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fdhess.h // // fdhess.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_fdhess_h #define _chemistry_molecule_fdhess_h #ifdef __GNUC__ #pragma interface #endif #include <iostream> #include <chemistry/molecule/hess.h> #include <chemistry/molecule/energy.h> namespace sc { class FinDispMolecularHessian: public MolecularHessian { protected: Ref<MolecularEnergy> mole_; // In case molecule must be given in lower symmetry, its actual // symmetry and the symmetry used to compute displacements is this Ref<PointGroup> displacement_point_group_; // The molecule's original point group for restoration at the end. Ref<PointGroup> original_point_group_; // The molecule's original geometry for restoration at the end and //computing displacements. RefSCVector original_geometry_; // the cartesian displacement size in bohr double disp_; // the accuracy for gradient calculations double accuracy_; // the number of completed displacements int ndisp_; // the number of irreps in the displacement point group int nirrep_; // whether or not to attempt a restart int restart_; // the name of the restart file char *restart_file_; // whether or not to checkpoint int checkpoint_; // the name of the checkpoint file char *checkpoint_file_; // only do the totally symmetric displacements int only_totally_symmetric_; // eliminate the cubic terms by doing an extra displacement for //each of the totally symmetry coordinates int eliminate_cubic_terms_; // use the gradient at the initial geometry to remove first order terms // (important if not at equilibrium geometry) int do_null_displacement_; // print flag int debug_; // a basis for the symmetrized cartesian coordinates RefSCMatrix symbasis_; // the gradients at each of the displacements RefSCVector *gradients_; void get_disp(int disp, int &irrep, int &index, double &coef); void do_hess_for_irrep(int irrep, const RefSymmSCMatrix &dhessian, const RefSymmSCMatrix &xhessian); void init(); void restart(); public: FinDispMolecularHessian(const Ref<MolecularEnergy>&); FinDispMolecularHessian(const Ref<KeyVal>&); FinDispMolecularHessian(StateIn&); ~FinDispMolecularHessian(); void save_data_state(StateOut&); RefSymmSCMatrix compute_hessian_from_gradients(); int ndisplace() const; int ndisplacements_done() const { return ndisp_; } RefSCMatrix displacements(int irrep) const; void displace(int disp); void original_geometry(); void set_gradient(int disp, const RefSCVector &grad); void checkpoint_displacements(StateOut&); void restore_displacements(StateIn&); RefSymmSCMatrix cartesian_hessian(); void set_checkpoint(int c) { checkpoint_ = c; } int checkpoint() const { return checkpoint_; } void set_energy(const Ref<MolecularEnergy> &energy); MolecularEnergy* energy() const; Ref<SCMatrixKit> matrixkit() const { return mole_->matrixkit(); } RefSCDimension d3natom() const { return mole_->moldim(); } }; } #endif // Local Variables: // mode: c++ // c-file-style: "CLJ" // End: