MPQC 2.3.1

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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: