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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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No non-MPI support when reading wavefunctions in LCAO gamma only calculation #885

Closed hongriTianqi closed 2 years ago

hongriTianqi commented 2 years ago

Background

This will result in failure of non-MPI code when users want to read wavefunctions in LCAO gamma only calculation.

Describe the solution you'd like

This is so because the function WF_Local::distri_lowf_new () at line 313 in src_io/wf_local.cpp has no non-MPI codes. The above function is called by WF_local::read_lowf() at line 316 when reading LOWF files. The non-MPI codes should be added to support non-MPI abacus.

Additional context

Add any other context or screenshots about the feature request here.

mohanchen commented 2 years ago

Hi Tianqi, thanks for the report! Do you think you will be able to provide these non-MPI codes? @hongriTianqi

hongriTianqi commented 2 years ago

Dear Chen, this issue has just been addressed along with my above PR. Thanks. @mohanchen