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Change for Powell in geom_opt

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Anthony Scemama 2025-03-07 15:54:55 +01:00
parent ad0c807a53
commit 69d5811d14
1 changed files with 6 additions and 0 deletions
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6
scripts/qp_geom_opt.py
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@ -80,10 +80,16 @@ def get_coordinates():
return np.array(ezfio.get_nuclei_nucl_coord()) return np.array(ezfio.get_nuclei_nucl_coord())
memo_energy = {}
def energy_function(coord, file, state, arguments): def energy_function(coord, file, state, arguments):
"""Wrapper for the energy calculation, ensuring coordinates are updated.""" """Wrapper for the energy calculation, ensuring coordinates are updated."""
h = np.array_str(coord)
if h in memo_energy:
return memo_energy[h]
set_coordinates(coord) set_coordinates(coord)
energy = get_energy(file, state, arguments) energy = get_energy(file, state, arguments)
memo_energy[h] = energy
label = ezfio.get_nuclei_nucl_label() label = ezfio.get_nuclei_nucl_label()
num_atoms = len(label) num_atoms = len(label)