q3::UltrasoftPseudopotential Class Reference

Ultrasoft pseudopotential — extends base with augmentation data. More...

#include <init.hpp>

Inheritance diagram for q3::UltrasoftPseudopotential:

Public Member Functions
	~UltrasoftPseudopotential () override=default
std::unique_ptr< Pseudopotential >	clone () const override
	Clone this pseudopotential (deep copy preserving derived type).
bool	has_augmentation_charges () const override
PseudopotentialType	pseudopotential_type_enum () const override
Public Member Functions inherited from q3::Pseudopotential
virtual	~Pseudopotential ()=default

Public Attributes
std::vector< std::vector< std::vector< Real > > >	augmentation_coefficients
std::vector< std::vector< Real > >	augmentation_function
std::vector< std::vector< std::vector< Real > > >	augmentation_function_by_angular_momentum
std::vector< std::vector< Real > >	augmentation_overlap_integrals
std::vector< Real >	inner_cutoff_radii
int	number_of_q_angular_momenta {0}
int	number_of_q_coefficients {0}
Public Attributes inherited from q3::Pseudopotential
ChargeAtomic	charge_atomic
ChargeCore	charge_core
std::vector< std::vector< Real > >	d_ion_matrix
std::string	element
bool	has_nonlinear_core_correction {false}
int	maximum_angular_momentum {}
int	mesh_size {}
int	number_of_projectors {}
int	number_of_wavefunctions {}
PotentialLocal	potential_local
std::vector< Projector >	projectors
std::string	pseudopotential_type
std::vector< Real >	radial_grid
std::vector< Real >	radial_grid_derivative
Real	valence_charge {}
std::vector< WavefunctionAtomic >	wavefunctions_atomic
std::string	xc_functional

Detailed Description

Ultrasoft pseudopotential — extends base with augmentation data.

Definition at line 27 of file init.hpp.

Constructor & Destructor Documentation

~UltrasoftPseudopotential()

q3::UltrasoftPseudopotential::~UltrasoftPseudopotential ( )

overridedefault

Member Function Documentation

clone()

std::unique_ptr< Pseudopotential > q3::UltrasoftPseudopotential::clone ( ) const

inlineoverridevirtual

Clone this pseudopotential (deep copy preserving derived type).

Reimplemented from q3::Pseudopotential.

Definition at line 31 of file init.hpp.

has_augmentation_charges()

bool q3::UltrasoftPseudopotential::has_augmentation_charges ( ) const

inlineoverridevirtual

Whether this PP has augmentation charges. Overridden by UltrasoftPseudopotential.

Reimplemented from q3::Pseudopotential.

Definition at line 39 of file init.hpp.

pseudopotential_type_enum()

PseudopotentialType q3::UltrasoftPseudopotential::pseudopotential_type_enum ( ) const

inlineoverridevirtual

Return the type classification of this pseudopotential. Overridden by UltrasoftPseudopotential to return ultrasoft. No base-class instance can ever hold PAW data: both UPF readers throw UnsupportedPseudopotentialTypeError before constructing/populating a Pseudopotential from a PAW file, so projector_augmented_wave is reachable only once a future PawPseudopotential subclass overrides this method.

Reimplemented from q3::Pseudopotential.

Definition at line 35 of file init.hpp.

References q3::ultrasoft.

Member Data Documentation

augmentation_coefficients

std::vector<std::vector<std::vector<Real> > > q3::UltrasoftPseudopotential::augmentation_coefficients

Definition at line 52 of file init.hpp.

augmentation_function

std::vector<std::vector<Real> > q3::UltrasoftPseudopotential::augmentation_function

Definition at line 45 of file init.hpp.

Referenced by q3::UltrasoftUPFv2Reader::read().

augmentation_function_by_angular_momentum

std::vector<std::vector<std::vector<Real> > > q3::UltrasoftPseudopotential::augmentation_function_by_angular_momentum

Definition at line 47 of file init.hpp.

Referenced by q3::paw_one_center::build_one_center_densities(), q3::paw_one_center::compute_one_center_d_matrix(), and q3::paw_compensation::synthesize_augmentation_functions().

augmentation_overlap_integrals

std::vector<std::vector<Real> > q3::UltrasoftPseudopotential::augmentation_overlap_integrals

Definition at line 49 of file init.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::augmentation_overlap_integral(), q3::UltrasoftPlanewaveBasis::compute_q_g_single(), q3::UltrasoftUPFv2Reader::read(), and q3::paw_validation::worst_augmentation_charge_deviation().

inner_cutoff_radii

std::vector<Real> q3::UltrasoftPseudopotential::inner_cutoff_radii

Definition at line 51 of file init.hpp.

number_of_q_angular_momenta

int q3::UltrasoftPseudopotential::number_of_q_angular_momenta {0}

Definition at line 48 of file init.hpp.

Referenced by q3::paw_compensation::synthesize_augmentation_functions().

number_of_q_coefficients

int q3::UltrasoftPseudopotential::number_of_q_coefficients {0}

Definition at line 50 of file init.hpp.

Referenced by q3::UltrasoftUPFv2Reader::read().

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

• src/layer_3_representation/pseudopotential/ultrasoft/init.hpp