wfnworld.h

//
// wfnworld.h
//
// Copyright (C) 2009 Edward Valeev
//
// Author: Edward Valeev <evaleev@vt.edu>
// Maintainer: EV
//
// 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 _mpqc_src_lib_chemistry_qc_lcao_wfnworld_h
#define _mpqc_src_lib_chemistry_qc_lcao_wfnworld_h
 
#include <chemistry/qc/wfn/wfn.h>
#include <chemistry/qc/lcao/moints_runtime.h>
#include <chemistry/qc/lcao/fockbuild_runtime.h>
 
namespace sc {
 
  class XMLWriter;
 
class WavefunctionWorld : virtual public SavableState
#ifdef MPQC_NEW_FEATURES
, virtual public DescribedXMLWritable
#endif // MPQC_NEW_FEATURES
{
 
  // change to 0 to use the old set of OrbitalSpace keys
  static const int USE_NEW_ORBITALSPACE_KEYS = 1;
 
public:
 
  typedef MOIntsTransform::StoreMethod StoreMethod;
 
  WavefunctionWorld(StateIn&);
  WavefunctionWorld(const Ref<KeyVal>& keyval);
  ~WavefunctionWorld();
 
  void save_data_state(StateOut&);
 
#ifdef MPQC_NEW_FEATURES
  virtual boost::property_tree::ptree& write_xml(boost::property_tree::ptree& parent, const XMLWriter& writer);
#endif // MPQC_NEW_FEATURES
 
  void obsolete();
 
  void dynamic(bool dynamic) { dynamic_ = dynamic; };
  void print_percent(double print_percent) { print_percent_ = print_percent; };
  void debug_level(int debug) { debug_ = debug; };
  void ints_method(const StoreMethod::type method) { ints_method_ = method; };
  void ints_file(const std::string& filename) { ints_file_ = filename; };
 
  Wavefunction* wfn() const { return wfn_; }
  void set_wfn(Wavefunction* w);
 
  bool df() const { return df_; }
  const Ref<GaussianBasisSet>& basis_df() const { return bs_df_; };
 
  const Ref<MemoryGrp>& mem() const { return mem_;};
  const Ref<MessageGrp>& msg() const { return msg_;};
  const Ref<ThreadGrp>& thr() const { return thr_;};
  Ref<Integral> integral() const { return wfn()->integral(); }
 
  bool dynamic() const { return dynamic_; };
  double print_percent() const { return print_percent_; };
  int debug_level() const { return debug_; };
  StoreMethod::type ints_method() const { return ints_method_; };
  const std::string& ints_file() const;
  double ints_precision() const { return ints_precision_; }
 
  const Ref<MOIntsTransformFactory>& tfactory() const { return tfactory_; };
  const Ref<MOIntsRuntime>& moints_runtime() const { return moints_runtime_; };
  //convenient shortcut
  const Ref<TwoBodyFourCenterMOIntsRuntime>& moints_runtime4() const { return moints_runtime_->runtime_4c(); };
  const Ref<FockBuildRuntime>& fockbuild_runtime() const { return fockbuild_runtime_; };
 
 
  void print(std::ostream& o) const;
 
  // call this after obsolete
  void initialize_ao_spaces();
 
private:
 
#ifdef MPQC_NEW_FEATURES
  void xml_data_local(bool do_integrals, boost::property_tree::ptree& pt, const XMLWriter& writer);
  void xml_data_nonlocal(bool do_integrals, boost::property_tree::ptree& pt, const XMLWriter& writer);
#endif // MPQC_NEW_FEATURES
 
  Wavefunction* wfn_;
  bool df_;                       
  Ref<GaussianBasisSet> bs_df_;   
  std::string df_kernel_;         
  TwoBodyOperSet::type df_kernel_opertype_; 
  Ref<IntParams> df_kernel_params_;     
  std::string df_solver_;         
  Ref<MessageGrp> msg_;
  Ref<MemoryGrp> mem_;
  Ref<ThreadGrp> thr_;
#ifdef MPQC_NEW_FEATURES
  typedef enum {
    DFBasis,
    DFCoefficients,
    DFIntegralsERI,
    ExactIntegralsERI
  } _XMLOutputData;
  std::vector<_XMLOutputData> out_data_;
#endif // MPQC_NEW_FEATURES
 
  bool dynamic_;
  double print_percent_;
  int debug_;
  StoreMethod::type ints_method_;
  std::string ints_file_;
  double ints_precision_;
 
  bool df_local_coulomb_;
  bool df_local_exchange_;
  bool exact_diag_J_;
  bool exact_diag_K_;
 
  Ref<MOIntsTransformFactory> tfactory_;
  Ref<MOIntsRuntime> moints_runtime_;
  Ref<FockBuildRuntime> fockbuild_runtime_;
 
  void initialize(); // called by constructors
 
  static std::pair<TwoBodyOperSet::type, Ref<IntParams> > init_df_kernel(std::string kernel_key);
 
};
 
} // end of namespace sc
 
#endif // end of header guard
 
 
// Local Variables:
// mode: c++
// c-file-style: "CLJ-CONDENSED"
// End: