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documentation:language_reference:functions:orbitalrotationmatrix [2018/09/24 16:01] (current)
Simon Heinze created
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 +====== OrbitalRotationMatrix ======
 +
 +###
 +OrbitalRotationMatrix(oldOrbitals,​ newOrbitals) takes two lists of strings which it tries to interpret as atomic orbitals (compare //​[[documentation:​language_reference:​functions:​CreateAtomicIndicesDict|CreateAtomicIndicesDict()]]//​). It then returns the matrix that rotates from the first basis set to the second one, taking permutations as well as changes from relativistic to non-relativistic orbitals into account (assuming spherical harmonics for non-relativistic orbitals).
 +###
 +
 +===== Input =====
 +
 +  * oldOrbitals : List or Strings
 +  * newOrbitals : List of Strings
 +
 +===== Output =====
 +
 +  * R : Rotation Matrix
 +
 +===== Example =====
 +
 +###
 +A very short example (to the point of nonexistence):​
 +###
 +
 +==== Input ====
 +<code Quanty Example.Quanty>​
 +-- some example code
 +</​code>​
 +
 +==== Result ====
 +<file Quanty_Output>​
 +text produced as output
 +</​file>​
 +
 +===== Table of contents =====
 +{{indexmenu>​.#​1}}
  
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