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# shellpairs.h

    00001 //
    00002 // shellpairs.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_shellpairs_h
    00033 #define _chemistry_qc_cints_shellpairs_h
    00034
    00035 #include <util/ref/ref.h>
    00036 #include <chemistry/qc/basis/basis.h>
    00037 #include <chemistry/qc/cints/primpairs.h>
    00038
    00039 namespace sc {
    00040
    00041 class ShellPairsCints;
    00042
    00044 class ShellPairCints : virtual public SavableState {
    00045   int prim1_offset_;
    00046   int prim2_offset_;
    00047   Ref<PrimPairsCints> prim_pairs_;
    00048
    00049   friend void init_shell_pair(ShellPairsCints&);
    00050
    00051   public:
    00052   ShellPairCints(Ref<PrimPairsCints>&);
    00053   ShellPairCints(StateIn&);
    00054   ~ShellPairCints();
    00055
    00056   void save_data_state(StateOut&);
    00057
    00058   void init(const int,
    00059             const int);
    00060
    00061   prim_pair_t* prim_pair(int p1, int p2) const { return prim_pairs_->prim_pair(p1+prim1_offset_,p2+prim2_offset_); };
    00062   double prim_pair_P(int p1, int p2, int xyz) const { return prim_pairs_->P(p1+prim1_offset_,p2+prim2_offset_,xyz); };
    00063   double prim_pair_gamma(int p1, int p2) const { return prim_pairs_->gamma(p1+prim1_offset_,p2+prim2_offset_); };
    00064   double prim_pair_ovlp(int p1, int p2) const { return prim_pairs_->ovlp(p1+prim1_offset_,p2+prim2_offset_); }
    00065 };
    00066
    00067
    00069 class ShellPairsCints: virtual public SavableState {
    00070   Ref<GaussianBasisSet> bs1_;
    00071   Ref<GaussianBasisSet> bs2_;
    00072   Ref<PrimPairsCints> prim_pairs_;
    00073   Ref<ShellPairCints> shell_pair_;
    00074
    00075   public:
    00076   ShellPairsCints(const Ref<GaussianBasisSet>&,
    00077                   const Ref<GaussianBasisSet>&);
    00078   ShellPairsCints(const Ref<ShellPairsCints>&);
    00079   ShellPairsCints(const Ref<KeyVal>&);
    00080   ShellPairsCints(StateIn&);
    00081
    00082   ~ShellPairsCints();
    00083
    00084   void save_data_state(StateOut&);
    00085
    00086   friend void init_shell_pair(ShellPairsCints&);
    00087   ShellPairCints* shell_pair(int si, int sj) const {
    00088     shell_pair_->init(bs1_->shell_to_primitive(si), bs2_->shell_to_primitive(sj));
    00089     return shell_pair_.pointer();
    00090   }
    00091 };
    00092
    00093 }
    00094
    00095 #endif
    00096
    00097 // Local Variables:
    00098 // mode: c++
    00099 // c-file-style: "CLJ"
    00100 // End: