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documentation:language_reference:functions:getslaterintegrals [2018/09/25 13:30] – Martin Brassdocumentation:language_reference:functions:getslaterintegrals [2025/11/20 03:29] (current) – external edit 127.0.0.1
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   * OrbitalNames : table of strings   * OrbitalNames : table of strings
-  * RadialWavefunctions1 : table of InterpolatingFunction objects  +  * RadialWavefunctions1 : table of InterpolatingFunction objects which belong to the orbitals determined by OrbitalNames 
-  * RadialWavefunctions2 : optional - table of InterpolatingFunction objects+  * RadialWavefunctions2 : optional - table of InterpolatingFunction objects - if given, the function calculates relativistic Slater integrals where RadialWavefunctions1 are the large parts and RadialWavefunctions2 the small ones
  
 ===== Output ===== ===== Output =====
  
-  * bla : real+  * R["tau1 tau2 tau3 tau4"][k] : dictionary of Slater integrals indexed by a string corresponding to the orbitals as given by OrbitalNames (see example)
  
 ===== Example ===== ===== Example =====
  
 ### ###
-description text+Given a grid r for the radial coordinate and the radial wave function R3dVal evaluated at that grid we can create interpolating functions and use them to calculate slater integrals
 ### ###
  
 ==== Input ==== ==== Input ====
 <code Quanty Example.Quanty> <code Quanty Example.Quanty>
--- some example code+R3d = InterpolatingFunction.Spline(r,R3dVal) 
 + 
 +-- calculate Slater integrals for 3d shell 
 + 
 +Fk = GetSlaterIntegrals({"3d"},{R3d}) 
 + 
 +F0dd    =  Fk["3d 3d 3d 3d"][0]*EnergyUnits.Ha.value 
 +F2dd    =  Fk["3d 3d 3d 3d"][2]*EnergyUnits.Ha.value 
 +F4dd    =  Fk["3d 3d 3d 3d"][4]*EnergyUnits.Ha.value 
 </code> </code>
  
 ==== Result ==== ==== Result ====
 <file Quanty_Output> <file Quanty_Output>
-text produced as output+
 </file> </file>
  

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