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documentation:language_reference:functions:createspectra [2016/10/10 09:41] – external edit 127.0.0.1documentation:language_reference:functions:createspectra [2024/01/12 10:56] (current) – Maurits W. Haverkort
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 \langle \psi | O_2^{\dagger} \frac{1}{(\omega + \mathrm{i} \Gamma/2 + E_0 - O_1)} O_2 | \psi \rangle, \langle \psi | O_2^{\dagger} \frac{1}{(\omega + \mathrm{i} \Gamma/2 + E_0 - O_1)} O_2 | \psi \rangle,
 \end{equation} \end{equation}
-with E0=⟨ψ|O1|ψ⟩ and returns the result as a spectrum object and as a tri-diagonal matrix. O1 and O2 are allowed to be tables of operators or tables of wavefunctions. CreateSpectra can take a forth element specifying options.+with E0=⟨ψ|O1|ψ⟩ and returns the result as a spectrum object and as a tri-diagonal matrix. O1 and O2 are allowed to be tables of operators or tables of wavefunctions. CreateSpectra can take a fourth element specifying options.
 ### ###
  
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   * O1 : Operator   * O1 : Operator
-  * O2 : Operator +  * O2 : Operator or a list of operators 
-  * ψ : Wavefunction+  * ψ : 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 E0=⟨ψ|O1|ψ⟩ to the value set in the options
  
 ===== Output ===== ===== Output =====
  
-  * //G// : Spectrum object+  * //G// : Spectrum object. In the case that both a list of operators {Oa2,Ob2} as well as a list of Wavefunctions {ψ1,ψ2,ψ3} is given the output order first the Wavefunctions and then the operators, i.e. {Ia1,Ia2,Ia3,Ib1,Ib2,Ib3} 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
  
 ===== Example ===== ===== Example =====

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