-
Notifications
You must be signed in to change notification settings - Fork 16
CGs: introduce general TensorCorrelator
and refactor DensityCorrelations
#316
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…rder_nu"` dimension in keys.
DensityCorrelations
keep_l_in_keys
param to DensityCorrelations
, and keep "order_nu"
keys dimension
Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping |
Luthaf
reviewed
Jul 3, 2024
python/rascaline/rascaline/utils/clebsch_gordan/_correlate_density.py
Outdated
Show resolved
Hide resolved
python/rascaline/rascaline/utils/clebsch_gordan/_correlate_density.py
Outdated
Show resolved
Hide resolved
keep_l_in_keys
param to DensityCorrelations
, and keep "order_nu"
keys dimensionDensityCorrelations
Luthaf
reviewed
Jul 4, 2024
This was referenced Jul 10, 2024
DensityCorrelations
TensorCorrelator
and refactor DensityCorrelations
Should this be closed? |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
Some changes:
keep_l_in_keys
parameter for theDensityCorrelations
calculator. This defaults to false, maintaining the previous behaviour. This makes it easier to write the pair correlator asl_{x}
andk_{x}
combination info needs to be kept in the keys for further CG tensor products. While this adds complexity toDensityCorrelations
, the idea is for this complexity to in the end be wrapped by higher-level, more specific calculators (i.e. a lambda-SOAP calculator), such that the normal user doesn't need to worry about complex metadata things like this.body_order
replacescorrelation_order
as the parameter inDensityCorrelations
."body_order"
as a key dimension is returned in the output TensorMaps, as this is also useful to know for a general CG tensor product. Since we don't yet have global metadata, keeping it in keys is best for now.match_keys
argument has also been added, and the core routines that precompute tensor products of keys metadata have been modified. Internally, the keys metadata dimensions are categorised into 'standard' (i.e. order_nu, o3_lambda, o3_sigma), 'CG combination' (i..e thel
andk
lists), and 'other' key names. Standard and combination dimensions are handled as usual, but the other dimensions are either matched (based onmatch_keys
argument) or fully multiplied._correlate_density
ofDensityCorrelations
. Properties of the arbitrary body order tensor are named (i.e. for radial channels) "n_1", "n_2", ..., "n_{nu - 1}", and the nu=1 tensor being combined on the current iteration is renamed so that its property dimension is "n_{nu}". Suffixing with "_{x}" is chosen and applied generically, except for dimensions suffixed with "type", i.e. "neighbor_type" becomes "neighbor{x}_type".📚 Documentation preview 📚: https://rascaline--316.org.readthedocs.build/en/316/