There was an error in the calculation of the off-diagonal isotope scattering rates when symmetries without symmetries.
Boundary scattering was previously overestimated due to a missing square root factor.
This is an important bug fix for those running phonon relaxon or variational BTE calculations (where the full matrix is needed and symmetry cannot be used) and also for those using the boundary scattering feature.
Other minor changes:
The test suite has been updated to reflect these fixes.
Unrelated, the symmetrizeMatrix variable again has been set to true, as this should have been amended in PR #201.
Minor fix to handle elph matrix element files of up to 200 GB. May also handle larger ones, however, this has not yet been tested.
Major thanks goes to Michele Simoncelli (@MSimoncelli) for his help in the debugging process.
Summary
Bugfix of two scattering rates:
This is an important bug fix for those running phonon relaxon or variational BTE calculations (where the full matrix is needed and symmetry cannot be used) and also for those using the boundary scattering feature.
Other minor changes:
symmetrizeMatrixvariable again has been set to true, as this should have been amended in PR #201.Major thanks goes to Michele Simoncelli (@MSimoncelli) for his help in the debugging process.