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
170 stars 129 forks source link

Question: the second parameter for `out_mat_hs` and the use of `out_ndigits` #4108

Closed dyzheng closed 2 months ago

dyzheng commented 5 months ago

Details

https://github.com/deepmodeling/abacus-develop/blob/develop/tests/integrate/207_NO_KP_OH/INPUT#L28

https://github.com/deepmodeling/abacus-develop/blob/develop/tests/integrate/207_NO_KP_OH/INPUT#L30

out_mat_hs  1 5
ks_solver       scalapack_gvx
out_ndigits 5
  1. I want to know if the second parameter of out_mat_hs is different with out_ndigits, what will happen?

  2. Why only out_band and out_mat_hs have the second parameters, how about other output variables?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

Task list for Issue attackers (only for developers)

kirk0830 commented 5 months ago

In the past the out_ndigits controls precision of output in a wider range, while out_mat_hs only controls precision of output of itself. I think all the output flags can be re-designed, after re-design of input.