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sc::FinDispMolecularHessian Class Reference

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

#include <fdhess.h>

List of all members.

Public Member Functions

 FinDispMolecularHessian (const Ref< MolecularEnergy > &)
 FinDispMolecularHessian (const Ref< KeyVal > &)
 FinDispMolecularHessian (StateIn &)
void save_data_state (StateOut &)
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.


The documentation for this class was generated from the following file:
Generated at Fri Nov 26 23:50:59 2004 for MPQC 2.2.2 using the documentation package Doxygen 1.3.9.1.