#include <init.hpp>

Inheritance diagram for q3::KohnShamSCFIterator:

Classes
struct	ScfIterationRecord
	One row per SCF iteration, in order; the source for per-iteration companion outputs. More...

Public Member Functions
	KohnShamSCFIterator (KohnShamSCFIteratorConfig config)

	~KohnShamSCFIterator () override=default

const std::vector< Real > &	charge_density_for_spin (int spin_index) const

const std::vector< Complex > &	charge_density_g () const

const std::vector< Real > &	charge_density_real () const

Crystal &	crystal_structure () const

virtual const KohnShamEnergies &	energies () const =0

virtual KohnShamEnergies &	energies_mutable ()=0

const XCFunctional &	exchange_correlation () const

const std::vector< Complex > &	exchange_correlation_potential_g () const

void	load_charge_density (std::vector< std::vector< Real > > charge_density)

void	load_effective_potential (std::vector< std::vector< Real > > effective_potential)

void	offer_starting_charge_density (std::vector< std::vector< Real > > charge_density)

const std::vector< Real > &	potential_for_spin (int spin_index) const

const std::vector< Real > &	real_space_potential () const

const std::vector< ScfIterationRecord > &	scf_history () const

Real	total_energy () const override

const std::vector< Complex > &	total_potential_g () const

Public Member Functions inherited from q3::SCFIterator
	SCFIterator (SCFIteratorConfig config)

virtual	~SCFIterator ()=default

bool	is_converged () const

int	iteration () const

int	number_of_spin_components () const

void	run ()

void	set_convergence_threshold (Real threshold)
	Set the SCF convergence threshold (in Ry).

void	set_maximum_iterations (int maximum_iterations)
	Set the maximum number of SCF iterations.

void	set_owned_crystal (Crystal crystal)
	Transfer ownership of a Crystal into this iterator.

const std::vector< Real > &	total_energy_history_in_ry () const

virtual void	write_checkpoints (const std::string &output_directory, const std::string &prefix) const

Public Attributes
KohnShamSCFIteratorConfig	config_

std::string	exchange_correlation_functional_

int	methfessel_paxton_order_

Real	mixing_beta_

int	mixing_history_size_

std::string	mixing_mode_

std::string	mixing_preconditioning_

Real	mixing_q0_

std::string	smearing_

Real	smearing_width_

Protected Member Functions
virtual Real	compute_delta_escf_correction () const =0

virtual Real	compute_density_residual (const std::vector< std::vector< Real > > &input_density_for_mixing) const =0

virtual Real	compute_double_counting_correction () const =0

virtual void	compute_energy_components ()

const KohnShamSCFIteratorConfig &	config () const

virtual void	construct_density_from_states ()=0

Real	diagonalization_threshold () const

void	finalize () override

void	initialize () override
	Base implementation prints the SCF banner. Children call SCFIterator::initialize() last.

virtual void	initialize_charge_density ()=0

virtual void	initialize_representation ()=0

virtual void	initialize_single_particle_states ()=0

virtual void	initiate_mixer ()=0

virtual std::vector< std::vector< Real > >	input_density_for_mixing () const =0

bool	is_iteration_converged () const override

void	log_iteration_energy (Real delta_energy)
	Single source of truth for the per-iteration energy/convergence log line.

virtual void	mix_density (const std::vector< std::vector< Real > > &input_density_for_mixing)=0

virtual int	number_of_bands () const =0

virtual Real	number_of_electrons () const =0

virtual int	number_of_kpoint_states () const =0

void	perform_iteration () override

virtual void	prepare_hamiltonian ()

void	report_convergence () override

virtual void	report_convergence_details ()=0

virtual void	report_first_iteration_details ()=0

void	report_iteration () override

void	report_non_convergence () override

virtual void	restore_density_at_convergence ()=0

virtual void	set_diagonalization_tolerance (int iteration)=0

virtual void	set_diagonalizer_tolerance (Real tolerance)=0

virtual void	snapshot_output_density ()=0

virtual void	solve_single_particle_states ()=0

virtual void	symmetrize_density ()=0

virtual void	synchronize_smooth_density_from_mixed ()

virtual void	update_effective_potential ()=0

virtual void	update_occupations ()=0

Protected Member Functions inherited from q3::SCFIterator
virtual void	iterate ()
	Main iteration loop.

virtual void	report ()
	Report convergence or non-convergence after iterate() finishes.

