MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates. More...
#include <hess.h>
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
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. |
Member Function Documentation
| static RefSCMatrix sc::MolecularHessian::cartesian_to_symmetry | ( | const Ref< Molecule > & | m, |
| Ref< PointGroup > | pg = 0, |
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| Ref< SCMatrixKit > | kit = 0 |
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| ) | [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::FinDispMolecularHessian, 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.
The documentation for this class was generated from the following file: