mentity.cc File Reference

Simple management of molecular information and potential. More...

#include <madness/mra/mra.h>
#include <madness/constants.h>
#include "mentity.h"
#include <madness/misc/misc.h>

Include dependency graph for mentity.cc:

Functions
const AtomicData &	get_atomic_data (unsigned int atomic_number)
unsigned int	symbol_to_atomic_number (const std::string &symbol)
std::ostream &	operator<< (std::ostream &s, const Atom &atom)

Detailed Description

Simple management of molecular information and potential.

Function Documentation

const AtomicData& get_atomic_data

(

unsigned int

atomic_number

)

std::ostream& operator<<	(	std::ostream &	s,
		const Atom &	atom
	)

References madness::Atom::atomic_number, madness::Atom::q, madness::Atom::x, madness::Atom::y, and madness::Atom::z.

unsigned int symbol_to_atomic_number

(

const std::string &

symbol

)

References madness::lowercase(), and madness::AtomicData::symbol_lowercase.