Quantum 3xplorer (Q3)
An AI-native quantum simulation engine
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Public Attributes | List of all members
q3::PlanewaveMemoryEstimateInputs Struct Reference

#include <memory_estimate.hpp>

Public Attributes

int davidson_basis_expansion_factor = 2
 
bool diagonalizer_is_davidson = true
 False for the direct solver, which holds no Davidson workspace.
 
std::int64_t fft_rho_grid_points = 0
 
std::int64_t fft_wave_grid_points = 0
 
int local_number_of_kpoint_states = 1
 
int max_plane_waves_per_kpoint = 0
 
int mixing_history_depth = 0
 
int number_of_atomic_orbitals = 0
 
int number_of_atoms = 0
 
int number_of_bands = 0
 
int number_of_g_vectors = 0
 
int number_of_projectors = 0
 
int number_of_spin_components = 1
 
bool overlap_is_identity = false
 False for ultrasoft and PAW, where S is not the identity and is stored.
 

Detailed Description

The dimensions an estimate needs, gathered from the basis, the pseudopotential and the solver configuration.

Definition at line 38 of file memory_estimate.hpp.

Member Data Documentation

◆ davidson_basis_expansion_factor

int q3::PlanewaveMemoryEstimateInputs::davidson_basis_expansion_factor = 2

Definition at line 50 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ diagonalizer_is_davidson

bool q3::PlanewaveMemoryEstimateInputs::diagonalizer_is_davidson = true

False for the direct solver, which holds no Davidson workspace.

Definition at line 54 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ fft_rho_grid_points

std::int64_t q3::PlanewaveMemoryEstimateInputs::fft_rho_grid_points = 0

Definition at line 48 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ fft_wave_grid_points

std::int64_t q3::PlanewaveMemoryEstimateInputs::fft_wave_grid_points = 0

Definition at line 49 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ local_number_of_kpoint_states

int q3::PlanewaveMemoryEstimateInputs::local_number_of_kpoint_states = 1

Definition at line 46 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ max_plane_waves_per_kpoint

int q3::PlanewaveMemoryEstimateInputs::max_plane_waves_per_kpoint = 0

Definition at line 40 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ mixing_history_depth

int q3::PlanewaveMemoryEstimateInputs::mixing_history_depth = 0

Definition at line 47 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_atomic_orbitals

int q3::PlanewaveMemoryEstimateInputs::number_of_atomic_orbitals = 0

Definition at line 43 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_atoms

int q3::PlanewaveMemoryEstimateInputs::number_of_atoms = 0

Definition at line 44 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_bands

int q3::PlanewaveMemoryEstimateInputs::number_of_bands = 0

Definition at line 39 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_g_vectors

int q3::PlanewaveMemoryEstimateInputs::number_of_g_vectors = 0

Definition at line 41 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_projectors

int q3::PlanewaveMemoryEstimateInputs::number_of_projectors = 0

Definition at line 42 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ number_of_spin_components

int q3::PlanewaveMemoryEstimateInputs::number_of_spin_components = 1

Definition at line 45 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

◆ overlap_is_identity

bool q3::PlanewaveMemoryEstimateInputs::overlap_is_identity = false

False for ultrasoft and PAW, where S is not the identity and is stored.

Definition at line 52 of file memory_estimate.hpp.

Referenced by q3::PlanewaveMemoryEstimate::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::report_memory_estimate().

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