| Both sides previous revisionPrevious revisionNext revision | Previous revision |
| documentation:language_reference:functions:createresonantspectra [2017/03/28 11:00] – Maurits W. Haverkort | documentation:language_reference:functions:createresonantspectra [2022/05/18 17:01] (current) – Corrected NTri1/2 standard values. Yi Lu |
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| //CreateResonantSpectra($O_1$,$O_2$,$O_3$,$O_4$,$\psi$)// calculates | //CreateResonantSpectra($O_1$,$O_2$,$O_3$,$O_4$,$\psi$)// calculates |
| \begin{equation} | \begin{equation} |
| \langle \psi | O_3^{\dagger} \frac{1}{(\omega_1 - \mathrm{i} \Gamma_1/2 + E_0 - O_1^{\dagger})} O_4^{\dagger} \frac{1}{(\omega_2 + \mathrm{i} \Gamma_2/2 + E_0 - O_2)} O_4\frac{1}{(\omega_1 + \mathrm{i} \Gamma_1/2 + E_0 - O_1)} O_3 | \psi \rangle, | \langle \psi | O_3^{\dagger} \frac{1}{(\omega_1 - \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1^{\dagger})} O_4^{\dagger} \frac{1}{(\omega_2 + \mathrm{i} \Gamma_2/2 + E_0^{(2)} - O_2)} O_4\frac{1}{(\omega_1 + \mathrm{i} \Gamma_1/2 + E_0^{(1)} - O_1)} O_3 | \psi \rangle, |
| \end{equation} | \end{equation} |
| with $E_0 = \langle \psi | O_1 | \psi \rangle$. The spectrum is returned as a spectrum object. | with $E_0^{(i)} = \langle \psi | O_i | \psi \rangle$. The spectrum is returned as a spectrum object. |
| ### | ### |
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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. |
