AtomicData Struct Reference

#include <mentity.h>

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

Member Data Documentation

atomic_number

const unsigned int AtomicData::atomic_number

covalent_radius

const double AtomicData::covalent_radius

Covalent radii stolen without shame from NWChem.

isotope_number

const int AtomicData::isotope_number

nuclear_gaussian_exponent

const double AtomicData::nuclear_gaussian_exponent

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

nuclear_half_charge_radius

const double AtomicData::nuclear_half_charge_radius

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

nuclear_radius

const double AtomicData::nuclear_radius

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

symbol

const char* const AtomicData::symbol

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

symbol_lowercase

const char* const AtomicData::symbol_lowercase

Referenced by symbol_to_atomic_number().

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

• mentity.h