tcscf.h

//
// tcscf.h --- definition of the two-configuration 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_tcscf_h
#define _chemistry_qc_scf_tcscf_h
 
#include <chemistry/qc/scf/scf.h>
 
namespace sc {
 
// //////////////////////////////////////////////////////////////////////////
 
class TCSCF: public SCF {
 protected:
    int user_occupations_;
    int tndocc_;
    int nirrep_;
    int *ndocc_;
    int osa_;
    int osb_;
 
    double occa_;
    double occb_;
 
    double ci1_;
    double ci2_;
 
    ResultRefSymmSCMatrix focka_;
    ResultRefSymmSCMatrix fockb_;
    ResultRefSymmSCMatrix ka_;
    ResultRefSymmSCMatrix kb_;
    
  public:
    TCSCF(StateIn&);
    TCSCF(const Ref<KeyVal>&);
    ~TCSCF();
 
    void save_data_state(StateOut&);
 
    void print(std::ostream&o=ExEnv::out0()) const;
 
    double occupation(int ir, int vectornum);
    double alpha_occupation(int irrep, int vectornum);
    double beta_occupation(int irrep, int vectornum);
 
    int n_fock_matrices() const;
    RefSymmSCMatrix fock(int);
    RefSymmSCMatrix effective_fock();
    RefSymmSCMatrix density();
    RefSymmSCMatrix alpha_density();
    RefSymmSCMatrix beta_density();
 
    void symmetry_changed();
    
    double magnetic_moment() const;
 
  protected:
    // these are temporary data, so they should not be checkpointed
    RefSymmSCMatrix cl_dens_;
    RefSymmSCMatrix cl_dens_diff_;
    RefSymmSCMatrix op_densa_;
    RefSymmSCMatrix op_densa_diff_;
    RefSymmSCMatrix op_densb_;
    RefSymmSCMatrix op_densb_diff_;
 
    RefSymmSCMatrix ao_gmata_;
    RefSymmSCMatrix ao_gmatb_;
    RefSymmSCMatrix ao_ka_;
    RefSymmSCMatrix ao_kb_;
    
    RefSymmSCMatrix cl_hcore_;
    
    void set_occupations(const RefDiagSCMatrix& evals);
 
    // 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();
};
 
}
 
#endif
 
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