ElectrostaticLayerCorrection Struct Reference

#include <elc.hpp>

Inheritance diagram for ElectrostaticLayerCorrection:

Collaboration diagram for ElectrostaticLayerCorrection:

Public Types
using	BaseSolver = std::variant< std::shared_ptr< CoulombP3M > >

Public Member Functions
	ElectrostaticLayerCorrection (elc_data &&parameters, BaseSolver &&solver)
void	on_activation ()
void	on_boxl_change ()
	Recalculate all box-length-dependent parameters.
void	on_node_grid_change () const
void	on_periodicity_change () const
void	on_cell_structure_change ()
void	init ()
	Recalculate all derived parameters.
void	sanity_checks () const
std::optional< std::string >	veto_r_cut (double r_cut) const
	Veto real-space cutoff values that are incompatible with ELC.
Utils::Vector3d	pair_force (double q1q2, Utils::Vector3d const &d, double dist) const
double	pair_energy_correction (std::size_t p1, std::size_t p2, auto &aosoa, double q1q2) const
	Calculate short-range pair energy correction.
double	pair_energy_correction (Utils::Vector3d const &pos1, Utils::Vector3d const &pos2, double q1q2) const
	Calculate short-range pair energy correction.
void	add_pair_force_corrections (Utils::Vector3d const &pos1, Utils::Vector3d const &pos2, Utils::Vector3d &p1f_asym, Utils::Vector3d &p2f_asym, double q1q2) const
	Add short-range pair force corrections.
double	long_range_energy () const
	Calculate long-range electrostatic energy with corrections.
void	add_long_range_forces () const
	Accumulate long-range electrostatic forces with corrections.
Public Member Functions inherited from Coulomb::Actor< ElectrostaticLayerCorrection >
void	set_prefactor (double new_prefactor)
void	sanity_checks_charge_neutrality () const
Public Member Functions inherited from System::Leaf< Class >
void	bind_system (std::shared_ptr< System > const &system)
void	detach_system (std::shared_ptr< System > const &system)

Public Attributes
elc_data	elc
BoxGeometry *	m_box_geo
BaseSolver	base_solver
	Electrostatics solver that is adapted.
Public Attributes inherited from Coulomb::Actor< ElectrostaticLayerCorrection >
double	prefactor
	Electrostatics prefactor.
double	charge_neutrality_tolerance
	Relative tolerance for the charge excess during neutrality checks.

Additional Inherited Members
Static Public Attributes inherited from Coulomb::Actor< ElectrostaticLayerCorrection >
static auto constexpr	charge_neutrality_tolerance_default
Protected Member Functions inherited from System::Leaf< Class >
auto &	get_system ()
auto &	get_system () const
Protected Attributes inherited from System::Leaf< Class >
std::weak_ptr< System >	m_system

Detailed Description

Definition at line 191 of file elc.hpp.

Member Typedef Documentation

BaseSolver

using ElectrostaticLayerCorrection::BaseSolver = std::variant<std::shared_ptr<CoulombP3M> >

Definition at line 193 of file elc.hpp.

Constructor & Destructor Documentation

ElectrostaticLayerCorrection()

ElectrostaticLayerCorrection::ElectrostaticLayerCorrection	(	elc_data &&	parameters,
		BaseSolver &&	solver
	)

Definition at line 1117 of file elc.cpp.

Member Function Documentation

add_long_range_forces()

void ElectrostaticLayerCorrection::add_long_range_forces

(

)

const

Accumulate long-range electrostatic forces with corrections.

Definition at line 1252 of file elc.cpp.

References base_solver, ParticlePropertyRange::charge_range(), elc_data::dielectric_contrast_on, elc_data::dielectric_layers_self_forces(), elc, System::Leaf< Class >::get_system(), and ParticlePropertyRange::pos_range().

add_pair_force_corrections()

void ElectrostaticLayerCorrection::add_pair_force_corrections ( Utils::Vector3d const &  pos1, Utils::Vector3d const &  pos2, Utils::Vector3d &  p1f_asym, Utils::Vector3d &  p2f_asym, double  q1q2  ) const

inline

Add short-range pair force corrections.

Definition at line 339 of file elc.hpp.

References base_solver, elc_data::dielectric_contrast_on, elc_data::dielectric_layers_contribution(), elc, m_box_geo, and Utils::Vector< T, N >::norm().

init()

void ElectrostaticLayerCorrection::init ( )

inline

Recalculate all derived parameters.

