uks.h
//
// uks.h --- definition of the unrestricted Kohn-Sham class
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.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_scf_uks_h
#define _chemistry_qc_scf_uks_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/qc/scf/uscf.h>
#include <chemistry/qc/dft/integrator.h>
#include <chemistry/qc/dft/functional.h>
namespace sc {
// //////////////////////////////////////////////////////////////////////////
class UKS: public UnrestrictedSCF {
protected:
Ref<DenIntegrator> integrator_;
Ref<DenFunctional> functional_;
RefSymmSCMatrix vaxc_;
RefSymmSCMatrix vbxc_;
public:
UKS(StateIn&);
UKS(const Ref<KeyVal>&);
~UKS();
void save_data_state(StateOut&);
void print(std::ostream&o=ExEnv::out0()) const;
void two_body_energy(double &ec, double &ex);
int value_implemented() const;
int gradient_implemented() const;
protected:
double exc_;
void ao_fock(double accuracy);
double scf_energy();
Ref<SCExtrapData> extrap_data();
void two_body_deriv(double*);
void init_vector();
void done_vector();
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: