#include <serial.hpp>

Inheritance diagram for q3::SerialPlanewaveHamiltonianApplicator:

Public Member Functions
	SerialPlanewaveHamiltonianApplicator (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const KPointsGrid &kpoint_grid, const NormConservingPlanewaveKohnShamQuantumSystem &pseudopotential_quantum_system, const execution::ExecutionPolicy &execution_policy)

void	apply_batch (const Complex input_wavefunctions, Complex output_hamiltonian_wavefunctions, int number_of_vectors) override

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

const std::vector< int > &	g_to_fft_mapping () const

bool	gamma_origin_is_local_current () const override

const q3::Matrix< Complex > *	get_cached_projectors (int kpoint_index) const override

void	invalidate_smooth_potential_cache () override

bool	is_gamma_only_current () const override

bool	is_smooth_potential_cache_valid () const override

const std::vector< int > &	minus_g_to_fft_mapping () const

void	prepare_kpoint (int kpoint_index, int number_of_plane_waves, const std::vector< int > &g_vector_indices, const std::vector< Real > &kinetic_energy_squared) override

void	set_cached_hubbard_projectors (int kpoint_index, const q3::Matrix< Complex > *projectors) override

void	set_cached_projectors (int kpoint_index, const q3::Matrix< Complex > *projectors) override

void	set_hubbard_d_matrix (const std::vector< Complex > *dense_d_matrix_column_major) override

void	update_potential (const std::vector< Real > &real_space_potential) override

Public Member Functions inherited from q3::PlanewaveHamiltonianApplicator
virtual	~PlanewaveHamiltonianApplicator ()=default

void	set_spin_channel (int spin_channel)

int	spin_channel () const

Additional Inherited Members
Protected Attributes inherited from q3::PlanewaveHamiltonianApplicator
int	spin_channel_ {0}
	Spin channel the current potential and D belong to; 0 when unpolarized.

Detailed Description

Definition at line 39 of file serial.hpp.

Constructor & Destructor Documentation

◆ SerialPlanewaveHamiltonianApplicator()

q3::SerialPlanewaveHamiltonianApplicator::SerialPlanewaveHamiltonianApplicator	(	const Crystal &	crystal_structure,
		const PlanewaveBasis &	planewave_basis,
		const KPointsGrid &	kpoint_grid,
		const NormConservingPlanewaveKohnShamQuantumSystem &	pseudopotential_quantum_system,
		const execution::ExecutionPolicy &	execution_policy
	)

inline

Construct with run-constant planewave context. All references must outlive this object.

Definition at line 45 of file serial.hpp.

Member Function Documentation

◆ apply_batch()

void q3::SerialPlanewaveHamiltonianApplicator::apply_batch	(	const Complex *	input_wavefunctions,
		Complex *	output_hamiltonian_wavefunctions,
		int	number_of_vectors
	)

inlineoverridevirtual

Apply H|ψ⟩ to a batch of vectors using the cached potential and k-point data.

With bands distributed, each rank applies H to its own contiguous slice of the batch and one allgather completes the output. Every rank holds whole coefficient vectors here, so each transform is local and serial – unlike the reciprocal-space split, where the transform is collective and no rank gets to skip one.

Falls back to applying the whole batch when there are fewer vectors than ranks: below that the split leaves ranks idle while still paying for the allgather.

Implements q3::PlanewaveHamiltonianApplicator.

Definition at line 112 of file serial.hpp.

References q3::execution::ExecutionPolicy::allgather_across_bands(), q3::execution::ExecutionPolicy::band_distribution_rank_index(), q3::execution::ExecutionPolicy::band_distribution_size(), and q3::execution::partition_bands().

◆ cached_scaled_potential()

const std::vector< Real > & q3::SerialPlanewaveHamiltonianApplicator::cached_scaled_potential ( ) const

inline

Access the cached scaled potential (pre-divided by N_smooth).

Definition at line 177 of file serial.hpp.

◆ g_to_fft_mapping()

const std::vector< int > & q3::SerialPlanewaveHamiltonianApplicator::g_to_fft_mapping ( ) const

inline

Access the G-to-FFT mapping for the current k-point.

Definition at line 184 of file serial.hpp.

◆ gamma_origin_is_local_current()

bool q3::SerialPlanewaveHamiltonianApplicator::gamma_origin_is_local_current ( ) const

inlineoverridevirtual

Whether this rank's plane-wave list for the current k-point begins with G = 0, so that the gamma trick's origin correction belongs to it. True whenever the coefficients are replicated; under a reciprocal-space distribution exactly one rank answers true. Meaningful only when is_gamma_only_current().

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 202 of file serial.hpp.

◆ get_cached_projectors()

const q3::Matrix< Complex > * q3::SerialPlanewaveHamiltonianApplicator::get_cached_projectors ( int kpoint_index ) const

inlineoverridevirtual

Get pre-computed KB projectors for the current k-point, or nullptr if none.

