tiledbasisset.hpp

//
// tiledbasisset.hpp
//
// Copyright (C) 2013 Drew Lewis
//
// Authors: Drew Lewis
// Maintainer: Drew Lewis and Edward Valeev
//
// This file is part of the MPQC Toolkit.
//
// The MPQC 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 MPQC 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 MPQC 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_BASIS_TILEDBASISSET_HPP
#define CHEMISTRY_QC_BASIS_TILEDBASISSET_HPP
 
#include <tiledarray.h>
 
#include "basis.h"
#include "gaussbas.h"
#include <chemistry/molecule/atom.h>
#include <chemistry/molecule/molecule.h>
 
#include <boost/foreach.hpp>
#include "shellorder.hpp"
#include "kcluster.hpp"
 
namespace mpqc {
namespace TA{
 
  // TODO add reference for k clustering
  class TiledBasisSet: public sc::GaussianBasisSet {
 
    public:
      typedef ShellOrder::Shell Shell;
      typedef sc::Ref<sc::GaussianBasisSet> Basis;
      typedef ShellOrder::ShellRange ShellRange;
 
      TiledBasisSet(const sc::Ref<sc::KeyVal> &keyval);
 
      TiledBasisSet(const sc::Ref<sc::GaussianBasisSet>& bs,
                    size_t ntiles = 1);
 
      TiledArray::TiledRange1 trange1() const;
 
      TiledBasisSet(sc::StateIn& s);
 
      void save_data_state(sc::StateOut& s);
 
      virtual void print(std::ostream& = sc::ExEnv::out0()) const override;
 
    private:
      std::size_t ntiles_;
      ShellRange SRange_;
 
      static std::string converted_name(const std::string& name);
 
  }; // class TiledBasisSet
 
} // namespace TA
} // namespace mpqc
 
#endif /* CHEMISTRY_QC_BASIS_TILEDBASISSET_HPP */