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April 9, 2019 19:44
Start implementing radial parameter generation method from 2018 'Imbalzano et al' paper
Add radial parameter generation method from 2018 'Gastegger et al.' paper.
r_shift, eta, zeta now stored in individual arrays, information on radial parameter generation settings stored in dictionary.
Implement method for constructing the necessary element combinations depending on sf type (done) and begin implementing method for writing sf parameters in format required for input.nn (WIP, so far only iteration over element combinations, but not over sf parameters, is implemented).
Also rename method create_element_combinations to find_element_combinations.
Also add checks if values of r_lower, r_upper, r_cutoff are positive and valid in relation to each other.
Also rename to write_parameter_info().
When specified, this makes them print modified error message mentioning the name of the calling method.
Also extend tests.
When printing long arrays, EVERY line of multiline output is now made into comment.
singraber
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hjjvandam
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Aug 27, 2024
This tool stems from the N2P2 project. It is discussed in the pull request CompPhysVienna/n2p2#15 but not integrated in the main branch yet. So in the interim I am copying it so we can use it here. Hopefully it will soon be integrated and then we can use it from the "official" N2P2 distribution.
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Implementation of methods for automated symmetry function parameter generation proposed in the literature.