tbintcints.h

00001 //
00002 // tbint.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 #ifndef _chemistry_qc_cints_tbint_h
00029 #define _chemistry_qc_cints_tbint_h
00030 
00031 #include <chemistry/qc/basis/tbint.h>
00032 #include <chemistry/qc/cints/int2e.h>
00033 
00034 namespace sc {
00035 
00036 // Types of available 2-electron integral evaluators
00037 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;
00038 
00040 class TwoBodyIntCints : public TwoBodyInt {
00041   protected:
00042     Ref<Int2eCints> int2ecints_;
00043   
00044   public:
00045     TwoBodyIntCints(Integral*integral,
00046                  const Ref<GaussianBasisSet>&b1,
00047                  const Ref<GaussianBasisSet>&b2,
00048                  const Ref<GaussianBasisSet>&b3,
00049                  const Ref<GaussianBasisSet>&b4,
00050                  size_t storage, tbinteval int2etype);
00051     ~TwoBodyIntCints();
00052 
00053     int log2_shell_bound(int,int,int,int);
00054     void compute_shell(int,int,int,int);
00055 
00056     size_t used_storage() const { return int2ecints_->storage_used(); }
00057     void set_integral_storage(size_t storage);
00058 
00059     const double *buffer(tbint_type te_type) const {
00060       return int2ecints_->buffer(te_type);
00061     }
00062 };
00063 
00066 class TwoBodyDerivIntCints : public TwoBodyDerivInt {
00067   protected:
00068     Ref<Int2eCints> int2ecints_;
00069 
00070   public:
00071     TwoBodyDerivIntCints(Integral*integral,
00072                       const Ref<GaussianBasisSet>&b1,
00073                       const Ref<GaussianBasisSet>&b2,
00074                       const Ref<GaussianBasisSet>&b3,
00075                       const Ref<GaussianBasisSet>&b4,
00076                       size_t storage, tbinteval int2etype);
00077     ~TwoBodyDerivIntCints();
00078 
00079     int log2_shell_bound(int,int,int,int);
00080     void compute_shell(int,int,int,int,DerivCenters&);
00081 
00082     size_t used_storage() const { return int2ecints_->storage_used(); }
00083 };
00084 
00085 }
00086 
00087 #endif
00088 
00089 // Local Variables:
00090 // mode: c++
00091 // c-file-style: "CLJ"
00092 // End:

Generated at Mon Dec 3 23:23:42 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.