)

  • Added a new DensityMatrix function to obtain DMR for certain $\boldsymbol{k}$-point.

@AsTonyshment
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@Qianruipku Maybe you can have a look at whether I used the new INPUT formalism correctly? I added a system parameter out_band_kb, which is obtained by parsing the direct input bands_to_print.

@mohanchen mohanchen enabled auto-merge (squash) July 17, 2024 01:45
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mohanchen commented Jul 17, 2024

Why the docs/readthedocs.org:abacus-rtd has stopped? I think it doesn't related to the codes.

auto-merge was automatically disabled July 17, 2024 02:16

Head branch was pushed to by a user without write access

@Qianruipku Qianruipku merged commit a9e6bc6 into deepmodeling:develop Jul 17, 2024
@AsTonyshment AsTonyshment deleted the multi-k-charge branch July 17, 2024 04:57
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