man sc_FinDispMolecularHessian (Fonctions bibliothèques) - Computes the molecular hessian by finite displacements of gradients.

NAME

sc::FinDispMolecularHessian - Computes the molecular hessian by finite displacements of gradients.

SYNOPSIS



#include <fdhess.h>

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)

MolecularEnergy * energy () const

Ref< SCMatrixKit > matrixkit () 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< MolecularEnergy > mole_

Ref< PointGroup > displacement_point_group_

Ref< PointGroup > original_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_

RefSCVector * gradients_

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.

Author

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