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Merge pull request #240 from mcbennet/master

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Correcting spin-multiplicity
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Thomas Applencourt 2018-06-12 11:39:00 -05:00 committed by GitHub
commit 9d6c22e261
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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_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()