Coulomb Namespace Reference

Namespaces
namespace	traits

Classes
class	Actor
struct	EventOnObservableCalc
struct	LongRangeEnergy
struct	LongRangeForce
struct	LongRangePressure
struct	ShortRangeCutoff
struct	ShortRangeEnergyKernel
struct	ShortRangeForceCorrectionsKernel
struct	ShortRangeForceKernel
struct	ShortRangePressureKernel
struct	Solver

Typedefs
using	ElectrostaticsActor = std::variant< std::shared_ptr< DebyeHueckel >, std::shared_ptr< CoulombP3M >, std::shared_ptr< ElectrostaticLayerCorrection >, std::shared_ptr< CoulombMMM1D >, std::shared_ptr< CoulombScafacos >, std::shared_ptr< ReactionField > >
using	ElectrostaticsExtension = std::variant< std::shared_ptr< ICCStar > >

Functions
void	check_charge_neutrality (System::System const &system, double relative_tolerance)
	Check if the system is charge-neutral.
Solver const &	get_coulomb ()
static auto	calc_charge_excess_ratio (std::vector< double > const &charges)
	Compute the net charge rescaled by the smallest non-zero charge.

Typedef Documentation

ElectrostaticsActor

using Coulomb::ElectrostaticsActor = typedef std::variant<std::shared_ptr<DebyeHueckel>, std::shared_ptr<CoulombP3M>, std::shared_ptr<ElectrostaticLayerCorrection>, std::shared_ptr<CoulombMMM1D>, std::shared_ptr<CoulombScafacos>, std::shared_ptr<ReactionField> >

Definition at line 47 of file coulomb.hpp.

ElectrostaticsExtension

using Coulomb::ElectrostaticsExtension = typedef std::variant<std::shared_ptr<ICCStar> >

Definition at line 59 of file coulomb.hpp.

Function Documentation

calc_charge_excess_ratio()

static auto Coulomb::calc_charge_excess_ratio ( std::vector< double > const &  charges )

static

Compute the net charge rescaled by the smallest non-zero charge.

Definition at line 270 of file coulomb.cpp.

Referenced by check_charge_neutrality().

check_charge_neutrality()

void Coulomb::check_charge_neutrality	(	System::System const &	system,
		double	relative_tolerance
	)

Check if the system is charge-neutral.

Definition at line 287 of file coulomb.cpp.

References calc_charge_excess_ratio(), System::System::cell_structure, comm_cart, and this_node.

Referenced by Coulomb::Actor< Class >::sanity_checks_charge_neutrality().

get_coulomb()

Solver const & Coulomb::get_coulomb

(

)

Definition at line 66 of file coulomb.cpp.

References System::System::coulomb, and System::get_system().

Referenced by calc_long_range_forces(), recalc_maximal_cutoff(), and thole_pair_energy().