batch_rng_split (k)
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Vectorized version of <lambda>. |
fit_morse_potential (d, E[, p0])
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Fits a morse potential to given energy data. |
getCodeVersion ()
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Determine the current git commit by calling 'git log -1'. |
get_distance_matrix (r_el)
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Compute distance matrix omitting the main diagonal (i.e. |
get_el_ion_distance_matrix (r_el, R_ion)
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- param r_el
shape [N_batch x n_el x 3]
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get_extent_for_imshow (x, y)
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get_from_devices (data)
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get_full_distance_matrix (r_el)
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- param r_el
shape [n_el x 3]
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get_ion_pos_string (R)
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get_number_of_params (params)
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get_params_filter_func (module_names)
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init_multi_host_on_slurm ()
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is_equal_across_devices (data)
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merge_from_devices (x)
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merge_params (params_old, params_new)
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morse_potential (r, E, a, Rb, E0)
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Returns the Morse potential \(E_0 + E (exp{-2x} - 2exp{-x})\) where \(x = a (r-R_b)\) |
replicate_across_devices (data)
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save_xyz_file (fname, R, Z[, comment])
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Units for R are expected to be Bohr and will be translated to Angstrom in output |
setup_job_dir (parent_dir, name)
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split_params (params, module_names)
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