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
 
#include <vector>
#include <chemistry/qc/wfn/wfn.h>
#ifdef MPQC_NEW_FEATURES
#  include <util/misc/xml.h>
#endif
 
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();
 
    void set_desired_value_accuracy(double eps);
 
    // Following is a proposed interface to make the meaning of
    // the various transformation matrices less confusing.
//     /** These members give metrics and basis transformations
//         using the covariant/contravariant tensor notation. */
//     //@{
//     /** Returns the transformation matrix that converts
//         a contravariant SO tensor index to a contravariant
//         MO tensor index.
//      */
//     RefSCMatrix t_mo_so_I_J();
//     /** Returns the transformation matrix that converts a covariant SO
//         tensor index to a covariant MO tensor index.
//      */
//     RefSCMatrix t_mo_so_i_j();
//     /** Returns the transformation matrix that converts
//         a contravariant MO tensor index to a contravariant
//         SO tensor index.
//      */
//     RefSCMatrix t_mo_so_I_J();
//     /** Returns the transformation matrix that converts a covariant MO
//         tensor index to a covariant SO tensor index.
//      */
//     RefSCMatrix t_mo_so_i_j();
//     /** Returns the metric for converting a covariant SO index into
//         a contravariant one. */
//     RefSCMatrix g_so_I_j();
//     /** Returns the metric for converting a contravariant SO index into
//         a covariant one. */
//     RefSCMatrix g_so_i_J();
//     //@}
 
    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>& guess_wfn, int alp=1);
    virtual RefSCMatrix projected_eigenvectors(const Ref<OneBodyWavefunction>& guess_wfn,
                                               int alp=1);
    virtual RefSCMatrix hcore_guess();
    virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val);
 
    void symmetry_changed();
    
    double orbital(const SCVector3& r, int iorb);
 
    void orbitals(const std::vector<SCVector3> & r, std::vector<double>& values,
                  unsigned int first, unsigned int last,
                  bool energy_ordered = false);
 
    double orbital_density(const SCVector3& r, int iorb, double* orbval = 0);
 
    void print(std::ostream&o=ExEnv::out0()) const;
 
};
 
 
class HCoreWfn: public OneBodyWavefunction {
  private:
    int nirrep_;
    int *docc_;
    int *socc_;
    int total_charge_;
    int user_occ_;
 
    void fill_occ(const RefDiagSCMatrix &evals,
                  int nelectron, int *docc, int *socc);
 
    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();
    double magnetic_moment() const;
    int spin_unrestricted();
 
    int value_implemented() const;
};
 
// end of addtogroup ChemistryElectronicStructureOneBody
 
}
 
#endif
 
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// mode: c++
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// End: