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DiagonalizeSupercell should be much faster for diagonalize phonons, with an expected linear scaling with the number of q points, however, the real timing scaling for very big number of q points is between N^2 and N^3, which is unacceptable and becomes the whole bottleneck of the calculation for SSCHA simulations of thousands of atoms.
Maybe that subroutine should be rewritten in julia, or more care must be taken to what is actually taking so long to execute.
With N = 1080 (6x6x6 q mesh)
Function: DiagonalizeSupercell
N = 29 calls took: 0 hours; 1 minutes; 29.18 seconds
Average of 3.075253026238803 s per call
With N = 320 (4x4x4 q mesh)
Function: DiagonalizeSupercell
N = 43 calls took: 0 hours; 0 minutes; 7.95 seconds
Average of 0.1848654358886009 s per call
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enhancementNew feature or requestNew feature or request