Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Next revision		Previous revision
documentation:language_reference:functions:tightbindingdeffromdresdenfplo [2018/06/21 15:23] – created Simon Heinzedocumentation:language_reference:functions:tightbindingdeffromdresdenfplo [2024/09/18 14:30] (current) – Sina Shokri
Line 2: Line 2:
  
 ### ###
-alligned paragraph text+The function //TightBindingDefFromDresdenFPLO(FPLOout)// generates a tight-binding object using the output of the FPLO calculation. See also [[documentation:language_reference:functions:filereaddresdenfplo|FileReadDresdenFPLO]] and [[documentation:language_reference:objects:tightbinding:start|tight binding]] object.
 ### ###
  
 ===== Input ===== ===== Input =====
  
-  * bla : Integer +  * FPLO output, previously read in using the function //FileReadDresdenFPLO(path_to_out)//
-  * bla2 : Real+
  
 ===== Output ===== ===== Output =====
  
-  * bla : real+  * TB: Tight binding object
  
 ===== Example ===== ===== Example =====
  
 ### ###
-description text+A simple example of an FPLO calculation and downloading down on NiO:
 ### ###
  
 ==== Input ==== ==== Input ====
 <code Quanty Example.Quanty> <code Quanty Example.Quanty>
--- some example code+print("Reading the FPLO output file") 
 +FPLOOut = FileReadDresdenFPLO("DFT/out.wan") 
 + 
 +print(FPLOOut) 
 + 
 +print("Creating the TB object from FPLOOut") 
 +TB = TightBindingDefFromDresdenFPLO(FPLOOut) 
 + 
 +print("HTB.Name:") 
 +print(HTB.Name) 
 +  
 +print("\nHTB.Cell:") 
 +print(HTB.Cell) 
 +  
 +print("\nHTB.Atoms:") 
 +print(HTB.Atoms) 
 + 
 +print("\nHTB.NAtoms:") 
 +print(HTB.NAtoms)
 </code> </code>
  
 ==== Result ==== ==== Result ====
 <file Quanty_Output> <file Quanty_Output>
-text produced as output+Reading the FPLO output file 
 +FPLO input 
 +Creating the TB object from FPLOOut 
 +TB.Name: 
 +NiO 
 + 
 +TB.Cell: 
 +{ { 0 , 3.9476378751116 , 3.9476378751116 } ,  
 +  { 3.9476378751116 , 0 , 3.9476378751116 } ,  
 +  { 3.9476378751116 , 3.9476378751116 , 0 } } 
 + 
 +TB.Atoms: 
 +{ { Ni ,  
 +  { 0 , 0 , 0 } ,  
 +  { { 3d ,  
 +  { d_{xy} , d_{yz} , d_{3z^2-r^2} , d_{xz} , d_{x^2-y^2} } } } } ,  
 +  { O ,  
 +  { -3.9476378751116 , -3.9476378751116 , -3.9476378751116 } ,  
 +  { { 2p ,  
 +  { p_y , p_z , p_x } } } } } 
 + 
 +TB.NAtoms: 
 +2
 </file> </file>
  

You are here: Quanty - a quantum many body script language » Documentation » Language Reference » Functions » TightBindingDefFromDresdenFPLO

Print/export