jacob/atomutil.h File Reference

#include <string>

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Classes
struct	AtomicData

Functions
const AtomicData &	get_atomic_data (unsigned int atn)
const AtomicData &	get_atomic_radius (unsigned int atn)
unsigned int	symbol_to_atomic_number (const std::string &symbol)
double	smoothing_parameter (double Z, double eprec)
	Returns radius for smoothing nuclear potential with energy precision eprec. More...
double	smoothed_potential (double r)
	Smoothed 1/r potential. More...
double	dsmoothed_potential (double r)
	Derivative of the regularized 1/r potential. More...
double	smoothed_density (double r)
	Charge density corresponding to smoothed 1/r potential. More...

Function Documentation

double dsmoothed_potential

(

double

r

)

Derivative of the regularized 1/r potential.

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

References a().

Referenced by madness::CorePotential::eval_derivative(), Molecule::nuclear_attraction_potential_derivative(), and madness::Molecule::nuclear_attraction_potential_derivative().

const AtomicData& get_atomic_data

(

unsigned int

atn

)

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

const AtomicData& get_atomic_radius

(

unsigned int

atn

)

double smoothed_density

(

double

r

)

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 mpfr::exp(), and madness::constants::pi.

Referenced by madness::Molecule::mol_nuclear_charge_density(), MolecularEntity::nuclear_charge_density(), Molecule::nuclear_charge_density(), and madness::Molecule::nuclear_charge_density().

double smoothed_potential

(

double

r

)

Smoothed 1/r potential.

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

References a(), madness::abs(), mpfr::erf(), mpfr::exp(), madness::constants::pi, and sqrt().

Referenced by madness::CorePotential::eval(), madness::CorePotential::eval_derivative(), MolecularEntity::nuclear_attraction_potential(), Molecule::nuclear_attraction_potential(), madness::Molecule::nuclear_attraction_potential(), and V().

double smoothing_parameter	(	double	Z,
		double	eprec
	)

Returns radius for smoothing nuclear potential with energy precision eprec.

References c, and mpfr::min().

Referenced by MolecularEntity::add_atom(), Molecule::add_atom(), madness::Molecule::add_atom(), Molecule::read_core_file(), madness::Molecule::read_core_file(), Molecule::set_eprec(), madness::Molecule::set_eprec(), and madness::CorePotentialManager::set_eprec().

unsigned int symbol_to_atomic_number

(

const std::string &

symbol

)

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

Referenced by madness::get_charge_from_file(), madness::GTHPseudopotential< double >::load_pseudo_from_file(), MolecularEntity::read_file(), Molecule::read_file(), madness::Molecule::read_file(), AtomicBasisSet::read_file(), and madness::AtomicBasisSet::read_file().