q3::EffectiveNonlocalPotential Class Reference

#include <effective_potential_non_local.hpp>

Inheritance diagram for q3::EffectiveNonlocalPotential:

Public Member Functions
virtual	~EffectiveNonlocalPotential ()=default
virtual std::vector< std::vector< Real > >	compute (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const std::vector< Complex > &total_potential_g) const =0

Detailed Description

Definition at line 28 of file effective_potential_non_local.hpp.

Constructor & Destructor Documentation

~EffectiveNonlocalPotential()

virtual q3::EffectiveNonlocalPotential::~EffectiveNonlocalPotential ( )

virtualdefault

Member Function Documentation

compute()

virtual std::vector< std::vector< Real > > q3::EffectiveNonlocalPotential::compute ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const std::vector< Complex > &  total_potential_g  ) const

pure virtual

Compute the effective D-matrix for all atoms.

Parameters

crystal_structure	Crystal structure with atom positions.
planewave_basis	Plane-wave basis set.
total_potential_g	Total effective potential V_eff(G).

Returns

effective_d_matrix[atom_index][projector_i * nproj + projector_j]

Implemented in q3::PlanewaveEffectiveNonlocalPotential.

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

• src/layer_3_representation/pseudopotential/ultrasoft/internal/effective_potential_non_local.hpp