deriv.h

//
// deriv.h
//
// Copyright (C) 1997 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_molecule_deriv_h
#define _chemistry_molecule_deriv_h
 
#include <iostream>
 
#include <chemistry/molecule/molecule.h>
#include <chemistry/molecule/coor.h>
 
namespace sc {
 
class MolecularEnergy;
 
 
class MolecularHessian: virtual public SavableState {
    static double desired_accuracy_default_;
    double desired_accuracy_;
    bool desired_accuracy_set_to_default_;
  protected:
    Ref<Molecule> mol_;
    RefSCDimension d3natom_;
    Ref<SCMatrixKit> matrixkit_;
  public:
    MolecularHessian();
    MolecularHessian(const Ref<KeyVal>&);
    MolecularHessian(StateIn&);
    ~MolecularHessian();
    void save_data_state(StateOut&);
 
    RefSCDimension d3natom();
    Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
 
    virtual RefSymmSCMatrix cartesian_hessian() = 0;
 
    virtual void set_energy(const Ref<MolecularEnergy> &energy);
    virtual MolecularEnergy* energy() const;
 
    static RefSCMatrix cartesian_to_symmetry(const Ref<Molecule> &m,
                                             Ref<PointGroup> pg = 0,
                                             Ref<SCMatrixKit> kit = 0);
 
    static void write_cartesian_hessian(const char *filename,
                                        const Ref<Molecule> &m,
                                        const RefSymmSCMatrix &hess);
 
    static void read_cartesian_hessian(const char *filename,
                                       const Ref<Molecule> &m,
                                       const RefSymmSCMatrix &hess);
 
    virtual void set_desired_accuracy(double acc);
    virtual double desired_accuracy() const;
    bool desired_accuracy_set_to_default() const { return desired_accuracy_set_to_default_; }
};
 
 
class ReadMolecularHessian: public MolecularHessian {
  protected:
    std::string filename_;
  public:
    ReadMolecularHessian(const Ref<KeyVal>&);
    ReadMolecularHessian(StateIn&);
    ~ReadMolecularHessian();
    void save_data_state(StateOut&);
 
    RefSymmSCMatrix cartesian_hessian();
};
 
class GuessMolecularHessian: public MolecularHessian {
  protected:
    Ref<MolecularCoor> coor_;
  public:
    GuessMolecularHessian(const Ref<KeyVal>&);
    GuessMolecularHessian(StateIn&);
    ~GuessMolecularHessian();
    void save_data_state(StateOut&);
 
    RefSymmSCMatrix cartesian_hessian();
};
 
class DiagMolecularHessian: public MolecularHessian {
  protected:
    double diag_;
  public:
    DiagMolecularHessian(const Ref<KeyVal>&);
    DiagMolecularHessian(StateIn&);
    ~DiagMolecularHessian();
    void save_data_state(StateOut&);
 
    RefSymmSCMatrix cartesian_hessian();
};
 
 
class MolecularGradient: virtual public SavableState {
    double desired_accuracy_;
  protected:
    Ref<Molecule> mol_;
    RefSCDimension d3natom_;
    Ref<SCMatrixKit> matrixkit_;
  public:
    MolecularGradient();
    MolecularGradient(const Ref<KeyVal>&);
    MolecularGradient(StateIn&);
    ~MolecularGradient();
    void save_data_state(StateOut&);
 
    RefSCDimension d3natom();
    Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
 
    virtual RefSCVector cartesian_gradient() = 0;
 
    virtual void set_energy(const Ref<MolecularEnergy> &energy);
    virtual MolecularEnergy* energy() const;
 
    static void write_cartesian_gradient(const char *filename,
                                         const Ref<Molecule> &m,
                                         const RefSCVector &grad);
 
    static void read_cartesian_gradient(const char *filename,
                                        const Ref<Molecule> &m,
                                        const RefSCVector &grad);
 
    virtual void set_desired_accuracy(double acc);
    virtual double desired_accuracy() const;
};
 
// end of addtogroup ChemistryMolecule
 
}
 
#endif
 
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// mode: c++
// c-file-style: "CLJ"
// End: