Differences

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

Link to this comparison view

Next revision		Previous revision
documentation:standard_operators:atomic_coulomb_repulsion [2019/08/28 11:30] – created Martin Brassdocumentation:standard_operators:atomic_coulomb_repulsion [2025/11/20 02:45] (current) – external edit 127.0.0.1
Line 11: Line 11:
   * RadialWavefunctions1 : table of InterpolatingFunction objects    * RadialWavefunctions1 : 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   * 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
-  * options : possible Options are {"conserve", bool} and {"MeanField", bool} +  * options : possible Options are {"conserve", bool} and {"1P-Operator", bool} 
-              * "conserve"  : if true only occupation conserving Slater integrals are calculated +              * "conserve" : if true only occupation conserving Slater integrals are calculated 
-              * "MeanField" : only if "conserve" is true and additional arguments are given+              * "1P-Operator" : only if "conserve" is true and additional arguments are given, transforms interaction to 1-particle operator (see example)
  
 ===== Example ===== ===== Example =====
Line 66: Line 66:
 U0 = NewOperator("AU",NF,indConserved,GConserved,FConserved,{{"conserve",true}}) -- Coulomb interaction between conserved orbitals only U0 = NewOperator("AU",NF,indConserved,GConserved,FConserved,{{"conserve",true}}) -- Coulomb interaction between conserved orbitals only
  
-U1 = NewOperator("AU",NF,ind,G,F,indConserved.kappas,indNonCnsrvd.kappas,{{"conserve",true},{"MeanField",true}}) -- Coulomb interaction between conserved orbitals and others transformed to a one-particle operator+U1 = NewOperator("AU",NF,ind,G,F,indConserved.kappas,indNonCnsrvd.kappas,{{"conserve",true},{"1P-Operator",true}}) -- Coulomb interaction between conserved orbitals and others transformed to a one-particle operator given that the conserved orbitals are always completely filled.
  
 U2 = NewOperator("AU",NF,indNonCnsrvd,GNonCnsrvd,FNonCnsrvd) -- Coulomb interaction between non-conserved orbitals U2 = NewOperator("AU",NF,indNonCnsrvd,GNonCnsrvd,FNonCnsrvd) -- Coulomb interaction between non-conserved orbitals

You are here: Quanty - a quantum many body script language » Documentation » Standard Operators » Atomic coulomb repulsion

Print/export