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--- forum:data:2021:xas_m_4_5_partial_excitations [2021/09/21 18:20] – Created from the form at forum:start BODRY TEGOMO CHIOGO
+++ forum:data:2021:xas_m_4_5_partial_excitations [2021/09/22 09:50] (current) – Maurits W. Haverkort
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 <WRAP center box 100%>
-Dear Quanty developpers,I was inspired by the tutorial for the calculation of partial excitation at the L_{2,3}$ edge of NiO for writing a script for XAS at the M_{4,5}$ edge of cerium with configuration-interaction.
+Dear Quanty developpers,I was inspired by the tutorial for the calculation of partial excitation at the $L_{2,3}$ edge of NiO for writing a script for XAS at the $M_{4,5}$ edge of cerium with configuration-interaction.
 I would like to look at excitations into the $f^0$, $f^1$ and $f^2$ configurations but there is some problems.
@@ Line 52: / Line 52: @@
 Bodry
+A note further important information to know is that the spectrum is calculated with restrictions set in the following way
+<code>
+NConfigurations = 3
+CalculationRestrictions = {NF, NB, {'0000000000 00000000000000 11111111111111', 14 - (NConfigurations - 1), 14}}
+XAS_spectrum = CreateSpectra(H_f,{TXASf0z,TXASf1z,TXASf2z,T3d4fz},psiList,{{"Emin",-20},{"Emax",30},{"NE",3500},{"Gamma",0.1},{'restrictions', CalculationRestrictions}})
+</code>
 </WRAP>
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