Protected Attributes
std::vector< Complex >	charge_density_g_

std::vector< std::vector< Real > >	charge_density_real_

Real	density_residual_ {0.0}

Real	diagonalizer_tolerance_ {0.0}

std::unique_ptr< XCFunctional >	exchange_correlation_

std::vector< Complex >	exchange_correlation_potential_g_

bool	first_iteration_rediag_done_ {false}

bool	has_preloaded_charge_density_ {false}

bool	has_preloaded_effective_potential_ {false}

std::unique_ptr< Mixer >	mixer_

bool	preloaded_charge_density_is_a_starting_guess_ {false}
	Set by offer_starting_charge_density(): a density that need not fit.

std::vector< std::vector< Real > >	real_space_potential_

std::vector< ScfIterationRecord >	scf_history_

std::unique_ptr< SmearingScheme >	smearing_scheme_

Real	total_energy_previous_ {0.0}

std::vector< Complex >	total_potential_g_

std::vector< std::vector< Complex > >	total_potential_g_by_spin_

Protected Attributes inherited from q3::SCFIterator
Real	convergence_threshold_

Crystal *	crystal_structure_

bool	is_converged_ {false}

int	iteration_ {0}

int	maximum_iterations_

Detailed Description

Definition at line 121 of file init.hpp.

Constructor & Destructor Documentation

◆ KohnShamSCFIterator()

q3::KohnShamSCFIterator::KohnShamSCFIterator ( KohnShamSCFIteratorConfig config )

inlineexplicit

Validate here, where "default" has just been resolved and before any representation exists to build a preconditioner from. An unrecognized value used to fall through to a == "kerker" test further down and silently disable preconditioning: preconditioning: kerkar cost a slower run and produced no diagnostic to explain it.

Definition at line 123 of file init.hpp.

References q3::PreconditionerFactory::is_supported(), mixing_preconditioning_, and smearing_.

◆ ~KohnShamSCFIterator()

q3::KohnShamSCFIterator::~KohnShamSCFIterator ( )

overridedefault

Member Function Documentation

◆ charge_density_for_spin()

const std::vector< Real > & q3::KohnShamSCFIterator::charge_density_for_spin ( int spin_index ) const

inline

Definition at line 200 of file init.hpp.

References charge_density_real_.

◆ charge_density_g()

const std::vector< Complex > & q3::KohnShamSCFIterator::charge_density_g ( ) const

inline

Definition at line 194 of file init.hpp.

References charge_density_g_.

◆ charge_density_real()

const std::vector< Real > & q3::KohnShamSCFIterator::charge_density_real ( ) const

inline

Definition at line 197 of file init.hpp.

References charge_density_real_.

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

◆ compute_delta_escf_correction()

virtual Real q3::KohnShamSCFIterator::compute_delta_escf_correction ( ) const

protectedpure virtual

Compute the first-order energy correction for evaluating E_Hartree and E_XC at the mixed density instead of the output density.

delta_escf = -Σ_r (ρ_mixed(r) - ρ_out(r)) · V_Hxc^mixed(r) · (Ω/N)

Matches QE's SCF-correction term of the same name. Must be called AFTER update_effective_potential() has been applied to the mixed density and AFTER snapshot_output_density() has saved the output density.

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ compute_density_residual()

virtual Real q3::KohnShamSCFIterator::compute_density_residual ( const std::vector< std::vector< Real > > & input_density_for_mixing ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ compute_double_counting_correction()

virtual Real q3::KohnShamSCFIterator::compute_double_counting_correction ( ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, q3::PlanewavePseudopotentialKohnShamSCFIterator, and q3::PawPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::compute_double_counting_correction(), and perform_iteration().

◆ compute_energy_components()

virtual void q3::KohnShamSCFIterator::compute_energy_components ( )

inlineprotectedvirtual

Compute sub-components (e.g. band energy, entropy) needed for total(). Default no-op; override in representations that compute eagerly.

Reimplemented in q3::PlanewaveKohnShamSCFIterator, and q3::PawPlanewavePseudopotentialKohnShamSCFIterator.

Definition at line 622 of file init.hpp.

Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::compute_energy_components(), finalize(), and perform_iteration().

◆ config()

const KohnShamSCFIteratorConfig & q3::KohnShamSCFIterator::config ( ) const

inlineprotected

Definition at line 256 of file init.hpp.

References config_.

