Merge pull request #240 from mcbennet/master
Correcting spin-multiplicity
This commit is contained in:
commit
9d6c22e261
|
@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
|
|||
print "elec_alpha_num", alpha
|
||||
print "elec_beta_num", beta
|
||||
print "elec_tot_num", alpha + beta
|
||||
print "spin_multiplicity", 2 * (alpha - beta) + 1
|
||||
print "spin_multiplicity", (alpha - beta) + 1
|
||||
|
||||
l_label = ezfio.get_nuclei_nucl_label()
|
||||
l_charge = ezfio.get_nuclei_nucl_charge()
|
||||
|
|
Loading…
Reference in New Issue