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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The scf converge steps of dav_subspace are larger than dav #4223

Open pxlxingliang opened 3 months ago

pxlxingliang commented 3 months ago

Details

I have tested the dav_subspace method, and compared the accuracy and performance to the dav method:

The details of the results: https://app.bohrium.dp.tech/abacustest/?request=GET%3A%2Fapplications%2Fabacustest%2Fjobs%2Fjob-abacustest-v0.3.113-543b58

Task list for Issue attackers (only for developers)

WHUweiqingzhou commented 3 weeks ago

@haozhihan could you share some update about this issue?