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

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DBJochym opened this issue Feb 5, 2020 · 1 comment
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Euphonic Calculations: Performance Optimisation: Preconditioning/Extrapolation of dynamic matrices: Test Harness #70

DBJochym opened this issue Feb 5, 2020 · 1 comment
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DBJochym commented Feb 5, 2020

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 DBJochym self-assigned this Feb 5, 2020
This was referenced Feb 5, 2020
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Dominik to do Python based environment for preconditioning/matrix approaches.
Keith to Octave based testing of Sternheimer extrapolation.

@stfc-lam stfc-lam removed this from the Sprint 01/12/2020 to 15/12/2020 milestone Dec 15, 2020
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