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Change for Powell in geom_opt

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This commit is contained in:
Anthony Scemama 2025-03-07 15:41:18 +01:00
parent 1775df957c
commit ad0c807a53
1 changed files with 10 additions and 1 deletions

11
scripts/qp_geom_opt.py

@ -107,7 +107,16 @@ def optimize_geometry(file, state, arguments):
else:
tolerance = 1.e-3
result = minimize(energy_function, x0, args=(file, state, arguments), method='BFGS', jac=None, tol=tolerance, options={'eps': 1.e-3})
result = minimize(energy_function, x0, args=(file, state, arguments),
method='Powell',
tol=tolerance,
options={'xtol': tolerance, 'ftol': tolerance})
# result = minimize(energy_function, x0, args=(file, state, arguments),
# method='BFGS',
# jac=None,
# tol=tolerance,
# options={'eps': 1.e-3})
if result.success:
print("Optimization successful!")