Commit 97d75161 authored by Michele Compostella's avatar Michele Compostella

Added QUIP software and fixed writing of dist_difference.dat

parent 27cd13d9
......@@ -183,7 +183,7 @@ for i in range(0,num_atom):
dist_diff_sia.append(math.sqrt(sum(yi**2 for yi in diff_sia[i,:])))
dist_diff_ntv.append(math.sqrt(sum(yi**2 for yi in diff_ntv[i,:])))
dist_diff_tpa.append(math.sqrt(sum(yi**2 for yi in diff_tpa[i,:])))
ddiff.write("{0:<3} {1:.10f} {1:.10f} {1:.10f} {1:.10f} \n".format(i+1, dist_diff_dfa[i], dist_diff_sia[i], dist_diff_ntv[i], dist_diff_tpa[i]))
ddiff.write("{0:<3} {1:.10f} {2:.10f} {3:.10f} {4:.10f} \n".format(i+1, dist_diff_dfa[i], dist_diff_sia[i], dist_diff_ntv[i], dist_diff_tpa[i]))
ddiff.close()
print('Results are given in: '+str(param['OUTPUT_PATH'])+'dist_difference.dat')
print()
......
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