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Added explanation of array indexing convention
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ceriottm committed Aug 26, 2023
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2 changes: 1 addition & 1 deletion python/chemiscope/structures/_shapes.py
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Expand Up @@ -101,7 +101,7 @@ def ellipsoid_from_tensor(tensor, scale=1.0, force_positive=False):
a positive definite tensor (e.g. a polarizability), in the form
required by the chemiscope input.
:param tensor: a positive-definite tensor (3x3 or 6 array)
:param tensor: a positive-definite tensor (3x3 or a 6-array [xx,yy,zz,xy,xz,yz])
:param scale: conversion from the units of the tensor to the units of the atomic positions (usually Å)
:param force_positive: takes the absolute value of eigenvalues, to handle non-positive tensors
"""
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