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

Constructor & Destructor Documentation

GroundStateCalculation() [1/3]

GroundStateCalculation::GroundStateCalculation ( World &  world )

inlineexplicit

GroundStateCalculation() [2/3]

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

inlineexplicit

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

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

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

get_occ()

Tensor<double> GroundStateCalculation::get_occ ( ) const

inline

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

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

molecule()

Molecule GroundStateCalculation::molecule ( ) const

inline

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

n_orbitals()

unsigned int GroundStateCalculation::n_orbitals ( ) const

inline

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

orbitals()

vector_real_function_3d& GroundStateCalculation::orbitals ( )

inline

print_params()

void GroundStateCalculation::print_params ( ) const

inline

References k, L, madness::print(), and xc.

read()

void GroundStateCalculation::read ( World &  world )

inline

References madness::WorldGopInterface::fence(), madness::World::gop, k, L, madness::print(), madness::World::rank(), madness::FunctionDefaults< NDIM >::set_k(), madness::truncate(), and xc.

Member Data Documentation

energies

Tensor<double> GroundStateCalculation::energies {}

private

Energy of ground state orbitals.

g_orbitals

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

private

The ground state orbitals.

inFile

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

private

Name of input archive to read in ground state.

k

int GroundStateCalculation::k {}

private

Order of polynomial used in ground state.

L

double GroundStateCalculation::L {}

private

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

localize_method

std::string GroundStateCalculation::localize_method {}

private

Name of xc functional used in ground state.

molecule_in

Molecule GroundStateCalculation::molecule_in {}

private

The molecule used in ground state calculation.

num_orbitals

unsigned int GroundStateCalculation::num_orbitals {}

private

Number of orbitals in ground state.

occ

Tensor<double> GroundStateCalculation::occ {}

private

Occupancy of ground state orbitals.

spinrestricted

bool GroundStateCalculation::spinrestricted {true}

private

shell

Indicates if ground state calc. was open or closed

xc

std::string GroundStateCalculation::xc {}

private

Name of xc functional used in ground state.

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

• ground_parameters.h