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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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Constrained DFT function is needed #1601

Closed mohanchen closed 1 year ago

mohanchen commented 2 years ago

Background

the constrained DFT function is needed

Describe the solution you'd like

need actual tests to prove the constrained DFT is correct

Additional Context

No response

dyzheng commented 2 years ago

In #1530 , there is a method of constrained DFT has been developed. Using parameters of "ocp" and "ocp_set" can enable this feature.

dyzheng commented 2 years ago

This feature is not only works for TDDFT feature, but also for Kohn-Sham DFT with LCAO or PW base.

It works well in LCAO but its behavior in PW base is strange, It should be tested for PW base later.

dyzheng commented 1 year ago

https://github.com/abacusmodeling/abacus-develop/issues/242 is related to this issue.

dyzheng commented 1 year ago

The function is worked now, but it is still needed to optimized in future.