SYNOPSIS

#include <fdhess.h>

Inherits sc::MolecularHessian.

Public Member Functions

FinDispMolecularHessian (const Ref< MolecularEnergy > &)

FinDispMolecularHessian (const Ref< KeyVal > &)
The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object from the input.
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)
Some MolecularHessian specializations require a molecular energy object.
MolecularEnergy * energy () const
This returns a MolecularEnergy object, if used by this specialization.
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.

This will use the minimum number of displacements, each in the highest possible point group.

Constructor & Destructor Documentation

sc::FinDispMolecularHessian::FinDispMolecularHessian (const Ref< KeyVal > &)

The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object from the input. It reads the keywords below.

KeywordTypeDefaultDescription

energyMolecularEnergynoneThis gives an object which will be used to compute the gradients needed to form the hessian. If this is not specified, the object using FinDispMolecularHessian will, in some cases, fill it in appropriately. However, even in these cases, it may be desirable to specify this keyword. For example, this could be used in an optimization to compute frequencies using a lower level of theory.

debugbooleanfalseIf true, print out debugging information.

point_groupPointGroupnoneThe point group to use for generating the displacements.

restartbooleantrueIf true, and a checkpoint file exists, restart from that file.

restart_filestring basename.ckpt.hessThe name of the file where checkpoint information is written to or read from.

checkpointbooleantrueIf true, checkpoint intermediate data.

only_totally_symmetricbooleanfalse If true, only follow totally symmetric displacments. The hessian will not be complete, but it has enough information to use it in a geometry optimization.

eliminate_cubic_termsbooleantrueIf true, then cubic terms will be eliminated. This requires that two displacements are done for each totally symmetric coordinate, rather than one. Setting this to false will reduce the accuracy, but the results will still probably be accurate enough for a geometry optimization.

do_null_displacementbooleantrueRun the calculation at the given geometry as well.

displacementdouble1.0e-2The size of the displacement in Bohr.

gradient_accuracydoubledisplacement / 1000The accuracy to which the gradients will be computed.

Member Function Documentation

RefSymmSCMatrix sc::FinDispMolecularHessian::cartesian_hessian () [virtual]

This returns the cartesian hessian. If it has not yet been computed, it will be computed by finite displacements.

Implements sc::MolecularHessian.

RefSymmSCMatrix sc::FinDispMolecularHessian::compute_hessian_from_gradients ()

These members are used to compute a cartesian hessian from gradients at finite displacements.

MolecularEnergy* sc::FinDispMolecularHessian::energy () const [virtual]

This returns a MolecularEnergy object, if used by this specialization. Otherwise null is returned.

Reimplemented from sc::MolecularHessian.

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::MolecularHessian.

void sc::FinDispMolecularHessian::set_energy (const Ref< MolecularEnergy > & energy) [virtual]

Some MolecularHessian specializations require a molecular energy object. The default implementations of this ignores the argument.

Reimplemented from sc::MolecularHessian.

Author

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