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Added output of Fermi weights to output files
Fermi weights are output next to eigenvalues. They will be needed for the calculation of the KS density matrix in the charge self-consistency implementation.
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@ -282,7 +282,8 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
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f.write(" %i %i\n"%(ib1, ib2))
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for ib in xrange(ib1, ib2 + 1):
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eigv_ef = el_struct.eigvals[ik, ib, isp] - el_struct.efermi
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f.write("%15.7f\n"%(eigv_ef))
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f_weight = el_struct.ferw[isp, ik, ib]
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f.write("%13.8f %12.7f\n"%(eigv_ef, f_weight))
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# Projected shells
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f.write("# Projected shells\n")
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