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raise if dichotomy fails

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jmmshn 2025-04-18 17:34:45 +00:00 committed by the-hampel
parent a4090071b5
commit 2289365957
1 changed files with 21 additions and 5 deletions
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26
python/triqs_dft_tools/sumk_dft.py
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@ -2083,11 +2083,27 @@ class SumkDFT(object):
# check for lowercase matching for the method variable
if method.lower() == "dichotomy":
mpi.report("\nsumk calc_mu: Using dichtomy adjustment to find chemical potential\n")
self.chemical_potential = dichotomy.dichotomy(function=F_bisection,
x_init=self.chemical_potential, y_value=density,
precision_on_y=precision, delta_x=delta, max_loops=max_loops,
x_name="Chemical Potential", y_name="Total Density",
verbosity=3)[0]
result = dichotomy.dichotomy(function=F_bisection,
x_init=self.chemical_potential,
y_value=density,
precision_on_y=precision,
delta_x=delta,
max_loops=max_loops,
x_name="Chemical Potential",
y_name="Total Density",
verbosity=3)
if result[0] is None:
raise ValueError(
f"\nsumk calc_mu: Failed to find chemical potential using dichotomy method.\n"
f" Target total density: {density}\n"
f" Starting guess for chemical potential: {self.chemical_potential}\n"
f" Step size (delta): {delta}, Precision required: {precision}\n"
f" Maximum iterations allowed: {max_loops}\n"
f" The method could not converge: no value of mu found such that |F(mu) - {density}| < {precision}.\n"
f" Suggestion:\n"
f" Adjust the initial guess or increase delta."
)
self.chemical_potential = result[0]
elif method.lower() == "newton":
mpi.report("\nsumk calc_mu: Using Newton method to find chemical potential\n")
self.chemical_potential = newton(func=F_optimize,