# MPQC::Chemistry_QC_Model_impl Class Reference

Chemistry_QC_Model_impl implements a component interface for quanutm chemistry models. More...

`#include <MPQC_Chemistry_QC_Model_Impl.hh>`

List of all members.

## Public Member Functions

| Chemistry_QC_Model_impl (struct MPQC_Chemistry_QC_Model__object *s)
void | _ctor ()
void | _dtor ()
void | initialize_parsedkeyval (const::std::string &keyword, const::std::string &input) throw ()
| user defined non-static method.
void | initialize_parsedkeyval_file (const::std::string &keyword, const::std::string &filename) throw ()
| user defined non-static method.
void | initialize_aggregatekeyval (const::std::string &keyword, const::std::string &input, void *describedclass) throw ()
| user defined non-static method.
void | initialize_pointer (void *ptr) throw ()
| user defined non-static method.
void | set_molecule (::Chemistry::Molecule molecule) throw ()
| Set the molecule.
::Chemistry::Molecule | get_molecule () throw ()
| Returns the molecule.
double | get_energy () throw ( ::sidl::BaseException )
| user defined non-static method.
void | set_energy_accuracy (double acc) throw ()
| Sets the accuracy for subsequent energy calculations.
double | get_energy_accuracy () throw ()
| Returns the accuracy to which the energy is already computed.
void | set_do_energy (bool doit) throw ()
| This allows a programmer to request that if any result is computed, then the energy is computed too.
::sidl::array< double > | get_gradient () throw ( ::sidl::BaseException )
| Returns the Cartesian gradient.
void | set_gradient_accuracy (double acc) throw ()
| Sets the accuracy for subsequent gradient calculations.
double | get_gradient_accuracy () throw ()
| Returns the accuracy to which the gradient is already computed.
::sidl::array< double > | get_hessian () throw ( ::sidl::BaseException )
| Returns the Cartesian Hessian.
void | set_hessian_accuracy (double acc) throw ()
| Sets the accuracy for subsequent Hessian calculations.
double | get_hessian_accuracy () throw ()
| Returns the accuracy to which the Hessian is already computed.
::sidl::array< double > | get_guess_hessian () throw ( ::sidl::BaseException )
| Returns a Cartesian guess Hessian.
void | set_guess_hessian_accuracy (double acc) throw ()
| Sets the accuracy for subsequent guess Hessian calculations.
double | get_guess_hessian_accuracy () throw ()
| Returns the accuracy to which the guess Hessian is already computed.
int32_t | finalize () throw ()
| This can be called when this Model object is no longer needed.

## Static Public Member Functions

static void | _load ()

## Detailed Description

Chemistry_QC_Model_impl implements a component interface for quanutm chemistry models.

This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.

## Member Function Documentation

void MPQC::Chemistry_QC_Model_impl::set_molecule | ( | ::Chemistry::Molecule | molecule | ) | throw ()

Set the molecule.

Parameters:

  | molecule | The new molecule.

::Chemistry::Molecule MPQC::Chemistry_QC_Model_impl::get_molecule | ( |  | ) | throw ()

Returns the molecule.

Returns:
  The Molecule object.

void MPQC::Chemistry_QC_Model_impl::set_energy_accuracy | ( | double | acc | ) | throw ()

Sets the accuracy for subsequent energy calculations.

Parameters:

  | acc | The new accuracy.

double MPQC::Chemistry_QC_Model_impl::get_energy_accuracy | ( |  | ) | throw ()

Returns the accuracy to which the energy is already computed.

The result is undefined if the energy has not already been computed.

Returns:
  The energy accuracy.

void MPQC::Chemistry_QC_Model_impl::set_do_energy | ( | bool | doit | ) | throw ()

This allows a programmer to request that if any result is computed, then the energy is computed too.

This allows, say, for a request for a gradient to cause the energy to be computed. This computed energy is cached and returned when the get_energy() member is called.

Parameters:

  | doit | Whether or not to compute the energy.

void MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy | ( | double | acc | ) | throw ()

Sets the accuracy for subsequent gradient calculations.

Parameters:

  | acc | The new accuracy for gradients.

double MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy | ( |  | ) | throw ()

Returns the accuracy to which the gradient is already computed.

The result is undefined if the gradient has not already been computed.

Returns:
  The current gradient accuracy.

::sidl::array<double> MPQC::Chemistry_QC_Model_impl::get_hessian | ( |  | ) | throw ( ::sidl::BaseException )

Returns the Cartesian Hessian.

Returns:
  The Hessian.

void MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy | ( | double | acc | ) | throw ()

Sets the accuracy for subsequent Hessian calculations.

Parameters:

  | acc | The new accuracy for Hessians.

double MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy | ( |  | ) | throw ()

Returns the accuracy to which the Hessian is already computed.

The result is undefined if the Hessian has not already been computed.

void MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy | ( | double | acc | ) | throw ()

Sets the accuracy for subsequent guess Hessian calculations.

Parameters:

  | acc | The new accuracy for guess Hessians.

double MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy | ( |  | ) | throw ()

Returns the accuracy to which the guess Hessian is already computed.

The result is undefined if the guess Hessian has not already been computed.

Returns:
  The guess hessian accuracy.

int32_t MPQC::Chemistry_QC_Model_impl::finalize | ( |  | ) | throw ()

This can be called when this Model object is no longer needed.

No other members may be called after finalize.

The documentation for this class was generated from the following file:

- MPQC_Chemistry_QC_Model_Impl.hh