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obwfn.h // // obwfn.h // // Copyright (C) 1996 Limit Point Systems, Inc. // // Author: Curtis Janssen <cljanss@limitpt.com> // Maintainer: LPS // // This file is part of the SC Toolkit. // // The SC Toolkit is free software; you can redistribute it and/or modify // it under the terms of the GNU Library General Public License as published by // the Free Software Foundation; either version 2, or (at your option) // any later version. // // The SC Toolkit is distributed in the hope that it will be useful, // but WITHOUT ANY WARRANTY; without even the implied warranty of // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the // GNU Library General Public License for more details. // // You should have received a copy of the GNU Library General Public License // along with the SC Toolkit; see the file COPYING.LIB. If not, write to // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. // // The U.S. Government is granted a limited license as per AL 91-7. // #ifndef _chemistry_qc_wfn_obwfn_h #define _chemistry_qc_wfn_obwfn_h #ifdef __GNUC__ #pragma interface #endif #include <chemistry/qc/wfn/wfn.h> namespace sc { class OneBodyWavefunction: public Wavefunction { protected: ResultRefSymmSCMatrix density_; AccResultRefSCMatrix oso_eigenvectors_; AccResultRefDiagSCMatrix eigenvalues_; int nirrep_; int *nvecperirrep_; double *occupations_; double *alpha_occupations_; double *beta_occupations_; void init_sym_info(); // oldocc is converted to newocc using the correlation // table between initial_pg_ and the current point group // returns 1 if successful and 0 otherwise. newocc is // delete[]'ed and new'ed. int form_occupations(int *&newocc, const int *oldocc); public: OneBodyWavefunction(StateIn&); OneBodyWavefunction(const Ref<KeyVal>&); ~OneBodyWavefunction(); void save_data_state(StateOut&); int nelectron(); RefSCMatrix so_to_mo(); RefSCMatrix orthog_so_to_mo(); RefSCMatrix mo_to_so(); RefSCMatrix mo_to_orthog_so(); RefSCMatrix eigenvectors(); virtual RefSCMatrix oso_eigenvectors() = 0; virtual RefDiagSCMatrix eigenvalues() = 0; virtual double occupation(int irrep, int vectornum) = 0; double occupation(int vectornum); virtual int spin_unrestricted() = 0; virtual double alpha_occupation(int irrep, int vectornum); virtual double beta_occupation(int irrep, int vectornum); double alpha_occupation(int vectornum); double beta_occupation(int vectornum); // Return alpha and beta electron densities virtual RefSCMatrix oso_alpha_eigenvectors(); virtual RefSCMatrix oso_beta_eigenvectors(); virtual RefSCMatrix alpha_eigenvectors(); virtual RefSCMatrix beta_eigenvectors(); virtual RefDiagSCMatrix alpha_eigenvalues(); virtual RefDiagSCMatrix beta_eigenvalues(); virtual RefDiagSCMatrix projected_eigenvalues(const Ref<OneBodyWavefunction>&, int alp=1); virtual RefSCMatrix projected_eigenvectors(const Ref<OneBodyWavefunction>&, int alp=1); virtual RefSCMatrix hcore_guess(); virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val); void symmetry_changed(); double orbital(const SCVector3& r, int iorb); double orbital_density(const SCVector3& r, int iorb, double* orbval = 0); void print(std::ostream&o=ExEnv::out0()) const; }; // This is useful as an initial guess for other one body wavefunctions class HCoreWfn: public OneBodyWavefunction { private: int nirrep_; int *docc_; int *socc_; int total_charge_; int user_occ_; void fill_occ(const RefDiagSCMatrix &evals, int ndocc, int *docc, int nsocc = 0, int *socc = 0); void compute(); public: HCoreWfn(StateIn&); HCoreWfn(const Ref<KeyVal>&); ~HCoreWfn(); void save_data_state(StateOut&); double occupation(int irrep, int vectornum); RefSCMatrix oso_eigenvectors(); RefDiagSCMatrix eigenvalues(); RefSymmSCMatrix density(); int spin_polarized(); int spin_unrestricted(); int value_implemented() const; }; } #endif // Local Variables: // mode: c++ // c-file-style: "ETS" // End: