Fix: Bug in pairwise minimum distance calculation#1
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- Setting `d2_min2` references array `car4`, whose contents change at each `kaux`
- Hence must be updated at `kaux` for-loop level
- This prevented, e.g., quartet (0, 0, 1, 2) of 2x2x2 diamond supercell (up to 2nd nearest neighbor cutoff) from being considered
- Even though all 4 atoms are within the interaction range
- Its permutation (0, 0, 2, 1) is later considered
- But transformation arrays still affected
- Also removed unused local variable `d2_min`
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This PR fixes a bug reported in FourPhonon/FourPhonon#72.
Changes
d2_min2was being updated at the wrong for-loop leveld2_min2references arraycar4, whose contents change at eachkauxcar4atkaux == n4equi - 1is currently reflectedd2_min2after every update tocar4This causes, for example, quartet (0, 0, 1, 2) of 2x2x2 diamond supercell (up to 2nd nearest neighbor cutoff) to be skipped, even though all 6 pairwise distances are within the interaction cutoff. Its permutation (0, 0, 2, 1) is later considered and accounted for, but the final number of DFT calculations is still affected.
After this fix, using the unit cell input file
and running
sowcommand for 2x2x2 supercell with considering up to 2nd nearest neighbor cutoff, the total number of DFT calculations needed is reduced from 400 to 360.This PR also removes an unused local variable
d2_min.