Referenced by q3::PlanewaveKohnShamSCFIterator::compute_number_of_electrons(), q3::PlanewaveKohnShamSCFIterator::initialize_representation(), q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_representation(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::setup_hubbard().

◆ construct_density_from_states()

virtual void q3::KohnShamSCFIterator::construct_density_from_states ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, q3::PlanewavePseudopotentialKohnShamSCFIterator, q3::PawPlanewavePseudopotentialKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by perform_iteration().

◆ crystal_structure()

Crystal & q3::KohnShamSCFIterator::crystal_structure ( ) const

inline

Access the crystal structure owned or referenced by this iterator.

Definition at line 219 of file init.hpp.

References q3::SCFIterator::crystal_structure_.

◆ diagonalization_threshold()

Real q3::KohnShamSCFIterator::diagonalization_threshold ( ) const

inlineprotected

The eigenvalue threshold the diagonalizer runs at: the schedule's value, held at the floor below which the solvers resolve no further change.

Definition at line 301 of file init.hpp.

References diagonalizer_tolerance_, and q3::math::tolerances::minimum_eigenvalue_tolerance.

Referenced by perform_iteration(), and q3::PlanewaveKohnShamSCFIterator::set_diagonalization_tolerance().

◆ energies()

virtual const KohnShamEnergies & q3::KohnShamSCFIterator::energies ( ) const

pure virtual

Implemented in q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by log_iteration_energy(), q3::PlanewaveKohnShamSCFIterator::planewave_energies(), report_convergence(), q3::PlanewaveKohnShamSCFIterator::report_first_iteration_details(), report_iteration(), report_non_convergence(), and total_energy().

◆ energies_mutable()

virtual KohnShamEnergies & q3::KohnShamSCFIterator::energies_mutable ( )

pure virtual

Implemented in q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by q3::PlanewaveKohnShamSCFIterator::compute_energy_components(), perform_iteration(), and q3::PlanewaveKohnShamSCFIterator::planewave_energies_mutable().

◆ exchange_correlation()

const XCFunctional & q3::KohnShamSCFIterator::exchange_correlation ( ) const

inline

Definition at line 190 of file init.hpp.

References exchange_correlation_.

Referenced by q3::PawPlanewavePseudopotentialKohnShamSCFIterator::on_charge_density_initialized(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ exchange_correlation_potential_g()

const std::vector< Complex > & q3::KohnShamSCFIterator::exchange_correlation_potential_g ( ) const

inline

Definition at line 212 of file init.hpp.

References exchange_correlation_potential_g_.

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

◆ finalize()

void q3::KohnShamSCFIterator::finalize ( )

inlineoverrideprotectedvirtual

Implements q3::SCFIterator.

Definition at line 519 of file init.hpp.

References compute_energy_components(), restore_density_at_convergence(), and update_effective_potential().

◆ initialize()

void q3::KohnShamSCFIterator::initialize ( )

inlineoverrideprotectedvirtual

Base implementation prints the SCF banner. Children call SCFIterator::initialize() last.

Keep the atomic superposition density as the input for the first SCF iteration, matching QE's ordering — potential from the atomic superposition, then wavefunction initialization from that potential, then the SCF loop. The effective potential from the atomic density was already computed during initialize_single_particle_states(). Do NOT reconstruct density from wavefunctions here — doing so creates a nearly self-consistent wfc-based density that gives the Broyden mixer a near-zero first residual, corrupting its history and causing ~30 extra iterations.

Run state, like the two above: a second run() reports its own trajectory rather than one appended to the previous run's.

Reimplemented from q3::SCFIterator.

Definition at line 305 of file init.hpp.

References q3::MixerFactory::create(), q3::XCFunctionalFactory::create(), q3::create_smearing(), q3::log::debug(), density_residual_, exchange_correlation_, exchange_correlation_functional_, q3::SCFIterator::initialize(), initialize_charge_density(), initialize_representation(), initialize_single_particle_states(), initiate_mixer(), methfessel_paxton_order_, mixer_, mixing_beta_, mixing_history_size_, mixing_mode_, q3::SCFIterator::number_of_spin_components(), smearing_, smearing_scheme_, smearing_width_, and total_energy_previous_.

◆ initialize_charge_density()

virtual void q3::KohnShamSCFIterator::initialize_charge_density ( )

protectedpure virtual

Implemented in q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by initialize().

◆ initialize_representation()

virtual void q3::KohnShamSCFIterator::initialize_representation ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by initialize().

