#include <energy.h>
Inheritance diagram for sc::MolecularEnergy:
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_ |
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
coor
value_accuracy
gradient_accuracy
hessian_accuracy
hessian
guess_hessian
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
checkpoint
MolecularEnergy
support checkpointing. The default is false.
checkpoint_file
checkpoint_freq
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.
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::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::SCF, sc::UHF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, and sc::Wavefunction.
RefSymmSCMatrix sc::MolecularEnergy::hessian | ( | ) | [virtual] |
If a molecule hessian object is given, it will be used to provide a hessian.
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::SCF, sc::UnrestrictedSCF, sc::OneBodyWavefunction, and sc::Wavefunction.
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.