madness::Atom Class Reference

#include <molecule.h>

Inheritance diagram for madness::Atom:

Public Member Functions
	Atom (double x, double y, double z, double q, unsigned int atomic_number)
	Atom (const Atom &a)
	Atom ()
	Default construct makes a zero charge ghost atom at origin. More...
madness::Vector< double, 3 >	get_coords () const
template<typename Archive >
void	serialize (Archive &ar)

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

Constructor & Destructor Documentation

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

inlineexplicit

madness::Atom::Atom ( const Atom &  a )

inline

madness::Atom::Atom ( )

inline

Default construct makes a zero charge ghost atom at origin.

Member Function Documentation

madness::Vector<double,3> madness::Atom::get_coords ( ) const

inline

References madness::vec().

Referenced by madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), madness::GTHPseudopotential< double >::make_pseudo_potential(), and madness::MolecularDerivativeFunctor::special_points().

template<typename Archive >

void madness::Atom::serialize ( Archive &  ar )

inline

References atomic_number.

Member Data Documentation

unsigned int madness::Atom::atomic_number

Atomic number.

Referenced by madness::GTHPseudopotential< double >::apply_potential(), madness::GTHPseudopotential< double >::apply_potential_simple(), madness::AtomicBasisSet::atoms_to_bfn(), AtomicBasisSet::atoms_to_bfn(), madness::AtomicBasisSet::basisfn_to_atom(), AtomicBasisSet::basisfn_to_atom(), madness::PotentialManager::core_projection(), madness::SCF::core_projection(), madness::PotentialManager::core_projector_derivative(), madness::SCF::core_projector_derivative(), madness::AtomicBasisSet::eval(), AtomicBasisSet::eval(), madness::AtomicBasisSet::eval_guess_density(), AtomicBasisSet::eval_guess_density(), madness::AtomicBasisSet::get_atomic_basis_function(), AtomicBasisSet::get_atomic_basis_function(), madness::GTHPseudopotential< double >::load_pseudo_from_file(), madness::GTHPseudopotential< double >::make_pseudo_potential(), madness::AtomicBasisSet::nbf(), AtomicBasisSet::nbf(), madness::operator<<(), operator<<(), madness::AtomicBasisSet::print(), AtomicBasisSet::print(), madness::AtomicBasisSet::print_anal(), AtomicBasisSet::print_anal(), and serialize().

double madness::Atom::q

Coordinates and charge in atomic units.

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

double madness::Atom::x

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), madness::SCF::derivatives(), madness::AtomicBasisSet::eval(), AtomicBasisSet::eval(), madness::AtomicBasisSet::eval_guess_density(), AtomicBasisSet::eval_guess_density(), madness::Molecule::get_all_coords(), madness::Molecule::get_all_coords_vec(), madness::AtomicBasisSet::get_atomic_basis_function(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), make_nuclear_charge_density_individual(), madness::operator<<(), operator<<(), and test_nuclear_potential_big_unit_cell().

double madness::Atom::y

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), madness::SCF::derivatives(), madness::AtomicBasisSet::eval(), AtomicBasisSet::eval(), madness::AtomicBasisSet::eval_guess_density(), AtomicBasisSet::eval_guess_density(), madness::Molecule::get_all_coords(), madness::Molecule::get_all_coords_vec(), madness::AtomicBasisSet::get_atomic_basis_function(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), make_nuclear_charge_density_individual(), madness::operator<<(), operator<<(), and test_nuclear_potential_big_unit_cell().

double madness::Atom::z

Referenced by compute_madelung_energy(), compute_madelung_energy_PWSCF(), madness::SCF::derivatives(), madness::AtomicBasisSet::eval(), AtomicBasisSet::eval(), madness::AtomicBasisSet::eval_guess_density(), AtomicBasisSet::eval_guess_density(), madness::Molecule::get_all_coords(), madness::Molecule::get_all_coords_vec(), madness::AtomicBasisSet::get_atomic_basis_function(), AtomicBasisSet::get_atomic_basis_function(), make_nuclear_charge_density(), madness::Solver< T, NDIM >::make_nuclear_charge_density_impl(), make_nuclear_charge_density_individual(), madness::operator<<(), operator<<(), and test_nuclear_potential_big_unit_cell().

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

• chem/molecule.h