MPQC
2.3.1
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The MolecularEnergy abstract class inherits from the Function class. More...
#include <energy.h>
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_ |
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.
The KeyVal constructor.
molecule
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
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::MBPT2, sc::MBPT2_R12, sc::SumMolecularEnergy, sc::HCoreWfn, sc::SCF, sc::PsiCCSD_T, sc::PsiCCSD, sc::Wavefunction, sc::HSOSSCF, sc::PsiSCF, sc::HSOSKS, sc::OneBodyWavefunction, sc::UKS, sc::CLSCF, sc::CLKS, sc::UnrestrictedSCF, sc::TaylorMolecularEnergy, sc::TCSCF, sc::ExtendedHuckelWfn, sc::OSSSCF, sc::PsiWavefunction, sc::UHF, sc::CLHF, sc::HSOSHF, sc::MP2BasisExtrap, sc::OSSHF, and sc::TCHF.
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::Wavefunction, sc::SCF, sc::OneBodyWavefunction, sc::HSOSSCF, sc::CLSCF, sc::UnrestrictedSCF, sc::TCSCF, and sc::OSSSCF.