#include <init.hpp>
Inheritance diagram for q3::PlanewaveHamiltonianApplicator:Public Member Functions | |
| virtual | ~PlanewaveHamiltonianApplicator ()=default |
| virtual void | apply_batch (const Complex *input_wavefunctions, Complex *output_hamiltonian_wavefunctions, int number_of_vectors)=0 |
| virtual bool | gamma_origin_is_local_current () const |
| virtual const q3::Matrix< Complex > * | get_cached_projectors (int kpoint_index) const |
| virtual void | invalidate_smooth_potential_cache ()=0 |
| virtual bool | is_gamma_only_current () const |
| virtual bool | is_smooth_potential_cache_valid () const |
| virtual 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)=0 |
| virtual void | set_cached_hubbard_projectors (int kpoint_index, const q3::Matrix< Complex > *projectors) |
| virtual void | set_cached_projectors (int kpoint_index, const q3::Matrix< Complex > *projectors) |
| virtual void | set_hubbard_d_matrix (const std::vector< Complex > *dense_d_matrix_column_major) |
| void | set_spin_channel (int spin_channel) |
| int | spin_channel () const |
| virtual void | update_potential (const std::vector< Real > &real_space_potential)=0 |
Protected Attributes | |
| int | spin_channel_ {0} |
| Spin channel the current potential and D belong to; 0 when unpolarized. | |
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virtualdefault |
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pure virtual |
Apply H|ψ⟩ in double precision (FP64) to a batch of vectors.
Only takes data that changes per Davidson iteration: the wavefunctions and their output. All other context (potential, k-point data, projectors) was configured via update_potential() and prepare_kpoint().
Implemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
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inlinevirtual |
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 in q3::SerialPlanewaveHamiltonianApplicator.
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inlinevirtual |
Get pre-computed KB projectors for a specific k-point, or nullptr if none. Default: nullptr (no cached projectors).
Reimplemented in q3::SerialPlanewaveHamiltonianApplicator, and q3::GPUPlanewaveHamiltonianApplicator.
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pure virtual |
Invalidate any cached smooth potential. Called when the effective potential changes (e.g., at start of each SCF iteration).
Implemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
Referenced by q3::PlanewaveDavidsonDiagonalizer::invalidate_smooth_potential_cache(), and set_spin_channel().
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inlinevirtual |
Whether the current k-point uses gamma-only half-sphere G-vectors. Default: false.
Reimplemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
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inlinevirtual |
Whether the smooth potential cache is currently valid. Default: false (conservative — forces recomputation).
Reimplemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
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pure virtual |
Configure for a specific k-point. Must be called before apply_batch(). Sets up k+G vectors, kinetic factors, KB projectors, FFT mappings. For GPU implementations, copies per-kpoint data to GPUDeviceBuffer.
Implemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
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inlinevirtual |
Set pre-computed DFT+U (Hubbard) atomic-orbital projectors for a specific k-point. Geometry-only (like KB projectors): set once per k-point at SCF setup. Default: no-op – only the CPU serial applicator implements DFT+U (v1: NC + CPU only).
Reimplemented in q3::SerialPlanewaveHamiltonianApplicator.
Definition at line 141 of file init.hpp.
Referenced by q3::PlanewaveDavidsonDiagonalizer::set_cached_hubbard_projectors().
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inlinevirtual |
Set pre-computed KB projectors for a specific k-point. Default: no-op (implementations that cache projectors override this).
Reimplemented in q3::SerialPlanewaveHamiltonianApplicator, and q3::GPUPlanewaveHamiltonianApplicator.
Definition at line 131 of file init.hpp.
Referenced by q3::PlanewaveDavidsonDiagonalizer::set_cached_projectors().
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inlinevirtual |
Set the dense block-diagonal Hubbard D-matrix (Dudarev V_U coefficients), spanning all Hubbard-active orbitals across all manifolds. Column-major (Fortran/BLAS convention), dimension total_hubbard_orbitals x total_hubbard_orbitals. Unlike the KB D-matrix (fixed, lazily built from geometry), this depends on the occupation matrix and is refreshed once per SCF iteration (not per k-point). Default: no-op.
Reimplemented in q3::SerialPlanewaveHamiltonianApplicator.
Definition at line 154 of file init.hpp.
Referenced by q3::PlanewaveDavidsonDiagonalizer::set_hubbard_d_matrix().
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inline |
Which spin channel the following applications belong to.
The nonlocal D matrix is spin-dependent for ultrasoft and PAW — D_ij = D_ion + ∫v_eff·Q_ij, and v_eff differs between channels — so applying H needs to know which channel it is in. The caller sets this beside update_potential, which already receives that channel's potential; the cached dense D is dropped whenever it changes, since it was built for the other channel.
Unpolarized runs never call it and stay on channel 0.
Definition at line 74 of file init.hpp.
References invalidate_smooth_potential_cache(), spin_channel(), and spin_channel_.
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inline |
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pure virtual |
Update the effective potential for a new SCF iteration. Must be called before prepare_kpoint() / apply_batch().
Internally computes the smooth-grid potential (FFT → filter → inverse FFT) and caches the result. For GPU implementations, copies the smooth potential to a GPUDeviceBuffer.
Implemented in q3::GPUPlanewaveHamiltonianApplicator, and q3::SerialPlanewaveHamiltonianApplicator.
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protected |
Spin channel the current potential and D belong to; 0 when unpolarized.
Definition at line 160 of file init.hpp.
Referenced by set_spin_channel(), and spin_channel().
1.9.8 
