#include <densities.hpp>

Public Member Functions
Real &	at (int spin, int first, int second)

Real	at (int spin, int first, int second) const

Static Public Member Functions
static OnSiteOccupancies	zeros (int number_of_channels, int number_of_spin_components=1)

Public Attributes
int	number_of_channels {}
	expanded channel count (nh)

int	number_of_spin_components {1}

std::vector< Real >	values
	[spin][i * nh + j], symmetric in (i, j)

Detailed Description

On-site occupancies ρ_ij for one atom.

Carries a spin index from the outset even though the first validated path is unpolarized: adding it later would touch every signature the one-center module exposes.

Definition at line 90 of file densities.hpp.

Member Function Documentation

◆ at() [1/2]

Real & q3::paw_one_center::OnSiteOccupancies::at	(	int	spin,
		int	first,
		int	second
	)

inline

Definition at line 99 of file densities.hpp.

References number_of_channels, and values.

◆ at() [2/2]

Real q3::paw_one_center::OnSiteOccupancies::at	(	int	spin,
		int	first,
		int	second
	)		const

inline

Definition at line 95 of file densities.hpp.

References number_of_channels, and values.

Referenced by q3::paw_one_center::build_one_center_densities().

◆ zeros()

static OnSiteOccupancies q3::paw_one_center::OnSiteOccupancies::zeros	(	int	number_of_channels,
		int	number_of_spin_components = `1`
	)

inlinestatic

Definition at line 104 of file densities.hpp.

References number_of_channels, number_of_spin_components, and values.

Referenced by q3::paw_one_center::PawOneCenterTerms::update_by_spin().

Member Data Documentation

◆ number_of_channels

int q3::paw_one_center::OnSiteOccupancies::number_of_channels {}

expanded channel count (nh)

Definition at line 92 of file densities.hpp.

Referenced by at(), at(), and zeros().

◆ number_of_spin_components

int q3::paw_one_center::OnSiteOccupancies::number_of_spin_components {1}

Definition at line 91 of file densities.hpp.

Referenced by zeros().

◆ values

std::vector<Real> q3::paw_one_center::OnSiteOccupancies::values

[spin][i * nh + j], symmetric in (i, j)

Definition at line 93 of file densities.hpp.