◆ initialize_single_particle_states()

virtual void q3::KohnShamSCFIterator::initialize_single_particle_states ( )

protectedpure virtual

Implemented in q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by initialize().

◆ initiate_mixer()

virtual void q3::KohnShamSCFIterator::initiate_mixer ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by initialize().

◆ input_density_for_mixing()

virtual std::vector< std::vector< Real > > q3::KohnShamSCFIterator::input_density_for_mixing ( ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by perform_iteration().

◆ is_iteration_converged()

bool q3::KohnShamSCFIterator::is_iteration_converged ( ) const

inlineoverrideprotectedvirtual

Implements q3::SCFIterator.

Reimplemented in q3::PlanewavePseudopotentialKohnShamSCFIterator, and q3::PawPlanewavePseudopotentialKohnShamSCFIterator.

Definition at line 515 of file init.hpp.

References q3::SCFIterator::convergence_threshold_, density_residual_, and q3::SCFIterator::iteration_.

Referenced by perform_iteration().

◆ load_charge_density()

void q3::KohnShamSCFIterator::load_charge_density ( std::vector< std::vector< Real > > charge_density )

inline

Definition at line 235 of file init.hpp.

References charge_density_real_, has_preloaded_charge_density_, and preloaded_charge_density_is_a_starting_guess_.

◆ load_effective_potential()

void q3::KohnShamSCFIterator::load_effective_potential ( std::vector< std::vector< Real > > effective_potential )

inline

Load a pre-computed effective potential directly into real_space_potential_.

Used by the NSCF flavor to inject V_eff loaded from a v2 checkpoint instead of computing it from scratch via compute_effective_potential_from_density(). Must be called after iterator construction but before run().

Definition at line 230 of file init.hpp.

References has_preloaded_effective_potential_, and real_space_potential_.

◆ log_iteration_energy()

void q3::KohnShamSCFIterator::log_iteration_energy ( Real delta_energy )

inlineprotected

Single source of truth for the per-iteration energy/convergence log line.

Recorded here rather than at the call sites so the history and the printed line can never disagree — a per-iteration output that says something different from stdout is worse than none.

Definition at line 537 of file init.hpp.

References density_residual_, energies(), q3::log::info(), q3::SCFIterator::iteration_, scf_history_, and q3::KohnShamEnergies::total().

Referenced by report_convergence(), and report_iteration().

◆ mix_density()

virtual void q3::KohnShamSCFIterator::mix_density ( const std::vector< std::vector< Real > > & input_density_for_mixing )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ number_of_bands()

virtual int q3::KohnShamSCFIterator::number_of_bands ( ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

◆ number_of_electrons()

virtual Real q3::KohnShamSCFIterator::number_of_electrons ( ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ number_of_kpoint_states()

virtual int q3::KohnShamSCFIterator::number_of_kpoint_states ( ) const

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

◆ offer_starting_charge_density()

void q3::KohnShamSCFIterator::offer_starting_charge_density ( std::vector< std::vector< Real > > charge_density )

inline

Offer a density to start from, as a previous geometry's saved one is offered (startingpot = 'file'). Unlike load_charge_density(), which asks for exactly that density, an offer this run's grid cannot take is declined, and the SCF starts from overlapping atoms instead; one it can take is rescaled to this system's electron count, since the cell may have changed since it was saved.

Definition at line 249 of file init.hpp.

References charge_density_real_, has_preloaded_charge_density_, and preloaded_charge_density_is_a_starting_guess_.

◆ perform_iteration()

void q3::KohnShamSCFIterator::perform_iteration ( )

inlineoverrideprotectedvirtual

Compute double-counting correction using the CURRENT potential (V_Hxc built from previous iteration's mixed density) and the NEW output density. This is the band-energy double-counting term as QE defines it: deband = -Σ ρ_out(r) · V_Hxc(r)

4a. First-iteration re-diagonalization (matching QE's SCF loop): If the density residual is smaller than the estimated diagonalization error, the eigenvalue threshold was too loose — re-diag with a tighter threshold. This is critical for avoiding the false fixed-point trap in small systems.

The error estimate is the threshold the diagonalization actually ran at, times the electron count, as in QE's electrons_scf (PW/src/electrons.f90), and only a diagonalization that ran looser than the residual now asks for is repeated. A self-consistent run's first diagonalization runs at the loose initial threshold, so this is the 1e-2 rule it always was. A non-self-consistent pass has already run at the floor: there the "tighter" threshold was 0.1 dr2 / N, 7.8e-4 Ry for silicon's two irreducible k-points, and the repeat loosened the pass it was meant to sharpen – and, seeding each k-point from the one before, left the second up to 4.4e-5 Ry off in its occupied bands.

