Euphonic Calculations: Performance Optimisation: Preconditioning/Extrapolation of dynamic matrices

[stfc-lam]

No description provided.

[DBJochym]

There should be an optimisation possible that takes advantage of the physical properties of dynamical matrices at nearby q-points. Three options have been identified for further investigation.

• Preconditioning
• Co-diagonalisation
• Sternheimer extrapolation
  For all three, a test harness is needed to leverage existing Euphonic (and Brille) functionality in order to prototype and evaluate performance.

Note that this could include novel methods development.

• Set up test environment to validate coarse -> fine grid of q-points (See Euphonic Calculations: Performance Optimisation: Preconditioning/Extrapolation of dynamic matrices: Test Harness #70)
• Investigate/prototype preconditioning to accelerate diagonalisation of dynamical matrices, and benchmark (see Euphonic Calculations: Performance Optimisation: Prototype preconditioning of dynamical matrices #71)
• Investigate/prototype co-diagonalisation of pairs (sets?) of dynamical matrices, and benchmark (see Euphonic Calculations: Performance Optimisation: Prototype co-diagonalisation of dynamical matrices  #72)
• Investigate/prototype extrapolation of dynamical matrices to nearby q-points by use of a 1st-order Sternheimer equation, and benchmark (see Euphonic Calculations: Performance Optimisation: Prototype Sternheimer extrapolation of dynamical matrices #73)
• Report and make recommendations for adoption of methods into Euphonic (see Euphonic Calculations: Performance Optimisation: Report and recommend methods for accelerating generation of dynamical matrices #74)

[cmarooney-stfc]

Hi Dominik - Noticing that this is the parent task for #70-#74, and that #70 has been completed. I've consequently put this ticket into "In Progress", but can you tick off #70 as completed in the 5/2/20 comment serving as description? Also, do we have a plan for the set of tasks here - expected completion dates and so on? thanks CHris