#include <init.hpp>
Inheritance diagram for q3::UltrasoftPseudopotentialOverlapOperator:
Public Member Functions | |
| void | apply (int number_of_plane_waves, const Complex *wavefunction, Complex *overlap_wavefunction) const override |
| void | apply_batch (int number_of_plane_waves, int number_of_vectors, const Complex *wavefunctions, Complex *overlap_wavefunctions) const override |
| void | build_dense_matrix (int number_of_plane_waves, std::vector< Complex > &overlap_matrix) const override |
| bool | is_identity () const override |
| PseudopotentialOverlapOperator (const Crystal &crystal_structure, const NormConservingPlanewaveKohnShamQuantumSystem &quantum_system, const Matrix< Complex > &kleinman_bylander_potential, const execution::ExecutionPolicy &execution_policy) | |
| Public Member Functions inherited from q3::PseudopotentialOverlapOperator | |
| PseudopotentialOverlapOperator (const Crystal &crystal_structure, const NormConservingPlanewaveKohnShamQuantumSystem &quantum_system, const Matrix< Complex > &kleinman_bylander_potential, const execution::ExecutionPolicy &execution_policy) | |
| Public Member Functions inherited from q3::OverlapOperator | |
| virtual | ~OverlapOperator ()=default |
Additional Inherited Members | |
| Protected Attributes inherited from q3::PseudopotentialOverlapOperator | |
| const Crystal & | crystal_structure_ |
| const execution::ExecutionPolicy & | execution_policy_ |
| const Matrix< Complex > & | kleinman_bylander_potential_ |
| const NormConservingPlanewaveKohnShamQuantumSystem & | quantum_system_ |
Detailed Description
Member Function Documentation
◆ apply()
|
inlineoverridevirtual |
G = 0 correction: the origin is removed from the double count on the rank whose plane-wave list begins with it, and nowhere else.
Reimplemented from q3::PseudopotentialOverlapOperator.
Definition at line 34 of file init.hpp.
References q3::PlanewaveKohnShamQuantumSystem::basis(), q3::Matrix< T >::data(), q3::blas::dgemv_(), q3::PseudopotentialOverlapOperator::execution_policy_, q3::PlanewaveBasis::gamma_origin_is_local(), q3::PlanewaveBasis::is_gamma_only(), q3::PseudopotentialOverlapOperator::kleinman_bylander_potential_, q3::PseudopotentialOverlapOperator::quantum_system_, q3::execution::ExecutionPolicy::reduce_within_group(), q3::Matrix< T >::rows(), and q3::blas::zgemv_().
◆ apply_batch()
|
inlineoverridevirtual |
Efficient batched S|ψ⟩ for ultrasoft pseudopotentials.
Uses zgemm for computing all <β|ψ> projections across all vectors at once, then applies the q-matrix and adds back via zgemm.
Step 1: Compute all projections projector_overlaps(total_projectors, number_of_vectors) = β^H × ψ
G = 0 correction: the origin is removed from the double count on the rank whose plane-wave list begins with it, and nowhere else.
Step 2: Apply q-matrix: projector_overlaps_with_q_matrix(i, vec) = Σ_j q_ij * projector_overlaps(j, vec)
Reimplemented from q3::OverlapOperator.
Definition at line 176 of file init.hpp.
References q3::PlanewaveKohnShamQuantumSystem::basis(), q3::Matrix< T >::data(), q3::blas::dgemm_(), q3::PseudopotentialOverlapOperator::execution_policy_, q3::PlanewaveBasis::gamma_origin_is_local(), q3::PlanewaveBasis::is_gamma_only(), q3::PseudopotentialOverlapOperator::kleinman_bylander_potential_, q3::PseudopotentialOverlapOperator::quantum_system_, q3::execution::ExecutionPolicy::reduce_within_group(), q3::Matrix< T >::rows(), and q3::blas::zgemm_().
◆ build_dense_matrix()
|
inlineoverridevirtual |
Build the dense overlap matrix S for the norm-conserving case.
For norm-conserving pseudopotentials, the plane-wave basis is orthonormal so the overlap matrix is the identity: S = I.
Reimplemented from q3::PseudopotentialOverlapOperator.
Definition at line 335 of file init.hpp.
References q3::NormConservingPlanewaveBasis::beta_angular_momentum(), q3::PseudopotentialOverlapOperator::crystal_structure_, q3::math::tolerances::d_matrix_element_threshold, q3::harmonic_order_sequence(), q3::PseudopotentialOverlapOperator::kleinman_bylander_potential_, q3::Crystal::number_of_atoms(), q3::NormConservingPlanewaveBasis::number_of_projectors(), q3::NormConservingPlanewaveKohnShamQuantumSystem::pseudopotential_basis(), q3::PseudopotentialOverlapOperator::quantum_system_, and q3::Crystal::species_type_index().
◆ is_identity()
|
inlineoverridevirtual |
Returns true if S = I (norm-conserving case). When true, Davidson can skip S·ψ ZGEMM and S_sub construction.
Reimplemented from q3::PseudopotentialOverlapOperator.
◆ PseudopotentialOverlapOperator()
|
inline |
The documentation for this class was generated from the following file:
- src/layer_4_computation/diagonalizer/planewave/internal/overlap/pseudopotential/ultrasoft/init.hpp
