| sc::MolecularHessian(3) | MPQC | sc::MolecularHessian(3) |
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.
#include <hess.h>
Inherits sc::SavableState.
Inherited by sc::DiagMolecularHessian, sc::FinDispMolecularHessian, sc::GuessMolecularHessian, and sc::ReadMolecularHessian.
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 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.
Ref< Molecule > mol_
RefSCDimension d3natom_
Ref< SCMatrixKit > matrixkit_
MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.
The MolecularHessian KeyVal constructor is used to generate a MolecularHessian derivative object from the input. It reads the keywords below.
KeywordTypeDefaultDescription moleculeMoleculenoneThe Molecule object.
This returns a MolecularEnergy object, if used by this specialization. Otherwise null is returned.
Reimplemented in sc::FinDispMolecularHessian.
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.
Some MolecularHessian specializations require a molecular energy object. The default implementations of this ignores the argument.
Reimplemented in sc::FinDispMolecularHessian.
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| Sun Oct 4 2020 | Version 2.3.1 |