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 221 of file serial.hpp.

◆ invalidate_smooth_potential_cache()

void q3::SerialPlanewaveHamiltonianApplicator::invalidate_smooth_potential_cache ( )

inlineoverridevirtual

Invalidate any cached smooth potential. Called when the effective potential changes (e.g., at start of each SCF iteration).

Implements q3::PlanewaveHamiltonianApplicator.

Definition at line 159 of file serial.hpp.

◆ is_gamma_only_current()

bool q3::SerialPlanewaveHamiltonianApplicator::is_gamma_only_current ( ) const

inlineoverridevirtual

Whether the current k-point uses gamma-only half-sphere G-vectors.

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 198 of file serial.hpp.

◆ is_smooth_potential_cache_valid()

bool q3::SerialPlanewaveHamiltonianApplicator::is_smooth_potential_cache_valid ( ) const

inlineoverridevirtual

Whether the smooth potential cache is currently valid.

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 170 of file serial.hpp.

◆ minus_g_to_fft_mapping()

const std::vector< int > & q3::SerialPlanewaveHamiltonianApplicator::minus_g_to_fft_mapping ( ) const

inline

Access the minus-G-to-FFT mapping for gamma-only calculations.

Definition at line 191 of file serial.hpp.

◆ prepare_kpoint()

void q3::SerialPlanewaveHamiltonianApplicator::prepare_kpoint	(	int	kpoint_index,
		int	number_of_plane_waves,
		const std::vector< int > &	g_vector_indices,
		const std::vector< Real > &	kinetic_energy_squared
	)

inlineoverridevirtual

Configure for a specific k-point. Pre-computes G-vector → FFT grid index mappings and caches kinetic energy.

Implements q3::PlanewaveHamiltonianApplicator.

Definition at line 95 of file serial.hpp.

References q3::PlanewaveBasis::gamma_origin_is_local(), and q3::PlanewaveBasis::is_gamma_only().

◆ set_cached_hubbard_projectors()

void q3::SerialPlanewaveHamiltonianApplicator::set_cached_hubbard_projectors	(	int	kpoint_index,
		const q3::Matrix< Complex > *	projectors
	)

inlineoverridevirtual

Set pre-computed DFT+U (Hubbard) atomic-orbital projectors for a specific k-point. Geometry-only, set once per k-point at SCF setup (mirrors set_cached_projectors).

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 232 of file serial.hpp.

◆ set_cached_projectors()

void q3::SerialPlanewaveHamiltonianApplicator::set_cached_projectors	(	int	kpoint_index,
		const q3::Matrix< Complex > *	projectors
	)

inlineoverridevirtual

Set pre-computed KB projectors for a specific k-point. If set, apply_batch() will use these instead of recomputing them.

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 210 of file serial.hpp.

◆ set_hubbard_d_matrix()

void q3::SerialPlanewaveHamiltonianApplicator::set_hubbard_d_matrix ( const std::vector< Complex > * dense_d_matrix_column_major )

inlineoverridevirtual

Set the dense block-diagonal Hubbard D-matrix. Refreshed once per SCF iteration by the caller – unlike the KB D-matrix, this is never lazily rebuilt here (it depends on the occupation matrix, which this class has no way to compute).

Reimplemented from q3::PlanewaveHamiltonianApplicator.

Definition at line 245 of file serial.hpp.

◆ update_potential()

void q3::SerialPlanewaveHamiltonianApplicator::update_potential ( const std::vector< Real > & real_space_potential )

inlineoverridevirtual

Update the effective potential for a new SCF iteration.

Restricts the potential from the dense grid to the smooth grid via G-space truncation, then pre-scales by 1/N_smooth for the local potential application.

For task-group band distribution: Allgather the slab-local potential into a full-grid potential so each rank can do serial FFTs.

Implements q3::PlanewaveHamiltonianApplicator.

Definition at line 63 of file serial.hpp.

References q3::execution::ExecutionPolicy::allgather_within_group(), q3::PlanewaveBasis::fft_wave(), q3::execution::ExecutionPolicy::group_size(), q3::FFTGrid::local_grid_points(), and q3::FFTGrid::total_grid_points().

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

src/layer_4_computation/diagonalizer/planewave/internal/hamiltonian_applicator/serial.hpp

Public Member Functions

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SerialPlanewaveHamiltonianApplicator()

Member Function Documentation

◆ apply_batch()

◆ cached_scaled_potential()

◆ g_to_fft_mapping()

◆ gamma_origin_is_local_current()

◆ get_cached_projectors()

◆ invalidate_smooth_potential_cache()

◆ is_gamma_only_current()

◆ is_smooth_potential_cache_valid()

◆ minus_g_to_fft_mapping()

◆ prepare_kpoint()

◆ set_cached_hubbard_projectors()

◆ set_cached_projectors()

◆ set_hubbard_d_matrix()

◆ update_potential()