madness::AtomicData Struct Reference

#include <atomutil.h>

Public Attributes
const unsigned int	atomic_number
const double	covalent_radius
	Covalent radii stolen without shame from NWChem. More...
const int	isotope_number
const double	mass
	the atomic mass More...
const double	nuclear_gaussian_exponent
	Exponential parameter in the Gaussian Model (in atomic units). More...
const double	nuclear_half_charge_radius
	Half charge radius in the Fermi Model (in atomic units). More...
const double	nuclear_radius
	Radius of the nucleus for the finite nucleus models (in atomic units). More...
const char *const	symbol
const char *const	symbol_lowercase

Member Data Documentation

atomic_number

const unsigned int madness::AtomicData::atomic_number

covalent_radius

const double madness::AtomicData::covalent_radius

Covalent radii stolen without shame from NWChem.

Referenced by madness::Molecule::Molecule(), and madness::Molecule::add_atom().

isotope_number

const int madness::AtomicData::isotope_number

mass

const double madness::AtomicData::mass

the atomic mass

Referenced by madness::Atom::Atom().

nuclear_gaussian_exponent

const double madness::AtomicData::nuclear_gaussian_exponent

Exponential parameter in the Gaussian Model (in atomic units).

nuclear_half_charge_radius

const double madness::AtomicData::nuclear_half_charge_radius

Half charge radius in the Fermi Model (in atomic units).

nuclear_radius

const double madness::AtomicData::nuclear_radius

Radius of the nucleus for the finite nucleus models (in atomic units).

symbol

const char* const madness::AtomicData::symbol

Referenced by madness::Molecule::print(), madness::AtomicBasisSet::print(), madness::AtomicBasisSet::print_all(), madness::AtomicBasisSet::print_anal(), and madness::Molecule::to_json().

symbol_lowercase

const char* const madness::AtomicData::symbol_lowercase

Referenced by madness::atomic_number_to_symbol(), symbol_to_atomic_number(), and madness::symbol_to_atomic_number().

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

• atomutil.h