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| Both sides previous revisionPrevious revisionNext revision | Previous revision |
| documentation:language_reference:functions:createresonantspectra [2017/09/26 21:38] – Maurits W. Haverkort | documentation:language_reference:functions:createresonantspectra [2025/12/12 11:31] (current) – added more information and swaped the options added just previously Sina Shokri |
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| * $\psi$ : Wavefunction | * $\psi$ : Wavefunction |
| * Possible options are: | * Possible options are: |
| * "NTri1" Positive integer specifying the number of states in the Krylov basis of $O_1$. (Standard value 200) | * "NTri1" Positive integer specifying the number of states in the Krylov basis of $O_1$. (Standard value 100) |
| * "NTri2" Positive integer specifying the number of states in the Krylov basis of $O_2$. (Standard value 200) | * "NTri2" Positive integer specifying the number of states in the Krylov basis of $O_2$. (Standard value 100) |
| * "epsilon" Positive real defining the smallest absolute value considered different than zero. (Standard value 1.49E-8) | * "epsilon" Positive real defining the smallest absolute value considered different than zero. (Standard value 1.49E-8) |
| * "restrictions1" A list of restrictions defining restrictions on configurations and occupations included for $O_1$ . Allows one to do restricted active space calculations. Note that the action of $O_3$ and $O_4$ are not restricted and all excitations they can make are included. | * "restrictions1" A list of restrictions defining restrictions on configurations and occupations included for $O_1$ . Allows one to do restricted active space calculations. Note that the action of $O_3$ and $O_4$ are not restricted and all excitations they can make are included. |
| * "NE2" Positive integer defining the number of points in the spectrum. (Standard value 1000) | * "NE2" Positive integer defining the number of points in the spectrum. (Standard value 1000) |
| * "Gamma2" Positive real defining the full width half maximum Lorenzian broadening. (Standard value 10*(Emax2-Emin2)/NE2) | * "Gamma2" Positive real defining the full width half maximum Lorenzian broadening. (Standard value 10*(Emax2-Emin2)/NE2) |
| | * "E0_1" real number setting $E_0^{(1)}$ |
| | * "E0_2" real number setting $E_0^{(2)}$ |
| | * "E0" real number setting both $E_0^{(1)}$ and $E_0^{(2)}$ (only if neither "E0_1" nor "E0_2" are specified). |
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| ===== Output ===== | ===== Output ===== |
