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Crystal-MET
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Corrected a bug when not using evjen

This commit is contained in:
Léo Gaspard 2021-03-10 18:31:18 +01:00
parent 8b514b4293
commit 19a92fb431
1 changed files with 3 additions and 2 deletions
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5
crystal_mec.py
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@ -131,10 +131,11 @@ if __name__=='__main__':
charges = evjen_charges(coordinates,atoms)
else:
charges = []
atoms = np.array(atoms).flatten()
for i in range(len(coordinates)):
li = coordinates[i][3]
ii = np.where(atoms=li)[0]
charges.append(atoms[ii+1])
ii = np.where(atoms==li)[0]
charges.append(float(atoms[ii+1]))
if verbose > 1:
print("The total charge fragment+pseudopotential+bath is : % 8.6f\n"%np.sum(charges))