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Euphonic Calculations: Performance Optimisation: Preconditioning/Extrapolation of dynamic matrices: Test Harness #70

Closed DBJochym closed 3 years ago

DBJochym commented 4 years ago

Python prototyping environment that makes use of Euphonic.

Take a force constant matrix (more specifically a coarse q-point grid, e.g. from DFPT CASTEP phonons), use Fourier interpolation to generate a fine and (possibly a number of) intermediate grid(s) of q-points, each with a dynamical matrix. From the intermediate grid(s) use prototype methods to accelerate calculation of final fine grid of dynamical matrices.

Sub-task of Issue #22.

DBJochym commented 4 years ago

Dominik to do Python based environment for preconditioning/matrix approaches. Keith to Octave based testing of Sternheimer extrapolation.