#include <init.hpp>

Inheritance diagram for q3::PlanewaveKohnShamQuantumSystemSnapshot:

Public Attributes
std::vector< std::vector< std::vector< Complex > > >	wavefunction_coefficients

Public Attributes inherited from q3::KohnShamQuantumSystemSnapshot
std::vector< std::vector< Real > >	charge_density_real

bool	converged {false}

std::vector< std::vector< Real > >	effective_potential_real

Matrix< Real >	eigenvalues

int	iteration {}

int	number_of_bands {}

int	number_of_kpoint_states {}

int	number_of_spin_components {}

std::vector< Matrix< Real > >	one_center_occupations

Real	total_energy {}

Additional Inherited Members
Public Member Functions inherited from q3::KohnShamQuantumSystemSnapshot
virtual	~KohnShamQuantumSystemSnapshot ()=default

Detailed Description

Planewave extension of the KS snapshot.

Adds the full wavefunction expansion coefficients in the planewave basis, indexed as [kpoint_state][band][plane_wave].

Definition at line 25 of file init.hpp.

Member Data Documentation

std::vector<std::vector<std::vector<Complex> > > q3::PlanewaveKohnShamQuantumSystemSnapshot::wavefunction_coefficients

Definition at line 26 of file init.hpp.

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