tawfn.hpp

//
// tawfn.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 _MPQC_CHEMISTRY_WFN_TAWFN_HPP_
#define _MPQC_CHEMISTRY_WFN_TAWFN_HPP_
 
#include <tiledarray_fwd.h>
#include <util/madness/world.h>
#include <chemistry/qc/basis/integral.h>
#include <chemistry/qc/basis/tiledbasisset.hpp>
#include <chemistry/molecule/energy.h>
#include <chemistry/qc/wfn/spin.h>
 
// will happen: namespace sc -> namespace mpqc
 
namespace mpqc {
  namespace TA {
 
    
    class Wavefunction: public sc::MolecularEnergy {
 
    public:
 
      typedef TiledArray::TArray1D TAVector; 
      typedef TiledArray::TArray2D TAMatrix; 
      typedef sc::Result<TAVector> ResultVector;
      typedef sc::Result<TAMatrix> ResultMatrix;
      typedef sc::AccResult<TAVector> AccResultVector;
      typedef sc::AccResult<TAMatrix> AccResultMatrix;
      typedef TiledArray::TensorD TATensor;
 
 
      Wavefunction(const sc::Ref<sc::KeyVal> &kval);
      //Wavefunction(sc::StateIn &s);
      virtual ~Wavefunction();
      //void save_data_state(sc::StateOut &s);
 
      const sc::Ref<TiledBasisSet>& basis() const {
        return tbs_;
      }
      const sc::Ref<sc::Integral>& integral() const {
        return integral_;
      }
 
      sc::Ref<sc::Molecule> molecule() const override {
        return tbs_->molecule();
      }
 
      double total_charge() const{
        return molecule()->total_charge() - nelectron();
      }
 
      virtual size_t nelectron() const = 0;
 
      virtual double magnetic_moment() const;
      bool spin_polarized() {
        return magnetic_moment() != 0.0;
      }
 
      virtual const TAMatrix& rdm1() = 0;
 
      //virtual TAMatrixExpr rdm1_expr(std::string);
 
      virtual const TAMatrix& rdm1(sc::SpinCase1 s) = 0;
      virtual const TAMatrix& ao_overlap();
 
      //virtual TAMatrixExpr ao_overlap_expr(std::string);
 
      virtual const TAMatrix& ao_hcore();
 
      //virtual TAMatrixExpr ao_hcore_expr(std::string);
 
      unsigned debug() const {
        return debug_;
      }
 
 
      void obsolete();
 
      void print(std::ostream& os = sc::ExEnv::out0()) const;
 
      // functions for internal access
    protected:
 
      const sc::Ref<mpqc::World> world() const {
        return world_;
      }
 
      virtual TAMatrix& ao_density(){
        return rdm1_.result_noupdate();
      }
 
      ResultMatrix rdm1_; // Result density abreviated D
      ResultMatrix rdm1_alpha_; // Result alpha density abreviated Da
      ResultMatrix rdm1_beta_; // Result beta density abreviated Db
 
    private:
 
      sc::Ref<mpqc::World> world_;
      sc::Ref<TiledBasisSet> tbs_;
      sc::Ref<sc::Integral> integral_;
      ResultMatrix overlap_; // Overlap Matrix abreviated S
      ResultMatrix hcore_; // Hcore Matrix abreviated H
 
      mutable double magnetic_moment_; 
      bool nonzero_efield_supported() const;
 
      unsigned debug_;
 
    private:
      static sc::ClassDesc class_desc_;
 
    };
 
 
  }// namespace mpqc::TA
} // namespace mpqc
 
#endif /* CHEMISTRY_WFN_TAWFN_HPP */