search

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
154 stars 154 forks source link

The ocp function is aimed at the difficulty of multiple k points #242

Closed 19227sh closed 1 year ago

19227sh commented 1 year ago

Background

The ocp function can manually set the occupy number of each wave function in the form of an array, but the length of the array can only be 10000 at most. Once the wave function of 10000 is encountered in heavy rain, the ocp function cannot be used

Describe the solution you'd like

It is hoped to make the array length become dynamic or the upper limit of the array have a large value, because in some special cases, the corresponding occupation of each k point will appear different, and the reading of individual k points cannot adapt to this situation

Additional Context

No response

dyzheng commented 1 year ago

https://github.com/deepmodeling/abacus-develop/issues/1601 will track this issue.