XAS $M_{4,5}$ partial excitations

asked by 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}})