Merge pull request #257 from OrderN/bugfix-eigenvalue-format
Fix issues with eigenvalue output format
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commit
6bdd284a89
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@ -1491,7 +1491,7 @@ second: do
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call io_assign (lun)
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open (unit = lun, file = 'eigenvalues.dat')
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write(lun,fmt='("# ",i7," eigenvalues ",i4," kpoints")') n_evals, nkp
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write(lun,fmt='("# ",i7," eigenvalues ",i6," kpoints")') n_evals, nkp
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if(nspin==1) then
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write(lun,fmt='("# Ef: ",f18.10)') Ef(1)
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else
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@ -1500,7 +1500,7 @@ second: do
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write(lun,fmt='("# Format: nk kx ky kz weight, followed by eigenvalues")')
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do sp = 1,nspin
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do kp = 1,nkp
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write(lun,fmt='(i4,4f12.5)') kp,kk(1,kp),kk(2,kp),kk(3,kp),wtk(kp)
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write(lun,fmt='(i6,3f12.5,f17.10)') kp,kk(1,kp),kk(2,kp),kk(3,kp),wtk(kp)
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do ev = 1,n_evals
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write(lun,fmt='(i6,f18.10)') ev,eval(ev,kp,sp)
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end do
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@ -1641,7 +1641,7 @@ second: do
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close(io)
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!
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4 format(10x,'Sum of eigenvalues: ',f18.11,' ',a2)
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7 format(10x,'Eigenvalues and occupancies for k-point ',i3,' : ',3f12.5)
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7 format(10x,'Eigenvalues and occupancies for k-point ',i6,' : ',3f12.5)
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8 format(10x,f15.7,x,f8.5,2x)
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9 format(10x,f15.7,x,f8.5,2x,f15.7,x,f8.5,2x)
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10 format(10x,f15.7,x,f8.5,2x,f15.7,x,f8.5,2x,f15.7,x,f8.5)
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@ -283,6 +283,7 @@ contains
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E_wf_max = BIG
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end if
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flag_wf_range = .true.
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flag_wf_range_Ef = fdf_boolean('IO.WFRangeRelative',.true.)
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flag_procwf_range_Ef = fdf_boolean('Process.WFRangeRelative',.false.)
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flag_l_resolved = fdf_boolean('Process.pDOS_l_resolved',.false.)
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flag_lm_resolved = fdf_boolean('Process.pDOS_lm_resolved',.false.)
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