Definition at line 249 of file elc.hpp.

long_range_energy()

double ElectrostaticLayerCorrection::long_range_energy

(

)

const

Calculate long-range electrostatic energy with corrections.

Definition at line 1209 of file elc.cpp.

References base_solver, ParticlePropertyRange::charge_range(), elc_data::dielectric_contrast_on, elc_data::dielectric_layers_self_energy(), elc, System::Leaf< Class >::get_system(), and ParticlePropertyRange::pos_range().

on_activation()

void ElectrostaticLayerCorrection::on_activation ( )

inline

Definition at line 203 of file elc.hpp.

References elc_data::dielectric_contrast_on, elc, System::Leaf< Class >::m_system, and Coulomb::Actor< ElectrostaticLayerCorrection >::sanity_checks_charge_neutrality().

on_boxl_change()

void ElectrostaticLayerCorrection::on_boxl_change ( )

inline

Recalculate all box-length-dependent parameters.

Definition at line 225 of file elc.hpp.

on_cell_structure_change()

void ElectrostaticLayerCorrection::on_cell_structure_change ( )

inline

Definition at line 238 of file elc.hpp.

References elc_data::dielectric_contrast_on, and elc.

on_node_grid_change()

void ElectrostaticLayerCorrection::on_node_grid_change ( ) const

inline

Definition at line 231 of file elc.hpp.

on_periodicity_change()

void ElectrostaticLayerCorrection::on_periodicity_change ( ) const

inline

Definition at line 234 of file elc.hpp.

pair_energy_correction() [1/2]

double ElectrostaticLayerCorrection::pair_energy_correction ( std::size_t  p1, std::size_t  p2, auto &  aosoa, double  q1q2  ) const

inline

Calculate short-range pair energy correction.

Definition at line 285 of file elc.hpp.

References base_solver, elc_data::dielectric_contrast_on, elc_data::dielectric_layers_contribution(), elc, m_box_geo, and Utils::Vector< T, N >::norm().

pair_energy_correction() [2/2]

double ElectrostaticLayerCorrection::pair_energy_correction ( Utils::Vector3d const &  pos1, Utils::Vector3d const &  pos2, double  q1q2  ) const

inline

Calculate short-range pair energy correction.

Definition at line 312 of file elc.hpp.

References base_solver, elc_data::dielectric_contrast_on, elc_data::dielectric_layers_contribution(), elc, m_box_geo, and Utils::Vector< T, N >::norm().

pair_force()

Utils::Vector3d ElectrostaticLayerCorrection::pair_force ( double  q1q2, Utils::Vector3d const &  d, double  dist  ) const

inline

Definition at line 276 of file elc.hpp.

References base_solver.

sanity_checks()

void ElectrostaticLayerCorrection::sanity_checks ( ) const

inline

Definition at line 256 of file elc.hpp.

References Coulomb::Actor< ElectrostaticLayerCorrection >::sanity_checks_charge_neutrality().

veto_r_cut()

std::optional< std::string > ElectrostaticLayerCorrection::veto_r_cut ( double  r_cut ) const

inline

Veto real-space cutoff values that are incompatible with ELC.

When ELC is used with dielectric contrasts, the short-range cutoff needs to be smaller than the gap size to allow placement of the image charges.

Definition at line 269 of file elc.hpp.

References elc_data::dielectric_contrast_on, elc, and elc_data::gap_size.

Member Data Documentation

base_solver

BaseSolver ElectrostaticLayerCorrection::base_solver

Electrostatics solver that is adapted.

Definition at line 199 of file elc.hpp.

Referenced by add_long_range_forces(), add_pair_force_corrections(), long_range_energy(), pair_energy_correction(), pair_energy_correction(), and pair_force().

elc

elc_data ElectrostaticLayerCorrection::elc

Definition at line 195 of file elc.hpp.

Referenced by add_long_range_forces(), add_pair_force_corrections(), long_range_energy(), on_activation(), on_cell_structure_change(), pair_energy_correction(), pair_energy_correction(), and veto_r_cut().

m_box_geo

BoxGeometry* ElectrostaticLayerCorrection::m_box_geo

Definition at line 196 of file elc.hpp.

Referenced by add_pair_force_corrections(), pair_energy_correction(), and pair_energy_correction().

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

• elc.hpp
• elc.cpp