q3::KohnShamQuantumSystemSnapshot Struct Reference

#include <snapshot.hpp>

Inheritance diagram for q3::KohnShamQuantumSystemSnapshot:

Public Member Functions
virtual	~KohnShamQuantumSystemSnapshot ()=default

Public Attributes
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 {}

Detailed Description

Definition at line 18 of file snapshot.hpp.

Constructor & Destructor Documentation

~KohnShamQuantumSystemSnapshot()

virtual q3::KohnShamQuantumSystemSnapshot::~KohnShamQuantumSystemSnapshot ( )

virtualdefault

Member Data Documentation

charge_density_real

std::vector<std::vector<Real> > q3::KohnShamQuantumSystemSnapshot::charge_density_real

Definition at line 26 of file snapshot.hpp.

Referenced by q3::NonSelfConsistentFieldFlavor::run_calculation(), q3::VerificationFlavor::run_calculation(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

converged

bool q3::KohnShamQuantumSystemSnapshot::converged {false}

Definition at line 24 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

effective_potential_real

std::vector<std::vector<Real> > q3::KohnShamQuantumSystemSnapshot::effective_potential_real

─── Version 2 fields ──────────────────────────────────────────────────── Effective potential in real space V_eff(r) = V_H(r) + V_xc(r) + V_loc(r). Populated only in v2 checkpoints; left empty for v1 (NSCF falls back to reconstruction from charge density + input parameters in that case).

Definition at line 35 of file snapshot.hpp.

Referenced by q3::NonSelfConsistentFieldFlavor::run_calculation(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

eigenvalues

Matrix<Real> q3::KohnShamQuantumSystemSnapshot::eigenvalues

Definition at line 27 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

iteration

int q3::KohnShamQuantumSystemSnapshot::iteration {}

Definition at line 19 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

number_of_bands

int q3::KohnShamQuantumSystemSnapshot::number_of_bands {}

Definition at line 21 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

number_of_kpoint_states

int q3::KohnShamQuantumSystemSnapshot::number_of_kpoint_states {}

Definition at line 22 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

number_of_spin_components

int q3::KohnShamQuantumSystemSnapshot::number_of_spin_components {}

Definition at line 20 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

one_center_occupations

std::vector<Matrix<Real> > q3::KohnShamQuantumSystemSnapshot::one_center_occupations

─── Version 3 fields ──────────────────────────────────────────────────── The PAW on-site occupations ρ_ij per spin channel: one row per atom, each the channel-by-channel matrix flattened at the widest species' row length, exactly as the iterator accumulates them. D's one-centre term is built from these, and a run that diagonalizes before it constructs any density of its own – a non-self-consistent pass – has nothing else to build it from. Empty for datasets without that term, and in v1 and v2 checkpoints.

Definition at line 47 of file snapshot.hpp.

Referenced by q3::NonSelfConsistentFieldFlavor::run_calculation(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

total_energy

Real q3::KohnShamQuantumSystemSnapshot::total_energy {}

Definition at line 23 of file snapshot.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

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

• src/io/quantum_system/kohn_sham/snapshot.hpp