q3::WavefunctionTransformer Class Reference

#include <wavefunction_transformer.hpp>

Static Public Member Functions
static void	g_to_r (const GVectorsGrid &g_vectors_grid, const FFTGrid &fft_wave, const std::vector< Complex > &coefficients_g_space, const std::vector< int > &g_vector_indices, int number_of_plane_waves, std::vector< Complex > &coefficients_real_space)
static void	r_to_g (const GVectorsGrid &g_vectors_grid, const FFTGrid &fft_wave, const std::vector< Complex > &coefficients_real_space, const std::vector< int > &g_vector_indices, int number_of_plane_waves, std::vector< Complex > &coefficients_g_space)

Detailed Description

Definition at line 17 of file wavefunction_transformer.hpp.

Member Function Documentation

g_to_r()

static void q3::WavefunctionTransformer::g_to_r ( const GVectorsGrid &  g_vectors_grid, const FFTGrid &  fft_wave, const std::vector< Complex > &  coefficients_g_space, const std::vector< int > &  g_vector_indices, int  number_of_plane_waves, std::vector< Complex > &  coefficients_real_space  )

inlinestatic

With slab-aligned G-vectors, fft_grid_index MUST be >= 0 if the partitioning is correct. We keep the check as a safety measure but it should never trigger.

Definition at line 19 of file wavefunction_transformer.hpp.

References q3::FFTGrid::g_vector_to_fft_grid_index(), q3::GVectorsGrid::g_vectors(), q3::FFTGrid::inverse(), q3::FFTGrid::local_g_space_points(), and q3::FFTGrid::local_grid_points().

Referenced by q3::PlanewaveBasis::g_to_r().

r_to_g()

static void q3::WavefunctionTransformer::r_to_g ( const GVectorsGrid &  g_vectors_grid, const FFTGrid &  fft_wave, const std::vector< Complex > &  coefficients_real_space, const std::vector< int > &  g_vector_indices, int  number_of_plane_waves, std::vector< Complex > &  coefficients_g_space  )

inlinestatic

REDUNDANCY REMOVED: In band-parallel mode, G-space coefficients are now truly partitioned. Collectives like dot_product or the Hamiltonian application (kinetic) handle the reduction themselves. We no longer need to Allreduce the entire wavefunction after every FFT.

Definition at line 49 of file wavefunction_transformer.hpp.

References q3::FFTGrid::forward(), q3::FFTGrid::g_vector_to_fft_grid_index(), q3::GVectorsGrid::g_vectors(), q3::FFTGrid::local_g_space_points(), and q3::FFTGrid::local_grid_points().

Referenced by q3::PlanewaveBasis::r_to_g().

---

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

• src/layer_3_representation/basis/planewave/internal/transform/wavefunction_transformer.hpp