Program RotOrb

RotOrb automatically looks at the degenerate orbitals on the unit iuorb and determines the appropriate rotation of the degenerate orbitals so that they will correspond to the representation geterated in symgen. RotOrb assumes that all orbitals in a particular orbital group are contiguous in the list of orbitals.

The corrected orbitals are written to unit iUOrbSym

Input data records

  1. iugeom, iuang, iugrd, iuanrd, iuorb, mofr, moto, iUOrbSym

Definition of the input variables

Unit for geometry information
Unit for angular grid information
Unit for radial grid information
Unit for information about l cutoff regions
Unit for basis function and orbital coefficients
First orbital to expand
Last orbital to expand
Output file for rotated and typed orbitals

If both mofr and moto are less than or equal to zero then all orbitals on iuorb are rotated.

If iuorb is greater than zero, the program assumes that the symmetry labels on iuorb are correct. Otherwise if iuorb is less than zero then the program analyzes the symmetry

Output data records written to data file