Re-compute with tighter tolerance using the SAME potential (matching QE, which restarts the SCF step without mixing before the re-diagonalization)

Update effective potential from the MIXED density (single call per iteration). This produces V_Hxc for the next iteration's Hamiltonian AND provides E_Hartree and E_XC evaluated at the mixed density.

Compute delta_escf: first-order energy correction for using mixed density rather than output density in E_Hartree and E_XC. delta_escf = -Σ_r (ρ_mixed(r) - ρ_out(r)) · V_Hxc^mixed(r) (matches QE's SCF-correction term of the same name)

The total energy reported is: E = E_band + deband + E_Hartree(mixed) + E_XC(mixed)

E_Ewald + E_smearing(-TS) + delta_escf which gives a variational estimate using the output density. The -TS term is added by PlanewaveKohnShamEnergies::total(), not here; it is zero unless smearing is configured. Every term above is present in total(), so this line and that function must be kept in step.

Implements q3::SCFIterator.

Definition at line 344 of file init.hpp.

References compute_delta_escf_correction(), compute_density_residual(), compute_double_counting_correction(), compute_energy_components(), construct_density_from_states(), q3::log::debug(), density_residual_, diagonalization_threshold(), q3::KohnShamEnergies::double_counting_correction, energies_mutable(), first_iteration_rediag_done_, q3::log::info(), input_density_for_mixing(), q3::ProfilingCounters::instance(), is_iteration_converged(), q3::SCFIterator::iteration_, q3::ProfilingCounters::log_resident_checkpoint_debug(), q3::math::tolerances::minimum_eigenvalue_tolerance, mix_density(), mixer_, number_of_electrons(), prepare_hamiltonian(), q3::ProfilingCounters::release_unused_heap(), set_diagonalization_tolerance(), set_diagonalizer_tolerance(), snapshot_output_density(), solve_single_particle_states(), symmetrize_density(), synchronize_smooth_density_from_mixed(), update_effective_potential(), and update_occupations().

◆ potential_for_spin()

const std::vector< Real > & q3::KohnShamSCFIterator::potential_for_spin ( int spin_index ) const

inline

Definition at line 206 of file init.hpp.

References real_space_potential_.

◆ prepare_hamiltonian()

virtual void q3::KohnShamSCFIterator::prepare_hamiltonian ( )

inlineprotectedvirtual

Reimplemented in q3::PawPlanewavePseudopotentialKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Definition at line 585 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_single_particle_states(), perform_iteration(), and q3::PlanewaveKohnShamSCFIterator::preload_single_particle_states().

◆ real_space_potential()

const std::vector< Real > & q3::KohnShamSCFIterator::real_space_potential ( ) const

inline

Definition at line 203 of file init.hpp.

References real_space_potential_.

◆ report_convergence()

void q3::KohnShamSCFIterator::report_convergence ( )

inlineoverrideprotectedvirtual

Implements q3::SCFIterator.

Definition at line 552 of file init.hpp.

References energies(), q3::log::info(), q3::SCFIterator::iteration_, log_iteration_energy(), report_convergence_details(), q3::KohnShamEnergies::total(), and total_energy_previous_.

◆ report_convergence_details()

virtual void q3::KohnShamSCFIterator::report_convergence_details ( )

protectedpure virtual

Representation-specific tail of the convergence report (eigenvalues, magnetization, final energy breakdown). Generic banner lives in report_convergence().

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::PawPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by report_convergence(), and q3::PawPlanewavePseudopotentialKohnShamSCFIterator::report_convergence_details().

◆ report_first_iteration_details()

virtual void q3::KohnShamSCFIterator::report_first_iteration_details ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by report_iteration().

◆ report_iteration()

void q3::KohnShamSCFIterator::report_iteration ( )

inlineoverrideprotectedvirtual

Implements q3::SCFIterator.

Definition at line 525 of file init.hpp.

References density_residual_, energies(), q3::SCFIterator::iteration_, log_iteration_energy(), report_first_iteration_details(), scf_history_, q3::KohnShamEnergies::total(), and total_energy_previous_.

