eht.h Source File

00001 //
00002 // eht.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _chemistry_qc_wfn_eht_h
00029 #define _chemistry_qc_wfn_eht_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/wfn/obwfn.h>
00036 
00037 namespace sc {
00038 
00039 /* This computes the extended Huckel energy and wavefunction.  It is useful
00040    as a quick initial guess for other one body wavefunctions.  */
00041 class ExtendedHuckelWfn: public OneBodyWavefunction {
00042   private:
00043     int nirrep_;
00044     int *docc_;
00045     int *socc_;
00046     int total_charge_;
00047     int user_occ_;
00048 
00049     void fill_occ(const RefDiagSCMatrix &evals,
00050                   int ndocc, int *docc, int nsocc = 0, int *socc = 0);
00051 
00052     void compute();
00053 
00054     RefSymmSCMatrix h_eht_oso();
00055 
00056   public:
00057     ExtendedHuckelWfn(StateIn&);
00058     ExtendedHuckelWfn(const Ref<KeyVal>&);
00059     ~ExtendedHuckelWfn();
00060 
00061     void save_data_state(StateOut&);
00062 
00063     double occupation(int irrep, int vectornum);
00064 
00065     RefSCMatrix oso_eigenvectors();
00066     RefDiagSCMatrix eigenvalues();
00067     RefSymmSCMatrix density();
00068     int spin_polarized();
00069     int spin_unrestricted();
00070 
00071     int value_implemented() const;
00072 };
00073 
00074 }
00075 
00076 #endif
00077 
00078 // Local Variables:
00079 // mode: c++
00080 // c-file-style: "ETS"
00081 // End: