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.

Author

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