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For equilibrium_eq start values are estimated now by calculating the maximum possible amount for each species based on the elements

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Nicolas Kruse 2025-06-23 11:12:50 +02:00
parent 3937308fbe
commit 204a03c8a8
1 changed files with 2 additions and 1 deletions
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src/gaspype/_solver.py
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@ -80,7 +80,8 @@ def equilibrium_eq(fs: fluid_system, element_composition: FloatArray, t: float,
# Pressure corrected log equilibrium constants # Pressure corrected log equilibrium constants
bp = b - np.sum(a * np.log(p / p0), axis=1) bp = b - np.sum(a * np.log(p / p0), axis=1)
logn_start = np.ones(el_matrix.shape[1]) * 0.1 # Calculating the maximum possible amount for each species based on the elements
logn_start = np.min(element_norm / (fs.array_species_elements + epsy), axis=1)
def residuals(logn: FloatArray): # type: ignore def residuals(logn: FloatArray): # type: ignore
n = np.exp(logn) n = np.exp(logn)