Commit 19f1d044 authored by Aidan Thompson's avatar Aidan Thompson
Browse files

Added THIS IS NOT RIGHT note

parent 0443ac2d
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+7 −0
Original line number Diff line number Diff line
@@ -214,6 +214,13 @@ void ComputeMLIAP::compute_array()
  if (model->nonlinearflag)
    descriptor->forward(map, list, descriptors);

  // ***********THIS IS NOT RIGHT**********************
  // This whole idea is flawed. The gamma matrix is too big to
  // store. Instead, we should generate the A matrix,
  // just as ComputeSNAP does, and then pass it to 
  // the model, which can evaluate gradients of E, F, sigma,
  // w.r.t. model parameters.

  // calculate descriptor contributions to parameter gradients
  // and gamma = double gradient w.r.t. parameters and descriptors