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Correcting spin-multiplicity

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This commit is contained in:
M. Chandler Bennett 2018-06-12 09:30:37 -04:00
parent 8584fde05d
commit f3f3046563
1 changed files with 1 additions and 1 deletions
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plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -60,7 +60,7 @@ beta = ezfio.get_electrons_elec_beta_num()
print "elec_alpha_num", alpha print "elec_alpha_num", alpha
print "elec_beta_num", beta print "elec_beta_num", beta
print "elec_tot_num", alpha + 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_label = ezfio.get_nuclei_nucl_label()
l_charge = ezfio.get_nuclei_nucl_charge() l_charge = ezfio.get_nuclei_nucl_charge()