====== XAS $M_{4,5}$ partial excitations ====== ;;# asked by [[mailto:bodry.tegomo-chiogo@univ-lorraine.fr|BODRY TEGOMO CHIOGO]] (2021/09/21 18:20) ;;# == == 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. Here are the restrictiions I used T4f3dx = ConjugateTranspose(T3d4fx) T4f3dy = ConjugateTranspose(T3d4fy) T4f3dz = ConjugateTranspose(T3d4fz) T4f3dl = ConjugateTranspose(T3d4fl) T4f3dr = ConjugateTranspose(T3d4fr) TXASf0x = Clone(T3d4fx) TXASf1x = Clone(T3d4fx) TXASf2x = Clone(T3d4fx) TXASf0y = Clone(T3d4fy) TXASf1y = Clone(T3d4fy) TXASf2y = Clone(T3d4fy) TXASf0z = Clone(T3d4fz) TXASf1z = Clone(T3d4fz) TXASf2z = Clone(T3d4fz) TXASf0x.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",1,1}} TXASf1x.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",2,2}} TXASf2x.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",3,3}} TXASf0y.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",1,1}} TXASf1y.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",2,2}} TXASf2y.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",3,3}} TXASf0z.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",1,1}} TXASf1z.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",2,2}} TXASf2z.Restrictions = {NF,NB,{"0000000000 11111111111111 00000000000000",3,3}} All these these transitions operators give the same spectrum instead of partial excitations into the $f^0$, $f^1$ and $f^2$ configurations as I expected. I do not understand where is the mistake. thank you for your help Bodry A note further important information to know is that the spectrum is calculated with restrictions set in the following way 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}}) ~~DISCUSSION|Answers~~