eht.h
//
// eht.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.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_wfn_eht_h
#define _chemistry_qc_wfn_eht_h
#ifdef __GNUC__
#pragma interface
#endif
#include <chemistry/qc/wfn/obwfn.h>
namespace sc {
/* This computes the extended Huckel energy and wavefunction. It is useful
as a quick initial guess for other one body wavefunctions. */
class ExtendedHuckelWfn: public OneBodyWavefunction {
private:
int nirrep_;
int *docc_;
int *socc_;
int total_charge_;
int user_occ_;
void fill_occ(const RefDiagSCMatrix &evals,
int ndocc, int *docc, int nsocc = 0, int *socc = 0);
void compute();
RefSymmSCMatrix h_eht_oso();
public:
ExtendedHuckelWfn(StateIn&);
ExtendedHuckelWfn(const Ref<KeyVal>&);
~ExtendedHuckelWfn();
void save_data_state(StateOut&);
double occupation(int irrep, int vectornum);
RefSCMatrix oso_eigenvectors();
RefDiagSCMatrix eigenvalues();
RefSymmSCMatrix density();
int spin_polarized();
int spin_unrestricted();
int value_implemented() const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: