#include <hess.h>
Inheritance diagram for sc::MolecularHessian:
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_ |
The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input.
It reads the keywords below.
Keyword | Type | Default | Description |
molecule | Molecule | none | The Molecule object. |
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.