QR for numerical stability of mapped variance #354
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
The mapped variance can suffer from the numerical issues when the variance is very small. Using QR decomposition can significantly improve it.
dot_product.cpp
,normalized_dot_product.cpp
: remove original code for computing mapped variance coefficients, instead, using QR to compute the mapped variance coefficientscompute_flare_std_atom.cpp
: change lammps code of mapped variance to use QRget_sgp.py
: include more randomness in the unit tests to make the tests more generaltest_lammps
: add dot product and normalized dot product to unit tests.