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_
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
- 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::FinDispMolecularHessian, sc::ReadMolecularHessian, sc::GuessMolecularHessian, and sc::DiagMolecularHessian.
- 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.
- 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.
- 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.
Author
- Generated automatically by Doxygen for MPQC from the source code.