tbintv3.h
//
// tbintv3.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _chemistry_qc_intv3_tbintv3_h
#define _chemistry_qc_intv3_tbintv3_h
#include <chemistry/qc/basis/tbint.h>
#include <chemistry/qc/intv3/int2e.h>
namespace sc {
class TwoBodyIntV3 : public TwoBodyInt {
protected:
Ref<Int2eV3> int2ev3_;
public:
TwoBodyIntV3(Integral*integral,
const Ref<GaussianBasisSet>&b1,
const Ref<GaussianBasisSet>&b2,
const Ref<GaussianBasisSet>&b3,
const Ref<GaussianBasisSet>&b4,
size_t storage);
~TwoBodyIntV3();
int log2_shell_bound(int,int,int,int);
void compute_shell(int,int,int,int);
size_t storage_used() { return int2ev3_->storage_used(); }
void set_integral_storage(size_t storage);
};
class TwoBodyThreeCenterIntV3 : public TwoBodyThreeCenterInt {
protected:
Ref<Int2eV3> int2ev3_;
public:
TwoBodyThreeCenterIntV3(Integral*integral,
const Ref<GaussianBasisSet>&b1,
const Ref<GaussianBasisSet>&b2,
const Ref<GaussianBasisSet>&b3,
size_t storage);
~TwoBodyThreeCenterIntV3();
int log2_shell_bound(int,int,int);
void compute_shell(int,int,int);
size_t storage_used() { return int2ev3_->storage_used(); }
void set_integral_storage(size_t storage);
};
class TwoBodyTwoCenterIntV3 : public TwoBodyTwoCenterInt {
protected:
Ref<Int2eV3> int2ev3_;
public:
TwoBodyTwoCenterIntV3(Integral*integral,
const Ref<GaussianBasisSet>&b1,
const Ref<GaussianBasisSet>&b2,
size_t storage);
~TwoBodyTwoCenterIntV3();
int log2_shell_bound(int,int);
void compute_shell(int,int);
size_t storage_used() { return int2ev3_->storage_used(); }
void set_integral_storage(size_t storage);
};
class TwoBodyDerivIntV3 : public TwoBodyDerivInt {
protected:
Ref<Int2eV3> int2ev3_;
public:
TwoBodyDerivIntV3(Integral*integral,
const Ref<GaussianBasisSet>&b1,
const Ref<GaussianBasisSet>&b2,
const Ref<GaussianBasisSet>&b3,
const Ref<GaussianBasisSet>&b4,
size_t storage);
~TwoBodyDerivIntV3();
int log2_shell_bound(int,int,int,int);
void compute_shell(int,int,int,int,DerivCenters&);
size_t storage_used() { return int2ev3_->storage_used(); }
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: