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enable time-reversal symmetry fix: unify row-continous fix bug and add tests find irreducible atompair real space Hamiltonian rotation new algorithm to find irreducible sector fix wrong O-lattice in M matrix's phase factor H(R) rotation: parallel ver. irreducible sector stars; type name refactor useful test for Hexx new algorithm to find irreducible sector small fix of generative algorithm
refactor and delete useless code fix D(k) rotation
fix a symmetry bug fix default value rebase develop and small fix refactor rotation funcs pointer-type interface for rotation funcs
mohanchen
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mohanchen
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Aug 2, 2024
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I will close this PR (waits for too long) and waits for new PRs. |
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Fix #2881
Caution: #4830 and abacusmodeling/LibRI#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)