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Classes | Public Member Functions | List of all members
q3::LocalPotentialTable Class Reference

#include <local_potential_table.hpp>

Public Member Functions

 LocalPotentialTable ()=default
 
void initialize (const UniformQGrid &q_grid, const PseudopotentialSet &pseudopotential_set, const std::vector< int > &mesh_sizes, Real cell_volume, int number_of_species_types)
 
Real interpolate (int species_type_index, Real q_value) const
 
Real interpolate_derivative (int species_type_index, Real q_value) const
 
const UniformQGrid & q_grid () const
 

Detailed Description

Definition at line 33 of file local_potential_table.hpp.

Constructor & Destructor Documentation

◆ LocalPotentialTable()

q3::LocalPotentialTable::LocalPotentialTable ( )
default

Member Function Documentation

◆ initialize()

void q3::LocalPotentialTable::initialize ( const UniformQGrid &  q_grid,
const PseudopotentialSet &  pseudopotential_set,
const std::vector< int > &  mesh_sizes,
Real  cell_volume,
int  number_of_species_types 
)
inline

Initialize the table by evaluating the short-range part of V_loc(q) on a uniform q-grid for each species.

Definition at line 41 of file local_potential_table.hpp.

References q3::calculate_local_potential_at_q(), q3::calculate_local_potential_short_range_at_q(), q3::local_potential_is_tabulated_reciprocally(), q3::UniformQGrid::number_of_q_points, q_grid(), and q3::UniformQGrid::q_point_values().

Referenced by q3::NormConservingPlanewaveBasis::init().

◆ interpolate()

Real q3::LocalPotentialTable::interpolate ( int  species_type_index,
Real  q_value 
) const
inline

V_loc(q) for a given species at arbitrary q value: α_Z at q = 0, otherwise the interpolated short-range part plus the exact long-range part.

Definition at line 70 of file local_potential_table.hpp.

References q3::calculate_local_potential_long_range_at_q(), and q3::math::tolerances::zero_vector_magnitude_threshold.

Referenced by q3::NormConservingPlanewaveBasis::init(), and q3::NormConservingPlanewaveBasis::interpolate_local_potential().

◆ interpolate_derivative()

Real q3::LocalPotentialTable::interpolate_derivative ( int  species_type_index,
Real  q_value 
) const
inline

The derivative dV_loc/dq for a given species at arbitrary q value, assembled the same way.

Definition at line 83 of file local_potential_table.hpp.

References q3::calculate_local_potential_long_range_derivative_at_q().

Referenced by q3::NormConservingPlanewaveBasis::interpolate_local_potential_derivative().

◆ q_grid()

const UniformQGrid & q3::LocalPotentialTable::q_grid ( ) const
inline

Definition at line 90 of file local_potential_table.hpp.

Referenced by initialize().

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