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Feature: Symmetry=1 for EXX

Open maki49 opened this issue 1 year ago • 0 comments

Fix https://github.com/deepmodeling/abacus-develop/issues/2881

Caution: #4830 and https://github.com/abacusmodeling/LibRI/pull/4 should be merged before merging this PR !!!


Step 1 Now EXX calculation can also use symmetry to reduce k-points! I've tested a few cases: examples/hse/lcao_Si2 and tests/integrate/81x_NO_LT_${brav}, the results seem to be reasonable. Welcome to try and meet bugs : -)

Thanks to @minyez for his note.

Step 2 Using symmetry to reduce atom pairs and lattice in real space (done, can be merged after the loop3 branch of LibRI is merged)

maki49 avatar Jul 30 '24 03:07 maki49