class ExtendedFinnisSinclairCopper

Declaration

template <std::size_t DIM, std::size_t Noi>
class ExtendedFinnisSinclairCopper { /* full declaration omitted */ };

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:39

Templates

std::size_t DIM

std::size_t Noi

Method Overview

• public ExtendedFinnisSinclairCopper<DIM, Noi>()
• public double compute_electron_density_function(double r) const
• public double compute_electron_density_function_derivative(double r) const
• public double compute_embedding_function(double rho) const
• public double compute_embedding_function_derivative(double rho) const
• public double compute_pair_potential(double r) const
• public double compute_pair_potential_derivative(double r) const
• public double get_cluster_energy(const materials::ExtendedFinnisSinclairCopper::Point & atom, const int & neighbours, const materials::ExtendedFinnisSinclairCopper::NodalDataPoint &, const int &) const
• public void get_cluster_forces(int & forces, const materials::ExtendedFinnisSinclairCopper::Point & atom, const int & neighbours, const materials::ExtendedFinnisSinclairCopper::NodalDataPoint &, const int &) const
• public void get_concentration_forces(materials::ExtendedFinnisSinclairCopper::ConcentrationPoint &, int &, const materials::ExtendedFinnisSinclairCopper::Point &, const int &, const materials::ExtendedFinnisSinclairCopper::NodalDataPoint &, const int &) const
• public double get_equilibrium_energy()
• public materials::ExtendedFinnisSinclairInformation get_extended_finnis_sinclair_information() const

Methods

¶ExtendedFinnisSinclairCopper<DIM, Noi>()

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:47

¶double compute_electron_density_function(
    double r) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:127

Parameters

double r

¶double
compute_electron_density_function_derivative(
    double r) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:113

Parameters

double r

¶double compute_embedding_function(
    double rho) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:140

Parameters

double rho

¶double compute_embedding_function_derivative(
    double rho) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:144

Parameters

double rho

¶double compute_pair_potential(double r) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:86

Parameters

double r

¶double compute_pair_potential_derivative(
    double r) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:97

Parameters

double r

¶double get_cluster_energy(
    const materials::
        ExtendedFinnisSinclairCopper::Point& atom,
    const int& neighbours,
    const materials::
        ExtendedFinnisSinclairCopper::
            NodalDataPoint&,
    const int&) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:149

Parameters

const materials::ExtendedFinnisSinclairCopper:: Point& atom

const int& neighbours

const materials::ExtendedFinnisSinclairCopper:: NodalDataPoint&

const int&

¶void get_cluster_forces(
    int& forces,
    const materials::
        ExtendedFinnisSinclairCopper::Point& atom,
    const int& neighbours,
    const materials::
        ExtendedFinnisSinclairCopper::
            NodalDataPoint&,
    const int&) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:178

Parameters

int& forces

const materials::ExtendedFinnisSinclairCopper:: Point& atom

const int& neighbours

const materials::ExtendedFinnisSinclairCopper:: NodalDataPoint&

const int&

¶void get_concentration_forces(
    materials::ExtendedFinnisSinclairCopper::
        ConcentrationPoint&,
    int&,
    const materials::
        ExtendedFinnisSinclairCopper::Point&,
    const int&,
    const materials::
        ExtendedFinnisSinclairCopper::
            NodalDataPoint&,
    const int&) const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:53

Parameters

materials::ExtendedFinnisSinclairCopper:: ConcentrationPoint&

int&

const materials::ExtendedFinnisSinclairCopper:: Point&

const int&

const materials::ExtendedFinnisSinclairCopper:: NodalDataPoint&

const int&

¶double get_equilibrium_energy()

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:59

¶materials::ExtendedFinnisSinclairInformation
get_extended_finnis_sinclair_information() const

Declared at: src/materials/src/include/materials/copper/copper_extended_finnis_sinclair.hpp:72