Gaussian fingerprintprimes calculation can be made faster

Issue #78 resolved
Alireza Khorshidi created an issue

In this line:

https://bitbucket.org/andrewpeterson/amp/src/6f8979e2ff7148541b3d976fe2c76649a7eb8c83/descriptor/gaussian.py?at=master&fileviewer=file-view-default#gaussian.py-876

and similar lines after, if der_position is identically equal to zero, it needs not be calculated. This can be decided based on the arguments input to der_position.

Comments (3)

  1. Alireza Khorshidi reporter

    This was solved in the commit be2de82, making the notions consistent with the paper.

    "term3", "term5", ... here are new notions "dCosthetadRml", "dRijdRml", ... here. I put if statements such that if these values are identically equal to zero, then the calculations are skipped (adding a zero value to a number gives the same number).

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