hsosscf.h

//
// hsosscf.h --- definition of the high-spin open shell SCF class
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.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_scf_hsosscf_h
#define _chemistry_qc_scf_hsosscf_h
 
#include <chemistry/qc/scf/scf.h>
 
namespace sc {
 
// //////////////////////////////////////////////////////////////////////////
 
class HSOSSCF: public SCF {
  protected:
    Ref<PointGroup> most_recent_pg_;
    int user_occupations_;
    int tndocc_;
    int tnsocc_;
    int nirrep_;
    int *initial_ndocc_;
    int *initial_nsocc_;
    int *ndocc_;
    int *nsocc_;
 
    ResultRefSymmSCMatrix cl_fock_;
    ResultRefSymmSCMatrix op_fock_;
 
    // computes semicanonical orbitals. Uses fock() to get the fock matrix.
    // Should be overloaded if fock() does not return the correct matrix (e.g. HSOSKS)
    virtual void semicanonical();
    bool semicanonical_evaluated_;
    AccResultRefDiagSCMatrix alpha_semican_evals_;
    AccResultRefDiagSCMatrix beta_semican_evals_;
    AccResultRefSCMatrix alpha_semican_evecs_;
    AccResultRefSCMatrix beta_semican_evecs_;
 
  public:
    HSOSSCF(StateIn&);
    HSOSSCF(const Ref<KeyVal>&);
    ~HSOSSCF();
 
    void save_data_state(StateOut&);
 
    void print(std::ostream&o=ExEnv::out0()) const;
 
    double occupation(int irrep, int vectornum);
    double alpha_occupation(int irrep, int vectornum);
    double beta_occupation(int irrep, int vectornum);
 
    int n_fock_matrices() const;
    RefSymmSCMatrix fock(int i);
    RefSymmSCMatrix effective_fock();
 
    void symmetry_changed();
    
    double magnetic_moment() const;
    RefSymmSCMatrix density();
    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();
    
    RefSCMatrix alpha_semicanonical_eigenvectors();
    RefSCMatrix beta_semicanonical_eigenvectors();
    RefDiagSCMatrix alpha_semicanonical_eigenvalues();
    RefDiagSCMatrix beta_semicanonical_eigenvalues();
 
  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix cl_gmat_;
    RefSymmSCMatrix op_dens_;
    RefSymmSCMatrix op_dens_diff_;
    RefSymmSCMatrix op_gmat_;
 
    RefSymmSCMatrix cl_hcore_;
 
    void set_occupations(const RefDiagSCMatrix& evals);
    virtual void set_occupations(const RefDiagSCMatrix& evals, bool can_change_multiplicity);    
 
    // scf things
    void init_vector();
    void done_vector();
    void reset_density();
    double new_density();
    double scf_energy();
 
    Ref<SCExtrapData> extrap_data();
    
    // gradient things
    void init_gradient();
    void done_gradient();
 
    RefSymmSCMatrix lagrangian();
    RefSymmSCMatrix gradient_density();
 
    // hessian things
    void init_hessian();
    void done_hessian();
 
    // The Hartree-Fock derivatives
    void two_body_deriv_hf(double*grad,double exchange_fraction);
};
 
}
 
#endif
 
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: