madness::MolecularEnergy Class Reference

#include <SCF.h>

Inheritance diagram for madness::MolecularEnergy:

Collaboration diagram for madness::MolecularEnergy:

Public Member Functions
	MolecularEnergy (World &world, SCF &calc)
void	energy_and_gradient (const Molecule &molecule, double &energy, Tensor< double > &gradient)
madness::Tensor< double >	gradient (const Tensor< double > &x)
	Should return the derivative of the function.
std::string	name () const
void	output_calc_info_schema ()
bool	provides_gradient () const
	Override this to return true if the derivative is implemented.
bool	selftest ()
double	value (const Tensor< double > &x)
	Should return the value of the objective function.
Public Member Functions inherited from madness::OptimizationTargetInterface
virtual	~OptimizationTargetInterface ()
double	test_gradient (Tensor< double > &x, double value_precision, bool doprint=true)
	Numerical test of the derivative ... optionally prints to stdout, returns max abs error.
virtual void	value_and_gradient (const Tensor< double > &x, double &value, Tensor< double > &gradient)
	Reimplement if more efficient to evaluate both value and gradient in one call.

Private Attributes
SCF &	calc
double	coords_sum
World &	world

Constructor & Destructor Documentation

MolecularEnergy()

madness::MolecularEnergy::MolecularEnergy ( World &  world, SCF &  calc  )

inline

Member Function Documentation

energy_and_gradient()

void madness::MolecularEnergy::energy_and_gradient ( const Molecule &  molecule, double &  energy, Tensor< double > &  gradient  )

inline

References madness::SCF::amo, madness::SCF::aocc, madness::SCF::bmo, madness::SCF::bocc, calc, madness::SCF::current_energy, madness::SCF::derivatives(), energy, madness::Function< T, NDIM >::gaxpy(), gradient(), madness::SCF::make_density(), molecule, madness::SCF::param, madness::CalculationParameters::spin_restricted(), value(), and world.

gradient()

madness::Tensor< double > madness::MolecularEnergy::gradient ( const Tensor< double > &  x )

inlinevirtual

Should return the derivative of the function.

Reimplemented from madness::OptimizationTargetInterface.

References madness::SCF::amo, madness::SCF::aocc, madness::SCF::bmo, madness::SCF::bocc, calc, madness::SCF::derivatives(), madness::Function< T, NDIM >::gaxpy(), madness::SCF::make_density(), madness::SCF::param, madness::CalculationParameters::spin_restricted(), value(), and world.

Referenced by energy_and_gradient().

name()

std::string madness::MolecularEnergy::name ( ) const

inlinevirtual

Implements madness::QCPropertyInterface.

output_calc_info_schema()

void madness::MolecularEnergy::output_calc_info_schema ( )

inline

References madness::SCF::aeps, madness::SCF::beps, calc, madness::CalculationParameters::dconv(), madness::SCF::e_data, madness::CalculationParameters::econv(), madness::Molecule::GeometryParameters::eprec(), madness::Tensor< T >::flat(), madness::Molecule::get_all_coords(), madness::FunctionDefaults< NDIM >::get_k(), madness::FunctionDefaults< NDIM >::get_thresh(), madness::SCF::molecule, madness::Molecule::natom(), param, madness::SCF::param, madness::Molecule::parameters, InputParameters::prefix, madness::Molecule::to_json(), madness::scf_data::to_json(), madness::to_json(), and value().

Referenced by main().

provides_gradient()

bool madness::MolecularEnergy::provides_gradient ( ) const

inlinevirtual

Override this to return true if the derivative is implemented.

Reimplemented from madness::OptimizationTargetInterface.

selftest()

bool madness::MolecularEnergy::selftest ( )

inlinevirtual

Implements madness::QCPropertyInterface.

value()

double madness::MolecularEnergy::value ( const Tensor< double > &  x )

inlinevirtual

Should return the value of the objective function.

Implements madness::OptimizationTargetInterface.

References madness::SCF::amo, madness::SCF::ao, madness::CalculationParameters::aobasis(), madness::SCF::aobasis, madness::SCF::aocc, madness::SCF::bmo, madness::SCF::bocc, calc, coords_sum, madness::SCF::current_energy, madness::WorldGopInterface::fence(), madness::World::gop, madness::SCF::initial_guess(), madness::SCF::load_mos(), madness::SCF::make_nuclear_potential(), madness::SCF::molecule, madness::CalculationParameters::nalpha(), madness::Molecule::natom(), madness::CalculationParameters::nbeta(), madness::CalculationParameters::nmo_alpha(), madness::CalculationParameters::nmo_beta(), madness::CalculationParameters::no_compute(), madness::CalculationParameters::nv_factor(), madness::SCF::param, madness::SCF::pcm, madness::CalculationParameters::pcm_data(), madness::SCF::project(), madness::SCF::project_ao_basis(), madness::CalculationParameters::protocol(), madness::World::rank(), madness::SCF::reset_aobasis(), madness::Tensor< T >::reshape(), madness::CalculationParameters::restart(), madness::SCF::restart_aos(), madness::CalculationParameters::restartao(), madness::CalculationParameters::save(), madness::SCF::save_mos(), madness::Molecule::set_all_coords(), madness::SCF::set_protocol(), madness::QCCalculationParametersBase::set_user_defined_value(), madness::SCF::solve(), madness::CalculationParameters::spin_restricted(), madness::Tensor< T >::sumsq(), and world.

Referenced by energy_and_gradient(), gradient(), main(), output_calc_info_schema(), run_all_calculations(), test_read_restartaodata(), and test_read_restartdata().

Member Data Documentation

calc

SCF& madness::MolecularEnergy::calc

private

Referenced by energy_and_gradient(), gradient(), output_calc_info_schema(), and value().

coords_sum

double madness::MolecularEnergy::coords_sum

mutableprivate

Referenced by value().

world

World& madness::MolecularEnergy::world

private

Referenced by energy_and_gradient(), gradient(), and value().

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

• SCF.h