SYNOPSIS

#include <energy.h>

Inherits sc::Function.

Inherited by sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, and sc::Wavefunction.

Public Member Functions

MolecularEnergy (const MolecularEnergy &)

MolecularEnergy (const Ref< KeyVal > &)
The KeyVal constructor.
MolecularEnergy (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.
void set_checkpoint ()
Set up checkpointing.
void set_checkpoint_file (const char *)

void set_checkpoint_freq (int freq)

bool if_to_checkpoint () const
Check if need to checkpoint.
const char * checkpoint_file () const

int checkpoint_freq () const

MolecularEnergy & operator= (const MolecularEnergy &)

virtual double energy ()
A wrapper around value();.
virtual Ref< Molecule > molecule () const

virtual RefSCDimension moldim () const

void guess_hessian (RefSymmSCMatrix &)
Compute a quick, approximate hessian.
RefSymmSCMatrix inverse_hessian (RefSymmSCMatrix &)

RefSymmSCMatrix hessian ()
If a molecule hessian object is given, it will be used to provide a hessian.
int hessian_implemented () const

void set_x (const RefSCVector &)
Set and retrieve the coordinate values.
RefSCVector get_cartesian_x ()
Return the cartesian coordinates.
RefSCVector get_cartesian_gradient ()
Return the cartesian gradient.
RefSymmSCMatrix get_cartesian_hessian ()
Return the cartesian hessian.
Ref< MolecularCoor > molecularcoor ()

virtual void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Ref< NonlinearTransform > change_coordinates ()
An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system.
void print_natom_3 (const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
Nicely print n x 3 data that are stored in a vector.
void print_natom_3 (double **, const char *t=0, std::ostream &o=ExEnv::out0()) const

void print_natom_3 (double *, const char *t=0, std::ostream &o=ExEnv::out0()) const

virtual void print (std::ostream &=ExEnv::out0()) const
Print information about the object.

Protected Member Functions

void failure (const char *)

virtual void set_energy (double)
This is just a wrapper around set_value().
virtual void set_gradient (RefSCVector &)
These are passed gradients and hessian in cartesian coordinates.
virtual void set_hessian (RefSymmSCMatrix &)

void x_to_molecule ()

void molecule_to_x ()

Protected Attributes

Ref< PointGroup > initial_pg_

int print_molecule_when_changed_

Detailed Description

The MolecularEnergy abstract class inherits from the Function class.

It computes the energy of the molecule as a function of the geometry. The coordinate system used can be either internal or cartesian.

Constructor & Destructor Documentation

sc::MolecularEnergy::MolecularEnergy (const Ref< KeyVal > &)

The KeyVal constructor. .IP "molecule" 1c A Molecule object. There is no default.

coor

A MolecularCoor object that describes the coordinates. If this is not given cartesian coordinates will be used. For convenience, two keywords needed by the MolecularCoor object are automatically provided: natom3 and matrixkit.

value_accuracy

Sets the accuracy to which values are computed. The default is 1.0e-6 atomic units.

gradient_accuracy

Sets the accuracy to which gradients are computed. The default is 1.0e-6 atomic units.

hessian_accuracy

Sets the accuracy to which hessians are computed. The default is 1.0e-4 atomic units.

hessian

Specifies a MolecularHessian object that is used to compute the hessian. If this MolecularEnergy specialization does not provide a hessian of its own, and a hessian is needed, then this keyword must be specified.

guess_hessian

Specifies a MolecularHessian object that is used to compute a guess hessian. Guess hessians are used to improve the rate of convergence of optimizations. If this keyword is not specified, and a MolecularCoor object is given by coor, then the guess hessian is obtained from the MolecularCoor object. If neither this nor coor are given, then Function::guess_hessian is used, which returns a unit matrix.

print_molecule_when_changed

If true, then whenever the molecule's coordinates are updated they will be printed. The default is true.

checkpoint

If true, then this object will be checkpointed during its evaluation. Not all implementations of MolecularEnergy support checkpointing. The default is false.

checkpoint_file

Specifies the name of the file into which this object will be checkpointed. Default is '<inpubasename>.ckpt', where '<inputbasename>' is the name of the input file without '.in'.

checkpoint_freq

Specifies how often this object to be checkpointed. Only matters for objects which are computed iteratively. Default is 1.

Member Function Documentation

Ref<NonlinearTransform> sc::MolecularEnergy::change_coordinates () [virtual]

An optimizer can call change coordinates periodically to give the function an opportunity to change its coordinate system. A return value of 0 means the coordinates were not changed. Otherwise, a transform object to the new coordinate system is return. The function object applies the transform to any objects it contains. This will obsolete the function data.

Reimplemented from sc::Function.

RefSymmSCMatrix sc::MolecularEnergy::hessian () [virtual]

If a molecule hessian object is given, it will be used to provide a hessian.

Reimplemented from sc::Function.

void sc::MolecularEnergy::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::Function.

Reimplemented in sc::SumMolecularEnergy, sc::TaylorMolecularEnergy, sc::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MP2BasisExtrap, sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::OSSHF, sc::OSSSCF, sc::SCF, sc::TCHF, sc::TCSCF, sc::UHF, sc::UnrestrictedSCF, sc::ExtendedHuckelWfn, sc::OneBodyWavefunction, sc::HCoreWfn, and sc::Wavefunction.

virtual void sc::MolecularEnergy::set_gradient (RefSCVector &) [protected, virtual]

These are passed gradients and hessian in cartesian coordinates. The gradient and hessian in internal coordinates are computed.

Reimplemented from sc::Function.

virtual void sc::MolecularEnergy::symmetry_changed () [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.

Reimplemented in sc::MBPT2, sc::CLSCF, sc::HSOSSCF, sc::OSSSCF, sc::SCF, sc::TCSCF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, and sc::Wavefunction.

Author

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