shellrot.h
//
// shellrot.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_qc_basis_shellrot_h
#define _chemistry_qc_basis_shellrot_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math/symmetry/pointgrp.h>
namespace sc {
class Integral;
class ShellRotation {
private:
int n_;
int am_;
double **r;
void done();
public:
void init(int a, SymmetryOperation&, const Ref<Integral>&);
void init_pure(int a, SymmetryOperation&, const Ref<Integral>&);
ShellRotation(int n);
ShellRotation(const ShellRotation&);
ShellRotation(int a, SymmetryOperation&, const Ref<Integral>&, int pure =0);
virtual ~ShellRotation();
ShellRotation& operator=(const ShellRotation&);
int am() const { return am_; }
int dim() const { return n_; }
double& operator()(int i, int j) { return r[i][j]; }
double* operator[](int i) { return r[i]; }
ShellRotation operate(const ShellRotation&rot) const;
ShellRotation transform(const ShellRotation&rot) const;
double trace() const;
void print() const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: