sc::MolecularHessian(3) MPQC 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.
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
Generated automatically by Doxygen for MPQC from the source code.
Version 2.3.1 Fri Feb 19 2016 sc::MolecularHessian(3)
