shellrot.h Source File

00001 //
00002 // shellrot.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_basis_shellrot_h
00029 #define _chemistry_qc_basis_shellrot_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <math/symmetry/pointgrp.h>
00036 
00037 namespace sc {
00038 
00039 class Integral;
00043 class ShellRotation {
00044   private:
00045     int n_;
00046     int am_;
00047     double **r;
00048     
00049     void done();
00050 
00051   public:
00054     void init(int a, SymmetryOperation&, const Ref<Integral>&);
00058     void init_pure(int a, SymmetryOperation&, const Ref<Integral>&);
00059     
00061     ShellRotation(int n);
00063     ShellRotation(const ShellRotation&);
00065     ShellRotation(int a, SymmetryOperation&, const Ref<Integral>&, int pure =0);
00066     virtual ~ShellRotation();
00067 
00069     ShellRotation& operator=(const ShellRotation&);
00070     
00072     int am() const { return am_; }
00074     int dim() const { return n_; }
00075     
00077     double& operator()(int i, int j) { return r[i][j]; }
00079     double* operator[](int i) { return r[i]; }
00080     
00082     ShellRotation operate(const ShellRotation&rot) const;
00084     ShellRotation transform(const ShellRotation&rot) const;
00085     
00087     double trace() const;
00088     
00090     void print() const;
00091 };
00092 
00093 }
00094 
00095 #endif
00096 
00097 // Local Variables:
00098 // mode: c++
00099 // c-file-style: "ETS"
00100 // End: