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sc::FinDispMolecularHessian Class Reference

Computes the molecular hessian by finite displacements of gradients. More...

#include <fdhess.h>

Inheritance diagram for sc::FinDispMolecularHessian:

sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

Public Member Functions

 FinDispMolecularHessian (const Ref< MolecularEnergy > &)
 FinDispMolecularHessian (const Ref< KeyVal > &)
 FinDispMolecularHessian (StateIn &)
void save_data_state (StateOut &)
 Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

RefSymmSCMatrix compute_hessian_from_gradients ()
 These members are used to compute a cartesian hessian from gradients at finite displacements.

int ndisplace () const
int ndisplacements_done () const
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 ()
 This returns the cartesian hessian.

void set_checkpoint (int c)
 Set checkpoint option.

int checkpoint () const
 Return the current value of the checkpoint option.

void set_energy (const Ref< MolecularEnergy > &energy)
MolecularEnergyenergy () const
Ref< SCMatrixKitmatrixkit () const
RefSCDimension d3natom () const

Protected Member Functions

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 ()

Protected Attributes

Ref< MolecularEnergymole_
Ref< PointGroupdisplacement_point_group_
Ref< PointGrouporiginal_point_group_
RefSCVector original_geometry_
double disp_
double accuracy_
int ndisp_
int nirrep_
int restart_
char * restart_file_
int checkpoint_
char * checkpoint_file_
int only_totally_symmetric_
int eliminate_cubic_terms_
int do_null_displacement_
int debug_
RefSCMatrix symbasis_
RefSCVectorgradients_

Detailed Description

Computes the molecular hessian by finite displacements of gradients.


Member Function Documentation

RefSymmSCMatrix sc::FinDispMolecularHessian::cartesian_hessian  ) 
 

This returns the cartesian hessian.

If it has not yet been computed, it will be computed by finite displacements.

void sc::FinDispMolecularHessian::save_data_state StateOut  )  [virtual]
 

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.


The documentation for this class was generated from the following file:
Generated at Sat Nov 1 15:16:57 2003 for MPQC 2.1.5 using the documentation package Doxygen 1.3.2.