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Fixed unit bug in quantum prefactor (#243)
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g-bauer authored May 15, 2024
1 parent 00666ce commit e421ef5
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/saftvrqmie/python.rs
Original file line number Diff line number Diff line change
Expand Up @@ -244,7 +244,7 @@ impl PySaftVRQMieParameters {
Ok(PySIArray2::from(diameter * ANGSTROM))
}

/// Calculate FH prefactor D.
/// Calculate FH pre-factor D.
///
/// Parameters
/// ----------
Expand All @@ -260,7 +260,7 @@ impl PySaftVRQMieParameters {
let quantum_d = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
self.0.quantum_d_ij(i, j, t.to_reduced())
});
Ok(PySIArray2::from(quantum_d / (ANGSTROM * ANGSTROM)))
Ok(PySIArray2::from(quantum_d * (ANGSTROM * ANGSTROM)))
}

/// Calculate de Boer parameter.
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