deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn/
GNU Lesser General Public License v3.0
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Feature `out_dm` should be deleted, and rename `out_dm1` to `out_dm`. Also feature of `init_dm` is needed. #4368

Open dyzheng opened 2 weeks ago

dyzheng commented 2 weeks ago

Background

In ABACUS, out_dm feature only support gamma-only calculation, and only density matrix of gamma_point will be outputted as dense matrix, which is useless now.

I suggest to modify this feature to output real space density matrix (DMR) with non-zero matrix elements as CSR format (the feature of out_dm1).

Feature of init_dm for reading DMR file to restart SCF calculation is also needed.

Describe the solution you'd like

  1. delete code of out_dm.
  2. refactor code of out_dm1, use DensityMatrix::DMR to print CSR format file but not current code.
  3. add feature of init_dm.

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Notice Possible Changes of Behavior (Reminder only for developers)

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Notice any changes of core modules (Reminder only for developers)

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Additional Context

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pxlxingliang commented 3 days ago

I will refactor the interface of out_dm by using DensityMatrix.DMK instead of loc.DM