MPQC
2.3.1
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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: