MPQC 2.3.1

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shellrot.h

    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: