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https://github.com/NehZio/Crystal-MEC
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Corrected a bug when not using evjen
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@ -131,10 +131,11 @@ if __name__=='__main__':
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charges = evjen_charges(coordinates,atoms)
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else:
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charges = []
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atoms = np.array(atoms).flatten()
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for i in range(len(coordinates)):
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li = coordinates[i][3]
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ii = np.where(atoms=li)[0]
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charges.append(atoms[ii+1])
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ii = np.where(atoms==li)[0]
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charges.append(float(atoms[ii+1]))
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if verbose > 1:
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print("The total charge fragment+pseudopotential+bath is : % 8.6f\n"%np.sum(charges))
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