MPQC 2.3.1

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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: