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Population of each configuration in multi-configuration calculation #76

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chazeon opened this issue Jun 18, 2019 · 0 comments

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API enhancement

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chazeon commented Jun 18, 2019

The population of each configuration multi-configuration could be calculated according to the partition function of each phase:

$$
n_j(V, T) = Z_j(V, T) / \sum_j Z_j(V, T)
$$
where the partition function $Z_j$ could be calculated through free energy.

We could write this distribution to output as a function of (P, T) and (V, T).

singularitti added enhancement API labels

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