corrtab.h

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// corrtab.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// 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.
//

#ifdef __GNUC__
#pragma interface
#endif

#ifndef _math_symmetry_corrtab_h
#define _math_symmetry_corrtab_h

#include <iostream>

#include <math/symmetry/pointgrp.h>

namespace sc {

// //////////////////////////////////////////////////////////////////
 
/** The CorrelationTable class provides a correlation
    table between two point groups.
*/
class CorrelationTable: public RefCount {
  private:
    Ref<PointGroup> group_;
    Ref<PointGroup> subgroup_;

    int n_;
    int subn_;
    int *ngamma_;
    int **gamma_;

    void clear();
  public:
    CorrelationTable();

    /// Create a correlation table for the two groups.
    CorrelationTable(const Ref<PointGroup>& group,
                     const Ref<PointGroup>& subgroup);

    ~CorrelationTable();

    /// Returns the higher order point group.
    Ref<PointGroup> group() const { return group_; }
    /// Returns the lower order point group.
    Ref<PointGroup> subgroup() const { return subgroup_; }

    /** Initalize the correlation table.  Returns 0 for success and nonzero
        for failure.  This will fail if the subgroup is not really a subgroup
        of group. */
    int initialize_table(const Ref<PointGroup>& group,
                         const Ref<PointGroup>& subgroup);

    /// Converts error codes from initialize\_table into a text string.
    const char *error(int errcod);

    /// Returns the number of irreps in the high order group.
    int n() const { return n_; }
    /// Returns the number of irreps in the subgroup.
    int subn() const { return subn_; }
    /// Returns the degeneracy of the irrep.
    int degen(int igamma) const;
    /// Returns the degeneracy of the subgroup irrep.
    int subdegen(int igamma) const;
    /// Returns the number of irreps in the low order group that an irrep
    //from the high order group can be reduced to.
    int ngamma(int igamma) const { return ngamma_[igamma]; }
    /** Returns the irreps in the low order group that an irrep from the
        high order group can be reduced to. */
    int gamma(int igamma, int i) const { return gamma_[igamma][i]; }

    void print(std::ostream &o=ExEnv::out0()) const;
};

}

#endif

// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: