GroundStateCalculation Class Reference

#include <ground_parameters.h>

Collaboration diagram for GroundStateCalculation:

Public Member Functions
	GroundStateCalculation (const GroundStateCalculation &other)=default
	GroundStateCalculation (World &world)
	GroundStateCalculation (World &world, const std::string &input_file)
std::string	get_archive () const
Tensor< double >	get_energies () const
int	get_k () const
double	get_L () const
std::string	get_localize_method () const
Tensor< double >	get_occ () const
std::string	get_xc () const
bool	is_spinrestricted () const
Molecule	molecule () const
unsigned int	n_orbitals () const
vector_real_function_3d &	orbitals ()
void	print_params () const
void	read (World &world)

Private Attributes
double	converged_for_thresh {}
	Convergence threshold used in ground state calculation.
Tensor< double >	energies {}
	Energy of ground state orbitals.
std::vector< real_function_3d >	g_orbitals {}
	The ground state orbitals.
std::string	inFile {"../moldft.restartdata"}
	Name of input archive to read in ground state.
int	k {}
	Order of polynomial used in ground state.
double	L {}
	Box size of ground state - response calcluation is in same box.
std::string	localize_method {}
	Name of localization method used in ground state.
Molecule	molecule_in {}
	The molecule used in ground state calculation.
unsigned int	num_orbitals {}
	Number of orbitals in ground state.
Tensor< double >	occ {}
	Occupancy of ground state orbitals.
bool	spinrestricted {true}
	Indicates if ground state calc. was open or closed shell.
std::string	xc {}
	Name of xc functional used in ground state.

Constructor & Destructor Documentation

GroundStateCalculation() [1/3]

GroundStateCalculation::GroundStateCalculation ( World &  world )

inlineexplicit

References read().

GroundStateCalculation() [2/3]

GroundStateCalculation::GroundStateCalculation ( World &  world, const std::string &  input_file  )

inlineexplicit

References read().

GroundStateCalculation() [3/3]

GroundStateCalculation::GroundStateCalculation ( const GroundStateCalculation &  other )

default

Member Function Documentation

get_archive()

std::string GroundStateCalculation::get_archive ( ) const

inline

References xc.

get_energies()

Tensor< double > GroundStateCalculation::get_energies ( ) const

inline

References energies.

get_k()

int GroundStateCalculation::get_k ( ) const

inline

References k.

get_L()

double GroundStateCalculation::get_L ( ) const

inline

References L.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

get_localize_method()

std::string GroundStateCalculation::get_localize_method ( ) const

inline

References localize_method.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

get_occ()

Tensor< double > GroundStateCalculation::get_occ ( ) const

inline

References occ.

get_xc()

std::string GroundStateCalculation::get_xc ( ) const

inline

References xc.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

is_spinrestricted()

bool GroundStateCalculation::is_spinrestricted ( ) const

inline

References spinrestricted.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

molecule()

Molecule GroundStateCalculation::molecule ( ) const

inline

References molecule_in.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

n_orbitals()

unsigned int GroundStateCalculation::n_orbitals ( ) const

inline

References num_orbitals.

Referenced by madness::ResponseParameters::set_ground_state_calculation_data().

orbitals()

vector_real_function_3d & GroundStateCalculation::orbitals ( )

inline

References g_orbitals.

print_params()

void GroundStateCalculation::print_params ( ) const

inline

References energies, inFile, k, L, localize_method, num_orbitals, madness::print(), spinrestricted, and xc.

read()

void GroundStateCalculation::read ( World &  world )

inline

References converged_for_thresh, energies, madness::WorldGopInterface::fence(), g_orbitals, madness::World::gop, inFile, k, L, localize_method, molecule_in, num_orbitals, occ, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_k(), spinrestricted, madness::truncate(), and xc.

Referenced by GroundStateCalculation(), and GroundStateCalculation().

Member Data Documentation

converged_for_thresh

double GroundStateCalculation::converged_for_thresh {}

private

Convergence threshold used in ground state calculation.

Referenced by read().

energies

Tensor<double> GroundStateCalculation::energies {}

private

Energy of ground state orbitals.

Referenced by get_energies(), print_params(), and read().

g_orbitals

std::vector<real_function_3d> GroundStateCalculation::g_orbitals {}

private

The ground state orbitals.

Referenced by orbitals(), and read().

inFile

std::string GroundStateCalculation::inFile {"../moldft.restartdata"}

private

Name of input archive to read in ground state.

Referenced by print_params(), and read().

k

int GroundStateCalculation::k {}

private

Order of polynomial used in ground state.

Referenced by get_k(), print_params(), and read().

L

double GroundStateCalculation::L {}

private

Box size of ground state - response calcluation is in same box.

Referenced by get_L(), print_params(), and read().

localize_method

std::string GroundStateCalculation::localize_method {}

private

Name of localization method used in ground state.

Referenced by get_localize_method(), print_params(), and read().

molecule_in

Molecule GroundStateCalculation::molecule_in {}

private

The molecule used in ground state calculation.

Referenced by molecule(), and read().

num_orbitals

unsigned int GroundStateCalculation::num_orbitals {}

private

Number of orbitals in ground state.

Referenced by n_orbitals(), print_params(), and read().

occ

Tensor<double> GroundStateCalculation::occ {}

private

Occupancy of ground state orbitals.

Referenced by get_occ(), and read().

spinrestricted

bool GroundStateCalculation::spinrestricted {true}

private

Indicates if ground state calc. was open or closed shell.

Referenced by is_spinrestricted(), print_params(), and read().

xc

std::string GroundStateCalculation::xc {}

private

Name of xc functional used in ground state.

Referenced by get_archive(), get_xc(), print_params(), and read().

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

• ground_parameters.h