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Man Pages


Manual Reference Pages  -  SC_MOLECULARHESSIAN (3)

NAME

sc::MolecularHessian - MolecularHessian is an abstract class that computes a molecule’s second derivatives of the energy with respect to changes in the nuclear coordinates.

CONTENTS

Synopsis

SYNOPSIS

#include <hess.h>

Inherits sc::SavableState.

Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

    Public Member Functions

    MolecularHessian (const Ref< KeyVal > &)
The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input.     MolecularHessian (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.     RefSCDimension d3natom ()    
Ref< SCMatrixKit > matrixkit () const    
virtual RefSymmSCMatrix cartesian_hessian ()=0
Return the cartesian hessian.     virtual void set_energy (const Ref< MolecularEnergy > &energy)
Some MolecularHessian specializations require a molecular energy object.     virtual MolecularEnergy * energy () const
This returns a MolecularEnergy object, if used by this specialization.

    Static Public Member Functions

    static RefSCMatrix cartesian_to_symmetry (const Ref< Molecule > &m, Ref< PointGroup > pg=0, Ref< SCMatrixKit > kit=0)
Find transformation matrix from cartesian to symmetry coordinates.     static void write_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Write the hessian in a simple text format.     static void read_cartesian_hessian (const char *filename, const Ref< Molecule > &m, const RefSymmSCMatrix &hess)
Read the hessian from a simple text format.

    Protected Attributes

    Ref< Molecule > mol_    
RefSCDimension d3natom_    
Ref< SCMatrixKit > matrixkit_

    Additional Inherited Members

Detailed Description

MolecularHessian is an abstract class that computes a molecule’s second derivatives of the energy with respect to changes in the nuclear coordinates.

Constructor & Destructor Documentation

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

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

KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.

Member Function Documentation

static RefSCMatrix sc::MolecularHessian::cartesian_to_symmetry (const Ref< Molecule > & m, Ref< PointGroup > pg = 0, Ref< SCMatrixKit > kit = 0) [static]

Find transformation matrix from cartesian to symmetry coordinates.

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

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

Reimplemented in sc::FinDispMolecularHessian.

void sc::MolecularHessian::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.

Reimplemented in sc::DiagMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian.

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

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

Reimplemented in sc::FinDispMolecularHessian.

Author

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Version 2.3.1 SC::MOLECULARHESSIAN (3) Sun Apr 3 2016

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