◆ report_non_convergence()

void q3::KohnShamSCFIterator::report_non_convergence ( )

inlineoverrideprotectedvirtual

A non-self-consistent pass is one diagonalization by design, so stopping after it is not a failure to converge. The warning made every NSCF log read as though the run had failed.

Implements q3::SCFIterator.

Definition at line 562 of file init.hpp.

References q3::KohnShamSCFIteratorConfig::calculation, config_, energies(), q3::log::info(), q3::SCFIterator::maximum_iterations_, and q3::log::warn().

◆ restore_density_at_convergence()

virtual void q3::KohnShamSCFIterator::restore_density_at_convergence ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by finalize(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::restore_density_at_convergence().

◆ scf_history()

const std::vector< ScfIterationRecord > & q3::KohnShamSCFIterator::scf_history ( ) const

inline

Definition at line 180 of file init.hpp.

References scf_history_.

Referenced by q3::SelfConsistentFieldFlavor::run_calculation().

◆ set_diagonalization_tolerance()

virtual void q3::KohnShamSCFIterator::set_diagonalization_tolerance ( int iteration )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ set_diagonalizer_tolerance()

virtual void q3::KohnShamSCFIterator::set_diagonalizer_tolerance ( Real tolerance )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

◆ snapshot_output_density()

virtual void q3::KohnShamSCFIterator::snapshot_output_density ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by perform_iteration(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::snapshot_output_density().

◆ solve_single_particle_states()

virtual void q3::KohnShamSCFIterator::solve_single_particle_states ( )

protectedpure virtual

Implemented in q3::PlanewavePseudopotentialKohnShamSCFIterator.

Referenced by perform_iteration().

◆ symmetrize_density()

virtual void q3::KohnShamSCFIterator::symmetrize_density ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator, and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Referenced by perform_iteration(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::symmetrize_density().

◆ synchronize_smooth_density_from_mixed()

virtual void q3::KohnShamSCFIterator::synchronize_smooth_density_from_mixed ( )

inlineprotectedvirtual

Hook for representations that keep an auxiliary density (e.g. the smooth pre-augmentation density of ultrasoft pseudopotential_set). No-op by default.

Reimplemented in q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator.

Definition at line 600 of file init.hpp.

Referenced by perform_iteration().

◆ total_energy()

Real q3::KohnShamSCFIterator::total_energy ( ) const

inlineoverridevirtual

Implements q3::SCFIterator.

Definition at line 187 of file init.hpp.

References energies(), and q3::KohnShamEnergies::total().

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

◆ total_potential_g()

const std::vector< Complex > & q3::KohnShamSCFIterator::total_potential_g ( ) const

inline

Definition at line 209 of file init.hpp.

References total_potential_g_.

◆ update_effective_potential()

virtual void q3::KohnShamSCFIterator::update_effective_potential ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by finalize(), and perform_iteration().

◆ update_occupations()

virtual void q3::KohnShamSCFIterator::update_occupations ( )

protectedpure virtual

Implemented in q3::PlanewaveKohnShamSCFIterator.

Referenced by perform_iteration().

Member Data Documentation

◆ charge_density_g_

std::vector<Complex> q3::KohnShamSCFIterator::charge_density_g_

protected

Definition at line 260 of file init.hpp.

Referenced by charge_density_g(), q3::PlanewaveKohnShamSCFIterator::preload_charge_density(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ charge_density_real_

std::vector<std::vector<Real> > q3::KohnShamSCFIterator::charge_density_real_

protected

Definition at line 261 of file init.hpp.

◆ config_

KohnShamSCFIteratorConfig q3::KohnShamSCFIterator::config_

Definition at line 159 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::PlanewaveKohnShamSCFIterator(), q3::PlanewaveKohnShamSCFIterator::build_kpoint_plane_wave_data(), config(), q3::PlanewaveKohnShamSCFIterator::initialize_representation(), and report_non_convergence().

◆ density_residual_

Real q3::KohnShamSCFIterator::density_residual_ {0.0}

protected

Definition at line 291 of file init.hpp.

Referenced by initialize(), is_iteration_converged(), log_iteration_energy(), perform_iteration(), report_iteration(), and q3::PlanewaveKohnShamSCFIterator::set_diagonalization_tolerance().

◆ diagonalizer_tolerance_

Real q3::KohnShamSCFIterator::diagonalizer_tolerance_ {0.0}

protected

Definition at line 295 of file init.hpp.

