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uscf.h

00001 //
00002 // uscf.h --- definition of the UnrestrictedSCF abstract base class
00003 //
00004 // Copyright (C) 1997 Limit Point Systems, Inc.
00005 //
00006 // Author: Edward Seidl <seidl@janed.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_scf_uscf_h
00029 #define _chemistry_qc_scf_uscf_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/scf/scf.h>
00036 
00037 // //////////////////////////////////////////////////////////////////////////
00038 
00040 class UnrestrictedSCF: public SCF {
00041   protected:
00042     Ref<PointGroup> most_recent_pg_;
00043     int user_occupations_;
00044     int tnalpha_;
00045     int tnbeta_;
00046     int nirrep_;
00047     int *nalpha_;
00048     int *nbeta_;
00049     int *initial_nalpha_;
00050     int *initial_nbeta_;
00051 
00052     AccResultRefSCMatrix oso_eigenvectors_beta_;
00053     AccResultRefDiagSCMatrix eigenvalues_beta_;
00054     ResultRefSymmSCMatrix focka_;
00055     ResultRefSymmSCMatrix fockb_;
00056 
00057   protected:
00058     Ref<SCExtrapError> extrap_error();
00059     // calculate the scf vector, returning the accuracy
00060     double compute_vector(double&);
00061     void initial_vector(int needv=1);
00062     
00063   public:
00064     UnrestrictedSCF(StateIn&);
00065     UnrestrictedSCF(const Ref<KeyVal>&);
00066     ~UnrestrictedSCF();
00067 
00068     void save_data_state(StateOut&);
00069 
00070     RefSCMatrix eigenvectors();
00071     RefDiagSCMatrix eigenvalues();
00072 
00073     RefSCMatrix oso_alpha_eigenvectors();
00074     RefSCMatrix alpha_eigenvectors();
00075     RefDiagSCMatrix alpha_eigenvalues();
00076     RefSCMatrix oso_beta_eigenvectors();
00077     RefSCMatrix beta_eigenvectors();
00078     RefDiagSCMatrix beta_eigenvalues();
00079 
00080     RefSymmSCMatrix alpha_density();
00081     RefSymmSCMatrix beta_density();
00082     RefSymmSCMatrix density();
00083 
00084     void symmetry_changed();
00085 
00086     double occupation(int, int);
00087     double alpha_occupation(int, int);
00088     double beta_occupation(int, int);
00089     
00090     // both return 1
00091     int spin_polarized();
00092     int spin_unrestricted();
00093     
00094     void print(std::ostream&o=ExEnv::out()) const;
00095 
00096     int n_fock_matrices() const;
00097     RefSymmSCMatrix fock(int);
00098     RefSymmSCMatrix effective_fock();
00099     
00100   protected:
00101     // these are temporary data, so they should not be checkpointed
00102     Ref<TwoBodyInt> tbi_;
00103     
00104     RefSymmSCMatrix densa_;
00105     RefSymmSCMatrix densb_;
00106     RefSymmSCMatrix gmata_;
00107     RefSymmSCMatrix gmatb_;
00108     RefSymmSCMatrix diff_densa_;
00109     RefSymmSCMatrix diff_densb_;
00110 
00111     void set_occupations(const RefDiagSCMatrix&);
00112     void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&);
00113 
00114     void init_vector();
00115     void done_vector();
00116     double new_density();
00117     void reset_density();
00118     double scf_energy();
00119     Ref<SCExtrapData> extrap_data();
00120 
00121     void init_gradient();
00122     void done_gradient();
00123     RefSymmSCMatrix lagrangian();
00124     RefSymmSCMatrix gradient_density();
00125     
00126     void init_hessian();
00127     void done_hessian();
00128 
00129     // The Hartree-Fock derivatives
00130     void two_body_deriv_hf(double*grad,double exchange_fraction);
00131 };
00132 
00133 
00134 #endif
00135 
00136 // Local Variables:
00137 // mode: c++
00138 // c-file-style: "ETS"
00139 // End:

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