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| documentation:language_reference:functions:createspectra [2018/07/25 16:14] – minor typo Simon Heinze | documentation:language_reference:functions:createspectra [2026/05/13 16:18] (current) – Maurits W. Haverkort |
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| * $\psi$ : Wavefunction or a list of Wavefunctions | * $\psi$ : Wavefunction or a list of Wavefunctions |
| * Possible options are: | * Possible options are: |
| * "NTri" Positive integer specifying the number of states in the Krylov basis. (Standard value 200) | * "NTri" Positive integer specifying the number of states in the Krylov basis. (Default value 200) |
| * "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. (Default value 1.49E-8) |
| * "restrictions" A list of restrictions defining restrictions on configurations and occupations included. Allows one to do restricted active space calculations | * "restrictions" A list of restrictions defining restrictions on configurations and occupations included. Allows one to do restricted active space calculations |
| * "Emin" Real value defining the minimum energy in the spectra (Standard value determined such that the spectrum fits into the range | * "Emin" Real value defining the minimum energy in the spectra (Default value determined such that the spectrum fits into the range |
| * "Emax" Real value defining the maximum energy in the spectra (Standard value determined such that the spectrum fits into the range | * "Emax" Real value defining the maximum energy in the spectra (Default value determined such that the spectrum fits into the range |
| * "NE" Positive integer defining the number of points in the spectrum. (Standard value 1000) | * "NE" Positive integer defining the number of points in the spectrum. (Default value 1000) |
| * "Gamma" Positive real defining the full width half maximum Lorenzian broadening. (Standard value 10*(Emax-Emin)/NE) | * "Gamma" Positive real defining the full width half maximum Lorenzian broadening. (Default value 10*(Emax-Emin)/NE) |
| * "Tensor" Bolean defining if off diagonal elements are calculated or not. (Standard false) | * "Tensor" Bolean defining if off diagonal elements are calculated or not. (Default false) |
| | * "E0" Overwrites the standard value of $E_0 = \langle \psi | O_1 | \psi \rangle$ to the value set in the options |
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| ===== Output ===== | ===== Output ===== |
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| * //G// : Spectrum object. In the case that both a list of operators $\{O_2^a,O_2^b\}$ as well as a list of Wavefunctions $\{\psi_1,\psi_2,\psi_3\}$ is given the output order first the Wavefunctions and then the operators, i.e. $\{I_1^a,I_2^a,I_3^a,I_1^b,I_2^b,I_3^b\}$ with $a$ and $b$ referring to the index of the operators and $1,2,3$ to the index of the Wavefunctions. | * //S// : Spectrum object. In the case that both a list of operators $\{O_2^a,O_2^b\}$ as well as a list of Wavefunctions $\{\psi_1,\psi_2,\psi_3\}$ is given the output order first the Wavefunctions and then the operators, i.e. $\{I_1^a,I_2^a,I_3^a,I_1^b,I_2^b,I_3^b\}$ with $a$ and $b$ referring to the index of the operators and $1,2,3$ to the index of the Wavefunctions. |
| * //T// : List representing a tri-diagonal matrix, whose resolvent is the spectral function | * //G// : Response function object. Response functions are lists that contain the pole energies and residues in one of the different formats. Create spectra outputs either a tridiagonal format or a list of poles. When the option tensor = true is set the output is a matrix valued response function. |
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| ===== Example ===== | ===== Example ===== |
