taclscf.hpp

//
// taclscf.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_QC_SCF_TACLSCF_HPP_
#define _MPQC_CHEMISTRY_QC_SCF_TACLSCF_HPP_
 
#include <chemistry/qc/scf/tascf.hpp>
 
namespace mpqc{
namespace TA {
 
    class CLSCF : public SCF {
    public :
        typedef SCF::TAMatrix TAMatrix;
 
        CLSCF(const sc::Ref<sc::KeyVal> &kval);
        virtual ~CLSCF();
 
        virtual void compute() override;
 
        virtual const TAMatrix& rdm1() override final;
 
        virtual double scf_energy() override final;
 
        virtual const TAMatrix& rdm1(sc::SpinCase1 s);
 
    protected:
 
        // Will call Wavefunction::ao_density() and check for initialization
        // if not initialized it will use SOAD guess to initialize
        virtual TAMatrix& ao_density() final;
 
        // Computes the energy of a given scf iteration
        double iter_energy();
 
        TAMatrix Coeff_; // Coefficients for density matrix
 
    private:
        static sc::ClassDesc class_desc_;
    }; // Class CLSCF
 
} // namespace TA
} // namespace mpqc
 
#endif /* _MPQC_CHEMISTRY_QC_SCF_TACLSCF_HPP_ */