pace-neutrons / Pace-Project-Plan

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Euphonic Calculations: Phonopy Gateway: Debug interpolation #75

Closed rebeccafair closed 4 years ago

rebeccafair commented 4 years ago

After reading into InterpolationData from Phonopy, the interpolation doesn't produce the correct frequencies/eigenvectors. Some things to check:

Related to #53

Sub issue of #12

rebeccafair commented 4 years ago

The frequencies weren't being reproduced correctly as the force constants matrix wasn't being reshaped correctly. This has now been fixed.