obwfn.h

00001 //
00002 // obwfn.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_obwfn_h
00029 #define _chemistry_qc_wfn_obwfn_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <chemistry/qc/wfn/wfn.h>
00036 
00037 namespace sc {
00038 
00041 class OneBodyWavefunction: public Wavefunction {
00042  protected:
00043     ResultRefSymmSCMatrix density_;
00044     AccResultRefSCMatrix oso_eigenvectors_;
00045     AccResultRefDiagSCMatrix eigenvalues_;
00046     int nirrep_;
00047     int *nvecperirrep_;
00048     double *occupations_;
00049     double *alpha_occupations_;
00050     double *beta_occupations_;
00051 
00052     void init_sym_info();
00053 
00054     // oldocc is converted to newocc using the correlation
00055     // table between initial_pg_ and the current point group
00056     // returns 1 if successful and 0 otherwise.  newocc is
00057     // delete[]'ed and new'ed.
00058     int form_occupations(int *&newocc, const int *oldocc);
00059 
00060  public:
00061     OneBodyWavefunction(StateIn&);
00072     OneBodyWavefunction(const Ref<KeyVal>&);
00073     ~OneBodyWavefunction();
00074 
00075     void save_data_state(StateOut&);
00076 
00077     int nelectron();
00078 
00081     void set_desired_value_accuracy(double eps);
00082 
00083     // Following is a proposed interface to make the meaning of
00084     // the various transformation matrices less confusing.
00085 //     /** These members give metrics and basis transformations
00086 //         using the covariant/contravariant tensor notation. */
00087 //     //@{
00088 //     /** Returns the transformation matrix that converts
00089 //         a contravariant SO tensor index to a contravariant
00090 //         MO tensor index.
00091 //      */
00092 //     RefSCMatrix t_mo_so_I_J();
00093 //     /** Returns the transformation matrix that converts a covariant SO
00094 //         tensor index to a covariant MO tensor index.
00095 //      */
00096 //     RefSCMatrix t_mo_so_i_j();
00097 //     /** Returns the transformation matrix that converts
00098 //         a contravariant MO tensor index to a contravariant
00099 //         SO tensor index.
00100 //      */
00101 //     RefSCMatrix t_mo_so_I_J();
00102 //     /** Returns the transformation matrix that converts a covariant MO
00103 //         tensor index to a covariant SO tensor index.
00104 //      */
00105 //     RefSCMatrix t_mo_so_i_j();
00106 //     /** Returns the metric for converting a covariant SO index into
00107 //         a contravariant one. */
00108 //     RefSCMatrix g_so_I_j();
00109 //     /** Returns the metric for converting a contravariant SO index into
00110 //         a covariant one. */
00111 //     RefSCMatrix g_so_i_J();
00112 //     //@}
00113 
00115     RefSCMatrix so_to_mo();
00117     RefSCMatrix orthog_so_to_mo();
00119     RefSCMatrix mo_to_so();
00122     RefSCMatrix mo_to_orthog_so();
00123 
00125     RefSCMatrix eigenvectors();
00128     virtual RefSCMatrix oso_eigenvectors() = 0;
00130     virtual RefDiagSCMatrix eigenvalues() = 0;
00133     virtual double occupation(int irrep, int vectornum) = 0;
00136     double occupation(int vectornum);
00137 
00139     virtual int spin_unrestricted() = 0;
00140 
00143     virtual double alpha_occupation(int irrep, int vectornum);
00146     virtual double beta_occupation(int irrep, int vectornum);
00149     double alpha_occupation(int vectornum);
00152     double beta_occupation(int vectornum);
00153     
00154     // Return alpha and beta electron densities
00155     virtual RefSCMatrix oso_alpha_eigenvectors();
00156     virtual RefSCMatrix oso_beta_eigenvectors();
00157     virtual RefSCMatrix alpha_eigenvectors();
00158     virtual RefSCMatrix beta_eigenvectors();
00159     virtual RefDiagSCMatrix alpha_eigenvalues();
00160     virtual RefDiagSCMatrix beta_eigenvalues();
00161 
00162     virtual RefDiagSCMatrix
00163       projected_eigenvalues(const Ref<OneBodyWavefunction>&, int alp=1);
00166     virtual RefSCMatrix projected_eigenvectors(const Ref<OneBodyWavefunction>&,
00167                                                int alp=1);
00170     virtual RefSCMatrix hcore_guess();
00174     virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val);
00175 
00176     void symmetry_changed();
00177     
00178     double orbital(const SCVector3& r, int iorb);
00179     double orbital_density(const SCVector3& r, int iorb, double* orbval = 0);
00180 
00181     void print(std::ostream&o=ExEnv::out0()) const;
00182 };
00183 
00184 
00185 // This is useful as an initial guess for other one body wavefunctions
00186 class HCoreWfn: public OneBodyWavefunction {
00187   private:
00188     int nirrep_;
00189     int *docc_;
00190     int *socc_;
00191     int total_charge_;
00192     int user_occ_;
00193 
00194     void fill_occ(const RefDiagSCMatrix &evals,
00195                   int ndocc, int *docc, int nsocc = 0, int *socc = 0);
00196 
00197     void compute();
00198 
00199   public:
00200     HCoreWfn(StateIn&);
00201     HCoreWfn(const Ref<KeyVal>&);
00202     ~HCoreWfn();
00203 
00204     void save_data_state(StateOut&);
00205 
00206     double occupation(int irrep, int vectornum);
00207 
00208     RefSCMatrix oso_eigenvectors();
00209     RefDiagSCMatrix eigenvalues();
00210     RefSymmSCMatrix density();
00211     int spin_polarized();
00212     int spin_unrestricted();
00213 
00214     int value_implemented() const;
00215 };
00216 
00217 }
00218 
00219 #endif
00220 
00221 // Local Variables:
00222 // mode: c++
00223 // c-file-style: "ETS"
00224 // End:

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