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Man Pages


Manual Reference Pages  -  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.

CONTENTS

Synopsis

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.

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Version 2.3.1 SC::SHELLROTATION (3) Sun Apr 3 2016

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