Atom Class Reference

#include <mentity.h>

Public Member Functions
	Atom ()
	Default construct makes a zero charge ghost atom at origin.
	Atom (const Atom &a)
	Atom (double x, double y, double z, double q, unsigned int atomic_number)
template<typename Archive >
void	serialize (Archive &ar)

Public Attributes
unsigned int	atomic_number
	Atomic number.
double	q
	Coordinates and charge in atomic units.
double	x
double	y
double	z

Constructor & Destructor Documentation

Atom() [1/3]

Atom::Atom ( double  x, double  y, double  z, double  q, unsigned int  atomic_number  )

inline

Atom() [2/3]

Atom::Atom ( const Atom &  a )

inline

Atom() [3/3]

Atom::Atom ( )

inline

Default construct makes a zero charge ghost atom at origin.

Member Function Documentation

serialize()

template<typename Archive >

void Atom::serialize ( Archive &  ar )

inline

References atomic_number, q, x, y, and z.

Member Data Documentation

atomic_number

unsigned int Atom::atomic_number

Atomic number.

Referenced by AtomicBasisSet::atoms_to_bfn(), AtomicBasisSet::basisfn_to_atom(), AtomicBasisSet::eval(), AtomicBasisSet::eval_guess_density(), AtomicBasisSet::get_atomic_basis_function(), AtomicBasisSet::nbf(), operator<<(), AtomicBasisSet::print(), AtomicBasisSet::print_anal(), and serialize().

q

double Atom::q

Coordinates and charge in atomic units.

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), operator<<(), serialize(), and test_nuclear_potential_big_unit_cell().

x

double Atom::x

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), AtomicBasisSet::eval(), AtomicBasisSet::eval_guess_density(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), make_nuclear_charge_density_individual(), operator<<(), serialize(), and test_nuclear_potential_big_unit_cell().

y

double Atom::y

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), AtomicBasisSet::eval(), AtomicBasisSet::eval_guess_density(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), make_nuclear_charge_density_individual(), operator<<(), serialize(), and test_nuclear_potential_big_unit_cell().

z

double Atom::z

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), AtomicBasisSet::eval(), AtomicBasisSet::eval_guess_density(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), make_nuclear_charge_density_individual(), operator<<(), serialize(), and test_nuclear_potential_big_unit_cell().

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

• mentity.h