primpairs.h

00001 //
00002 // primpairs.h
00003 //
00004 // Copyright (C) 2001 Edward Valeev
00005 //
00006 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
00007 // Maintainer: EV
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 __GNUG__
00029 #pragma interface
00030 #endif
00031 
00032 #ifndef _chemistry_qc_cints_primpairs_h
00033 #define _chemistry_qc_cints_primpairs_h
00034 
00035 #include <util/ref/ref.h>
00036 #include <chemistry/qc/basis/basis.h>
00037 
00038 namespace sc {
00039 
00040 typedef struct {
00041       double P[3];
00042       double gamma;
00043       double ovlp;
00044 } prim_pair_t;
00045 
00047 class PrimPairsCints : public RefCount {
00048   Ref<GaussianBasisSet> bs1_;
00049   Ref<GaussianBasisSet> bs2_;
00050   int nprim1_;
00051   int nprim2_;
00052   prim_pair_t *prim_pair_;
00053   
00054   public:
00055   PrimPairsCints(const Ref<GaussianBasisSet>&,
00056                  const Ref<GaussianBasisSet>&);
00057   ~PrimPairsCints();
00058 
00059   prim_pair_t* prim_pair(int p1, int p2) const { return prim_pair_ + p1*nprim2_ + p2; };
00060   double P(int p1, int p2, int xyz) const { return prim_pair_[p1*nprim2_ + p2].P[xyz]; };
00061   double gamma(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].gamma; };
00062   double ovlp(int p1, int p2) const { return prim_pair_[p1*nprim2_ + p2].ovlp; };
00063 
00064 };
00065 
00066 }
00067 
00068 #endif
00069 
00070 // Local Variables:
00071 // mode: c++
00072 // c-file-style: "CLJ"
00073 // End:

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