Fix R-index mismatch in lr_util_hcontainer

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 R-index mismatch in lr_util_hcontainer #5456

Closed maki49 closed 2 weeks ago

maki49 commented 2 weeks ago

This bug leads to the non-hermitian of LR-TDDFT A matrix between k-points, which is the causes of problem 2 in #5376. (Davidson itself still has other problems, so this issue cannot be closed.)