Referenced by diagonalization_threshold(), q3::PlanewaveKohnShamSCFIterator::set_diagonalization_tolerance(), and q3::PlanewaveKohnShamSCFIterator::set_diagonalizer_tolerance().

◆ exchange_correlation_

std::unique_ptr<XCFunctional> q3::KohnShamSCFIterator::exchange_correlation_

protected

Definition at line 286 of file init.hpp.

Referenced by exchange_correlation(), initialize(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::valence_exchange_correlation_potential_g_of().

◆ exchange_correlation_functional_

std::string q3::KohnShamSCFIterator::exchange_correlation_functional_

Definition at line 162 of file init.hpp.

Referenced by initialize().

◆ exchange_correlation_potential_g_

std::vector<Complex> q3::KohnShamSCFIterator::exchange_correlation_potential_g_

protected

Definition at line 275 of file init.hpp.

Referenced by exchange_correlation_potential_g().

◆ first_iteration_rediag_done_

bool q3::KohnShamSCFIterator::first_iteration_rediag_done_ {false}

protected

Definition at line 294 of file init.hpp.

Referenced by perform_iteration().

◆ has_preloaded_charge_density_

bool q3::KohnShamSCFIterator::has_preloaded_charge_density_ {false}

protected

Definition at line 282 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_charge_density(), load_charge_density(), and offer_starting_charge_density().

◆ has_preloaded_effective_potential_

bool q3::KohnShamSCFIterator::has_preloaded_effective_potential_ {false}

protected

True when V_eff has been injected via load_effective_potential(). When set, update_effective_potential() must not overwrite real_space_potential_.

Definition at line 281 of file init.hpp.

Referenced by load_effective_potential(), and q3::PlanewaveKohnShamSCFIterator::update_effective_potential().

◆ methfessel_paxton_order_

int q3::KohnShamSCFIterator::methfessel_paxton_order_

Definition at line 170 of file init.hpp.

Referenced by initialize().

◆ mixer_

std::unique_ptr<Mixer> q3::KohnShamSCFIterator::mixer_

protected

Definition at line 287 of file init.hpp.

Referenced by initialize(), q3::PlanewaveKohnShamSCFIterator::initiate_mixer(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), q3::PlanewaveKohnShamSCFIterator::mix_density(), perform_iteration(), and q3::PlanewaveKohnShamSCFIterator::release_scf_workspace().

◆ mixing_beta_

Real q3::KohnShamSCFIterator::mixing_beta_

Definition at line 164 of file init.hpp.

Referenced by initialize(), and q3::PlanewaveKohnShamSCFIterator::log_representation_summary().

◆ mixing_history_size_

int q3::KohnShamSCFIterator::mixing_history_size_

Definition at line 165 of file init.hpp.

Referenced by initialize().

◆ mixing_mode_

std::string q3::KohnShamSCFIterator::mixing_mode_

Definition at line 163 of file init.hpp.

Referenced by initialize().

◆ mixing_preconditioning_

std::string q3::KohnShamSCFIterator::mixing_preconditioning_

Definition at line 166 of file init.hpp.

Referenced by KohnShamSCFIterator(), and q3::PlanewaveKohnShamSCFIterator::initiate_mixer().

◆ mixing_q0_

Real q3::KohnShamSCFIterator::mixing_q0_

Definition at line 167 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::initiate_mixer().

◆ preloaded_charge_density_is_a_starting_guess_

bool q3::KohnShamSCFIterator::preloaded_charge_density_is_a_starting_guess_ {false}

protected

Set by offer_starting_charge_density(): a density that need not fit.

Definition at line 284 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_charge_density(), load_charge_density(), and offer_starting_charge_density().

◆ real_space_potential_

std::vector<std::vector<Real> > q3::KohnShamSCFIterator::real_space_potential_

protected

Definition at line 262 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::compute_delta_escf_correction(), q3::PlanewaveKohnShamSCFIterator::compute_double_counting_correction(), q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_single_particle_states(), load_effective_potential(), potential_for_spin(), real_space_potential(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), q3::PlanewavePseudopotentialKohnShamSCFIterator::solve_single_particle_states(), q3::PlanewaveKohnShamSCFIterator::update_effective_potential(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

◆ scf_history_

std::vector<ScfIterationRecord> q3::KohnShamSCFIterator::scf_history_

protected

Definition at line 293 of file init.hpp.

Referenced by log_iteration_energy(), report_iteration(), and scf_history().

