MPQC 2.3.1

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eht.h

    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: