# tbintv3.h

    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 TwoBodyThreeCenterIntV3 : public TwoBodyThreeCenterInt {
    00060   protected:
    00061     Ref<Int2eV3> int2ev3_;
    00062
    00063   public:
    00064     TwoBodyThreeCenterIntV3(Integral*integral,
    00065                             const Ref<GaussianBasisSet>&b1,
    00066                             const Ref<GaussianBasisSet>&b2,
    00067                             const Ref<GaussianBasisSet>&b3,
    00068                             size_t storage);
    00069     ~TwoBodyThreeCenterIntV3();
    00070
    00071     int log2_shell_bound(int,int,int);
    00072     void compute_shell(int,int,int);
    00073
    00074     size_t storage_used() { return int2ev3_->storage_used(); }
    00075     void set_integral_storage(size_t storage);
    00076 };
    00077
    00080 class TwoBodyTwoCenterIntV3 : public TwoBodyTwoCenterInt {
    00081   protected:
    00082     Ref<Int2eV3> int2ev3_;
    00083
    00084   public:
    00085     TwoBodyTwoCenterIntV3(Integral*integral,
    00086                           const Ref<GaussianBasisSet>&b1,
    00087                           const Ref<GaussianBasisSet>&b2,
    00088                           size_t storage);
    00089     ~TwoBodyTwoCenterIntV3();
    00090
    00091     int log2_shell_bound(int,int);
    00092     void compute_shell(int,int);
    00093
    00094     size_t storage_used() { return int2ev3_->storage_used(); }
    00095     void set_integral_storage(size_t storage);
    00096 };
    00097
    00100 class TwoBodyDerivIntV3 : public TwoBodyDerivInt {
    00101   protected:
    00102     Ref<Int2eV3> int2ev3_;
    00103
    00104   public:
    00105     TwoBodyDerivIntV3(Integral*integral,
    00106                       const Ref<GaussianBasisSet>&b1,
    00107                       const Ref<GaussianBasisSet>&b2,
    00108                       const Ref<GaussianBasisSet>&b3,
    00109                       const Ref<GaussianBasisSet>&b4,
    00110                       size_t storage);
    00111     ~TwoBodyDerivIntV3();
    00112
    00113     int log2_shell_bound(int,int,int,int);
    00114     void compute_shell(int,int,int,int,DerivCenters&);
    00115
    00116     size_t storage_used() { return int2ev3_->storage_used(); }
    00117 };
    00118
    00119 }
    00120
    00121 #endif
    00122
    00123 // Local Variables:
    00124 // mode: c++
    00125 // c-file-style: "CLJ"
    00126 // End: