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sc::ShellRotation(3)                 MPQC                 sc::ShellRotation(3)


NAME

       sc::ShellRotation - Compute the transformation matrices that maps a set
       of Cartesian functions to another set of Cartesian functions in a
       rotated coordinate system.


SYNOPSIS

       #include <shellrot.h>

   Public Member Functions
       void init (int a, SymmetryOperation &, const Ref< Integral > &)
           Initialize the ShellRotation for Cartesian functions, given the
           angular momentum, a symmetry operation, and an Integral object.
       void init_pure (int a, SymmetryOperation &, const Ref< Integral > &)
           Initialize the ShellRotation for solid harmonic functions, given
           the angular momentum, a symmetry operation, and an Integral object.
       ShellRotation (int n)
           Initialize this ShellRotation to hold a n by n transformation.
       ShellRotation (const ShellRotation &)
           Initialize this from another ShellRotation.
       ShellRotation (int a, SymmetryOperation &, const Ref< Integral > &, int
           pure=0)
           Initialize using init(...) or, if pure is nonzero, init_pure(...).
       ShellRotation & operator= (const ShellRotation &)
           Assign this to another shell rotation.
       int am () const
           Return the angular momentum.
       int dim () const
           Return the number of functions in a shell.
       double & operator() (int i, int j)
           Return an element of the transform matrix.
       double * operator[] (int i)
           Return a row of the transform matrix.
       ShellRotation operate (const ShellRotation &rot) const
           Returns the result of rot*this.
       ShellRotation transform (const ShellRotation &rot) const
           Returns the result of rot*this*transpose(rot).
       double trace () const
           Return the trace of the transformation.
       void print () const
           Print the object to ExEnv::out0().

Detailed Description
       Compute the transformation matrices that maps a set of Cartesian
       functions to another set of Cartesian functions in a rotated coordinate
       system.

Member Function Documentation
   void sc::ShellRotation::init (int a, SymmetryOperation &, const Ref<
       Integral > &)
       Initialize the ShellRotation for Cartesian functions, given the angular
       momentum, a symmetry operation, and an Integral object.

   void sc::ShellRotation::init_pure (int a, SymmetryOperation &, const Ref<
       Integral > &)
       Initialize the ShellRotation for solid harmonic functions, given the
       angular momentum, a symmetry operation, and an Integral object.

Author
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016           sc::ShellRotation(3)

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