tbintv3.h Source File

00001 //
00002 // tbintv3.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 #ifndef _chemistry_qc_intv3_tbintv3_h
00029 #define _chemistry_qc_intv3_tbintv3_h
00030 
00031 #include <chemistry/qc/basis/tbint.h>
00032 #include <chemistry/qc/intv3/int2e.h>
00033 
00034 namespace sc {
00035 
00037 class TwoBodyIntV3 : public TwoBodyInt {
00038   protected:
00039     Ref<Int2eV3> int2ev3_;
00040 
00041   public:
00042     TwoBodyIntV3(Integral*integral,
00043                  const Ref<GaussianBasisSet>&b1,
00044                  const Ref<GaussianBasisSet>&b2,
00045                  const Ref<GaussianBasisSet>&b3,
00046                  const Ref<GaussianBasisSet>&b4,
00047                  size_t storage);
00048     ~TwoBodyIntV3();
00049 
00050     int log2_shell_bound(int,int,int,int);
00051     void compute_shell(int,int,int,int);
00052 
00053     size_t storage_used() { return int2ev3_->storage_used(); }
00054     void set_integral_storage(size_t storage);
00055 };
00056 
00059 class TwoBodyDerivIntV3 : public TwoBodyDerivInt {
00060   protected:
00061     Ref<Int2eV3> int2ev3_;
00062 
00063   public:
00064     TwoBodyDerivIntV3(Integral*integral,
00065                       const Ref<GaussianBasisSet>&b1,
00066                       const Ref<GaussianBasisSet>&b2,
00067                       const Ref<GaussianBasisSet>&b3,
00068                       const Ref<GaussianBasisSet>&b4,
00069                       size_t storage);
00070     ~TwoBodyDerivIntV3();
00071 
00072     int log2_shell_bound(int,int,int,int);
00073     void compute_shell(int,int,int,int,DerivCenters&);
00074 
00075     size_t storage_used() { return int2ev3_->storage_used(); }
00076 };
00077 
00078 }
00079 
00080 #endif
00081 
00082 // Local Variables:
00083 // mode: c++
00084 // c-file-style: "CLJ"
00085 // End: