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\OT1/cmr/m/n/10 from these ad-dresses : \OT1/cmr/m/it/10 ftp://ftp.esrf.fr/pub/
scisoft/ESRF[]sw/scisoft[]ESRF[]sw[]linuxi386[]03.tar.gz
 []


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\OT1/cmr/m/n/10 and \OT1/cmr/m/it/10 ftp://ftp.esrf.fr/pub/scisoft/ESRF[]sw/lin
ux[]i386[]03/hilbertxx.tar.gz \OT1/cmr/m/n/10 re-spec-
 []


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[]\OT1/cmtt/m/n/10 tar -xzvf yourdownloaddirectory/scisoft_ESRF_sw_linuxi386_03
.tar.gz[] 
 []

[1

]
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[]               \OT1/cmtt/m/n/7 # When using the set(system) function you can 
also give a filename of a previously[] 
 []


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[]\OT1/cmtt/m/n/7 scriviFiles(5,prefix="datas", nhopped=0)  # To generate matri
ces files. This command creates the Hilbert space[] 
 []


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[]               \OT1/cmtt/m/n/7 # and writes the terms composing the Hamiltoni
an into (sub)directory "datas" which must exist.[] 
 []


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[]               \OT1/cmtt/m/n/7 # The above example generates a Hilbert space 
where 5 electrons are distributed in the 3d[] 
 []


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[]               \OT1/cmtt/m/n/7 # Giving nhopped=n as argument, besides the co
nfigurations with 5 electrons on 3d also the configurations[] 
 []


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[]               \OT1/cmtt/m/n/7 # with 5+i electrons on 3d and 10-i on Ligands
 orbitals are considered ( 0<=i<=nhopped )[] 
 []


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[]\OT1/cmtt/m/n/7 system.case="datas" # This chooses the system that you have e
xpanded with scriviFiles command.[] 
 []


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[]\OT1/cmtt/m/n/7 res=system.GetSpectrum() #   to calculate a spectrum.  res is
 a list.res[0] is an array of floats : the energies.[] 
 []

[2]
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[]               \OT1/cmtt/m/n/7 # res[i>=1] are the resonances ( real and imag
inary part). Dipolar transitions are calculated as[] 
 []


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[]\OT1/cmtt/m/n/7 res=system.GetSpectrum([ fm1,f0,f1 ]) # Absorption (it is res
[1].imag)  for a  definite polarisation.[] 
 []


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[]               \OT1/cmtt/m/n/7 #  and the file will have several columns ( 1 
for energies and two (real, imag) for each polarisation)[] 
 []


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[]\OT1/cmtt/m/n/7 Plot(Curve(res[0], res[n>=1].imag, Pen(Red), "legend")) # To 
plot. Change n to select the polarisation that you want[] 
 []


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[]               \OT1/cmtt/m/n/7 #  The plotting feature uses qt, iqt and qwt. 
If you run a long job in the background you must[] 
 []


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[]               \OT1/cmtt/m/n/7 # desactivate this graphics feature by comment
ing out, in the file init.py, the lines where such packages[] 
 []


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[]\OT1/cmtt/m/n/7 Es, S2s, L2s, SL2, occPs , Szs, Lzs= system.GetESLcounters() 
 #  to get statistics: a list of E, the list of 3d  L2 ,[] 
 []


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[]               \OT1/cmtt/m/n/7 # the list of 3d S2, the list of 3d SL, a list
 of ligand expected occupation, a list of 3d Sz expectation[] 
 []

[3]
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[] \OT1/cmtt/m/n/7 50) BONDS           :     [[-1.0, 0, 0], [1.0, 0, 0], [0, -1
.0, 0], [0, 1.0, 0], [0, 0, -1.0], [0, 0, 1.0]][] 
 []

[4]

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[5]
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[]\OT1/cmtt/m/n/10 Plot(Curve(res[0], (res[1]+res[2]+res[3]).imag, Pen(Red), "l
egend"))[] 
 []

[6] [7]
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[]\OT1/cmtt/m/n/10 Plot(Curve(resdip[0], (resdip[1]+resdip[2]+resdip[3]).imag, 
Pen(Red), "dipole"))[] 
 []


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[]\OT1/cmtt/m/n/7 res= system.GetRIXS( polarisationIn=[0.0, 1.0,0.0, 1.0,0.0] ,
polarisationOut=[1.0,0.0], ein=26.43,[] 
 []

[8] [9] [10] [11]
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[]\OT1/cmr/m/n/10 Alessandro Mirone, S.S. Dhesi, G. van der Laan, \OT1/cmr/m/it
/10 Spec-troscopy of
 []

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