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
static double	distance (double x1, double y1, double z1, double x2, double y2, double z2)
static double	distance_sq (double x1, double y1, double z1, double x2, double y2, double z2)
static double	dsmoothed_potential (double r)
	Derivative of the regularized 1/r potential.
const AtomicData &	get_atomic_data (unsigned int atomic_number)
std::ostream &	operator<< (std::ostream &s, const Atom &atom)
static double	smoothed_density (double r)
	Charge density corresponding to smoothed 1/r potential.
static double	smoothed_potential (double r)
	Regularized 1/r potential.
static double	smoothing_parameter (double Z, double eprec)
	Returns radius for smoothing nuclear potential with energy precision eprec.
unsigned int	symbol_to_atomic_number (const std::string &symbol)

Variables
static const AtomicData	atomic_data [NUMBER_OF_ATOMS_IN_TABLE]
static const unsigned int	NUMBER_OF_ATOMS_IN_TABLE = 110
static const double	PI = 3.1415926535897932384

Detailed Description

Simple management of molecular information and potential.

Function Documentation

distance()

static double distance ( double  x1, double  y1, double  z1, double  x2, double  y2, double  z2  )

inlinestatic

Referenced by MolecularEntity::inter_atomic_distance(), and MolecularEntity::nuclear_attraction_potential().

distance_sq()

static double distance_sq ( double  x1, double  y1, double  z1, double  x2, double  y2, double  z2  )

inlinestatic

dsmoothed_potential()

static double dsmoothed_potential ( double  r )

static

Derivative of the regularized 1/r potential.

dV/dx = (x/r) * du(r/c)/(c*c)

References e(), and madness::r2().

Referenced by madness::PseudoNuclearCorrelationFactor::U2X_spherical().

get_atomic_data()

const AtomicData & get_atomic_data

(

unsigned int

atomic_number

)

References atomic_data, and NUMBER_OF_ATOMS_IN_TABLE.

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

operator<<()

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

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

smoothed_density()

static double smoothed_density ( double  r )

static

Charge density corresponding to smoothed 1/r potential.

Invoke as rho(r/c)/c^3 where c is the radius of the smoothed volume.

References madness::rsquared().

Referenced by MolecularEntity::nuclear_charge_density().

smoothed_potential()

static double smoothed_potential ( double  r )

static

Regularized 1/r potential.

Invoke as u(r/c)/c where c is the radius of the smoothed volume.

References e(), PI, and madness::r2().

Referenced by MolecularEntity::nuclear_attraction_potential(), and madness::PseudoNuclearCorrelationFactor::Spp_div_S().

smoothing_parameter()

static double smoothing_parameter ( double  Z, double  eprec  )

static

Returns radius for smoothing nuclear potential with energy precision eprec.

References c, e(), eprec, pow(), and Z.

Referenced by MolecularEntity::add_atom(), and madness::PseudoNuclearCorrelationFactor::Spp_div_S().

symbol_to_atomic_number()

unsigned int symbol_to_atomic_number

(

const std::string &

symbol

)

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

Referenced by MolecularEntity::read_file(), and AtomicBasisSet::read_file().

Variable Documentation

atomic_data

const AtomicData atomic_data[NUMBER_OF_ATOMS_IN_TABLE]

static

Referenced by get_atomic_data(), MolecularEntity::print(), and symbol_to_atomic_number().

NUMBER_OF_ATOMS_IN_TABLE

const unsigned int NUMBER_OF_ATOMS_IN_TABLE = 110

static

Referenced by get_atomic_data(), and symbol_to_atomic_number().

PI

const double PI = 3.1415926535897932384

static

Referenced by smoothed_potential().