MPQC 2.3.1
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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: