MPQC 2.3.1

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dercent.h

    00001 //
    00002 // dercent.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 #ifdef __GNUC__
    00029 #pragma interface
    00030 #endif
    00031
    00032 #ifndef _chemistry_qc_basis_dercent_h
    00033 #define _chemistry_qc_basis_dercent_h
    00034
    00035 #include <chemistry/qc/basis/basis.h>
    00036
    00037 namespace sc {
    00038
    00041 class DerivCenters {
    00042   private:
    00043     int center_[4];
    00044     int atom_[4];
    00045     int ncenter_;
    00046     int omitted_center_;
    00047     int omitted_atom_;
    00048   public:
    00050     DerivCenters();
    00051
    00053
    00054
    00055     void clear();
    00061     void add_center(int center, const Ref<GaussianBasisSet> &bs, int shell);
    00066     void add_center(int center, int atom);
    00072     void add_omitted(int center, const Ref<GaussianBasisSet> &bs, int shell);
    00077     void add_omitted(int center, int atom);
    00079
    00081
    00082
    00083     int n() const { return ncenter_; }
    00087     int center(int i) const { return center_[i]; }
    00091     int atom(int i) const { return atom_[i]; }
    00094     int has_omitted_center() const { return omitted_center_ >= 0; }
    00097     int omitted_center() const { return omitted_center_; }
    00100     int omitted_atom() const { return omitted_atom_; }
    00101     //}@
    00102 };
    00103
    00104 }
    00105
    00106 #endif
    00107
    00108 // Local Variables:
    00109 // mode: c++
    00110 // c-file-style: "CLJ"
    00111 // End: