mpqc::Atom Class Reference

Documentation

A class which holds the basic information for an atom.

@{

Atom has a position in Bohr, an atomic number, and a mass. By default the position is an Eigen::Vector3d.

Public Member Functions
	Atom ()=default
	Atom (const Atom &atom)=default
Atom &	operator= (const Atom &atom)=default
	Atom (Atom &&atom)=default
Atom &	operator= (Atom &&atom)=default
	Atom (const KeyVal &kv)
	The KeyVal constructor. More...
	Atom (Vector3d const &center, double mass, int64_t Z, double charge=NAN)
	Constructs the atom with the center, mass and atomic number provided. More...
	Atom (int64_t Z, Vector3d const &center)
	Constructs the atom using the atomic number and the center. The mass is assigned to the mass of the most abundant isotope. More...
Vector3d const &	center () const
int64_t	atomic_number () const
double	charge () const
double	mass () const
std::string	xyz_string (bool convert_to_angstroms=true) const
	Returns the atom in xyz format. More...

Constructor & Destructor Documentation

Atom() [1/6]

mpqc::Atom::Atom ( )

default

Atom() [2/6]

mpqc::Atom::Atom ( const Atom &  atom )

default

Atom() [3/6]

mpqc::Atom::Atom ( Atom &&  atom )

default

Atom() [4/6]

mpqc::Atom::Atom

(

const KeyVal &

kv

)

The KeyVal constructor.

Parameters

kv

The KeyVal object. The following keywords will be queried: Keyword Type Default Description element string none the element symbol (e.g., H, He, etc.). xyz array none a 3-element array of xyz coordinates. mass real mass of the most common isotope the mass in amu. charge real the atomic number nuclear charge

Atom() [5/6]

mpqc::Atom::Atom ( Vector3d const &  center, double  mass, int64_t  Z, double  charge = NAN  )

inline

Constructs the atom with the center, mass and atomic number provided.

Atom() [6/6]

mpqc::Atom::Atom	(	int64_t	Z,
		Vector3d const &	center
	)

Constructs the atom using the atomic number and the center. The mass is assigned to the mass of the most abundant isotope.

Constructs the atom using the atomic number and.

Exceptions

InputError

if the mass cannot be determined due the lack of the most abundant isotope.

Member Function Documentation

atomic_number()

int64_t mpqc::Atom::atomic_number ( ) const

inline

Returns

the atomic number.

center()

Vector3d const& mpqc::Atom::center ( ) const

inline

Returns

the Cartesian coordinates (in atomic units).

charge()

double mpqc::Atom::charge ( ) const

inline

Returns

the nuclear charge

mass()

double mpqc::Atom::mass ( ) const

inline

Returns the mass of the atom in atomic units.

operator=() [1/2]

Atom& mpqc::Atom::operator= ( Atom &&  atom )

default

operator=() [2/2]

Atom& mpqc::Atom::operator= ( const Atom &  atom )

default

xyz_string()

std::string mpqc::Atom::xyz_string

(

bool

convert_to_angstroms = true

)

const

Returns the atom in xyz format.

By default the function assumes the units are in Bohr, so it will convert to ang, but by passing false to the function it will not convert the position.

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

• mpqc/chemistry/molecule/atom.h
• mpqc/chemistry/molecule/atom.cpp