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documentation:language_reference:functions:blockbanddiagonalize [2024/09/25 16:36] – Sina Shokridocumentation:language_reference:functions:blockbanddiagonalize [2025/02/20 13:23] (current) – Added input and output of the function Sarah Görlitz
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 ====== BlockBandDiagonalize ====== ====== BlockBandDiagonalize ======
- 
 ### ###
 The function //BlockBandDiagonalize()// can be used to reduce the number of basis (spin-)orbitals by making linear combinations of (spin-)orbitals, according to the tight-binding structure (hopping matrix elements) within the (spin-)orbitals. As a simple example to make the idea clear, consider the following 3-by-3 matrix: The function //BlockBandDiagonalize()// can be used to reduce the number of basis (spin-)orbitals by making linear combinations of (spin-)orbitals, according to the tight-binding structure (hopping matrix elements) within the (spin-)orbitals. As a simple example to make the idea clear, consider the following 3-by-3 matrix:
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 ### ###
  
-===== Input =====+====== Input ====== 
 +Case 1: 
 +  * //matrix//: hermitian matrix 
 +  * //blockSize//: size of the block (as number) or list of vectors representing the starting states
  
-  * bla : Integer +Case 2: 
-  * bla2 : Real+  * //operator//: hermitian operator 
 +  * //wave function //: single wave function of list of wave functions
  
-===== Output =====+Case 3: 
 +  * //tightbindingObject//: tight binding object 
 +  * //startingBlock //: list of atoms with positions, shells and orbitals used as starting block
  
-  * bla : real 
  
-===== Example =====+//(Optional) Third argument (in all cases)//
  
-### +   *NTri : (//integer//) maximum number of blocks included (//default: $\infty$//) 
-description text + 
-###+   *NOrtho : (//integer//) maximum number of reorthogonalizations (//default: $\infty$//)
  
-==== Input ==== +  *ReOrthogonalize: (//boolean//) use additional Gran-Schmidt orthogonalization after the Löwdin orthogonalization (//default: true//)
-<code Quanty Example.Quanty> +
--- some example code +
-</code>+
  
-==== Result ==== +====== Output ====== 
-<file Quanty_Output> +   *//matrix//: block-band diagonal matrix
-text produced as output +
-</file>+
  
 ===== Table of contents ===== ===== Table of contents =====
 {{indexmenu>.#1}} {{indexmenu>.#1}}
  

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