q3::paw_one_center::ChannelAngularLayout Struct Reference

#include <occupation_symmetrization.hpp>

Public Attributes
std::vector< int >	angular_momentum
std::vector< int >	manifold_base
std::vector< int >	manifold_position
int	number_of_channels {}

Detailed Description

What each ρ_ij channel of one species means angularly.

The expanded channels run over (radial β, m) in harmonic_order_sequence order, so a channel's angular partners are the ones sharing its β — a contiguous run of 2l+1 entries. manifold_base is where that run starts and manifold_position is the offset into it, which is also the row and column index of D^l.

Definition at line 74 of file occupation_symmetrization.hpp.

Member Data Documentation

angular_momentum

std::vector<int> q3::paw_one_center::ChannelAngularLayout::angular_momentum

Definition at line 76 of file occupation_symmetrization.hpp.

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

manifold_base

std::vector<int> q3::paw_one_center::ChannelAngularLayout::manifold_base

Definition at line 77 of file occupation_symmetrization.hpp.

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

manifold_position

std::vector<int> q3::paw_one_center::ChannelAngularLayout::manifold_position

Definition at line 78 of file occupation_symmetrization.hpp.

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

number_of_channels

int q3::paw_one_center::ChannelAngularLayout::number_of_channels {}

Definition at line 75 of file occupation_symmetrization.hpp.

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

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

• src/layer_4_computation/paw/one_center/occupation_symmetrization.hpp