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 (inta, 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 (inta, SymmetryOperation &, const Ref< Integral > &)

Initialize the ShellRotation for solid harmonic functions, given the angular momentum, a symmetry operation, and an Integral object'.

Author

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