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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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Fix: nscf for hse #5499

Closed YuLiu98 closed 1 week ago

YuLiu98 commented 1 week ago

Linked Issue

Fix #5466

Note that I added some conditional judgments to nscf to enable the nscf calculation for hse functionals.

However, can hse functionals do the nscf calculation normally?

@PeizeLin @maki49 could you please review this PR?