◆ smearing_

std::string q3::KohnShamSCFIterator::smearing_

Definition at line 168 of file init.hpp.

Referenced by KohnShamSCFIterator(), initialize(), and q3::PlanewaveKohnShamSCFIterator::resolve_number_of_bands().

◆ smearing_scheme_

std::unique_ptr<SmearingScheme> q3::KohnShamSCFIterator::smearing_scheme_

protected

Definition at line 288 of file init.hpp.

Referenced by initialize(), and q3::PlanewaveKohnShamSCFIterator::initialize_representation().

◆ smearing_width_

Real q3::KohnShamSCFIterator::smearing_width_

Definition at line 169 of file init.hpp.

Referenced by initialize(), and q3::PlanewaveKohnShamSCFIterator::resolve_number_of_bands().

◆ total_energy_previous_

Real q3::KohnShamSCFIterator::total_energy_previous_ {0.0}

protected

Definition at line 292 of file init.hpp.

Referenced by initialize(), report_convergence(), and report_iteration().

◆ total_potential_g_

std::vector<Complex> q3::KohnShamSCFIterator::total_potential_g_

protected

Definition at line 263 of file init.hpp.

Referenced by q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::nonlocal_potentials_by_spin(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), total_potential_g(), and q3::PlanewaveKohnShamSCFIterator::update_effective_potential().

◆ total_potential_g_by_spin_

std::vector<std::vector<Complex> > q3::KohnShamSCFIterator::total_potential_g_by_spin_

protected

The same potential per spin channel, un-averaged.

total_potential_g_ above is the spin average, which the nonlocal D was historically built from. That is exact for a non-magnetic cell and wrong for a magnetic one, because D_ij = D_ion + ∫v_eff·Q_ij inherits v_eff's spin dependence. Empty on paths that never filled it, in which case consumers fall back to the average.

Definition at line 274 of file init.hpp.

Referenced by q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::nonlocal_potentials_by_spin(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::PlanewaveKohnShamSCFIterator::update_effective_potential().

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

src/layer_4_computation/iterator/kohn_sham/init.hpp

Classes

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ KohnShamSCFIterator()

◆ ~KohnShamSCFIterator()

Member Function Documentation

◆ charge_density_for_spin()

◆ charge_density_g()

◆ charge_density_real()

◆ compute_delta_escf_correction()

◆ compute_density_residual()

◆ compute_double_counting_correction()

◆ compute_energy_components()

◆ config()

◆ construct_density_from_states()

◆ crystal_structure()

◆ diagonalization_threshold()

◆ energies()

◆ energies_mutable()

◆ exchange_correlation()

◆ exchange_correlation_potential_g()

◆ finalize()

◆ initialize()

◆ initialize_charge_density()

◆ initialize_representation()

◆ initialize_single_particle_states()

◆ initiate_mixer()

◆ input_density_for_mixing()

◆ is_iteration_converged()

◆ load_charge_density()

◆ load_effective_potential()

◆ log_iteration_energy()

◆ mix_density()

◆ number_of_bands()

◆ number_of_electrons()

◆ number_of_kpoint_states()

◆ offer_starting_charge_density()

◆ perform_iteration()

◆ potential_for_spin()

◆ prepare_hamiltonian()

◆ real_space_potential()

◆ report_convergence()

◆ report_convergence_details()

◆ report_first_iteration_details()

◆ report_iteration()

◆ report_non_convergence()

◆ restore_density_at_convergence()

◆ scf_history()

◆ set_diagonalization_tolerance()

◆ set_diagonalizer_tolerance()

◆ snapshot_output_density()

◆ solve_single_particle_states()

◆ symmetrize_density()

◆ synchronize_smooth_density_from_mixed()

◆ total_energy()

◆ total_potential_g()

◆ update_effective_potential()

◆ update_occupations()

Member Data Documentation

◆ charge_density_g_

◆ charge_density_real_

◆ config_

◆ density_residual_

◆ diagonalizer_tolerance_

◆ exchange_correlation_

◆ exchange_correlation_functional_

◆ exchange_correlation_potential_g_

◆ first_iteration_rediag_done_

◆ has_preloaded_charge_density_

◆ has_preloaded_effective_potential_

◆ methfessel_paxton_order_

◆ mixer_

◆ mixing_beta_

◆ mixing_history_size_

◆ mixing_mode_

◆ mixing_preconditioning_