MADNESS: madness::AtomicBasisSet Class Reference

MADNESS version 0.9

Contracted Gaussian basis. More...

#include <molecularbasis.h>

Classes
class	AnalysisSorter

Public Member Functions
	AtomicBasisSet ()

	AtomicBasisSet (std::string filename)

void	read_file (std::string filename)
	read the atomic basis set from file More...

void	atoms_to_bfn (const Molecule &molecule, std::vector< int > &at_to_bf, std::vector< int > &at_nbf)
	Makes map from atoms to first basis function on atom and number of basis functions on atom. More...

int	basisfn_to_atom (const Molecule &molecule, int ibf) const
	Returns the number of the atom the ibf'th basis function is on. More...

AtomicBasisFunction	get_atomic_basis_function (const Molecule &molecule, int ibf) const
	Returns the ibf'th atomic basis function. More...

int	nbf (const Molecule &molecule) const
	Given a molecule count the number of basis functions. More...

void	eval (const Molecule &molecule, double x, double y, double z, double *bf) const
	Evaluates the basis functions. More...

double	eval_guess_density (const Molecule &molecule, double x, double y, double z) const
	Evaluates the guess density. More...

bool	is_supported (int atomic_number) const

void	print (const Molecule &molecule) const
	Print basis info for atoms in the molecule (once for each unique atom type) More...

template<typename T >
void	print_anal (const Molecule &molecule, const Tensor< T > &v)
	Given a vector of AO coefficients prints an analysis. More...

void	print_all () const
	Print basis info for all supported atoms. More...

template<typename Archive >
void	serialize (Archive &ar)

Detailed Description

Contracted Gaussian basis.

Constructor & Destructor Documentation

madness::AtomicBasisSet::AtomicBasisSet ( )

inline

madness::AtomicBasisSet::AtomicBasisSet ( std::string filename )

inline

References read_file().

Member Function Documentation

void madness::AtomicBasisSet::atoms_to_bfn	(	const Molecule &	molecule,
		std::vector< int > &	at_to_bf,
		std::vector< int > &	at_nbf
	)

inline

Makes map from atoms to first basis function on atom and number of basis functions on atom.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), is_supported(), and madness::Molecule::natom().

Referenced by madness::SCF::project_ao_basis().

int madness::AtomicBasisSet::basisfn_to_atom	(	const Molecule &	molecule,
		int	ibf
	)		const

inline

Returns the number of the atom the ibf'th basis function is on.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), is_supported(), MADNESS_EXCEPTION, and madness::Molecule::natom().

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

void madness::AtomicBasisSet::eval	(	const Molecule &	molecule,
		double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the basis functions.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), madness::Molecule::natom(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

double madness::AtomicBasisSet::eval_guess_density	(	const Molecule &	molecule,
		double	x,
		double	y,
		double	z
	)		const

inline

Evaluates the guess density.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), madness::Molecule::natom(), mpfr::sum(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by madness::MolecularGuessDensityFunctor::operator()(), and madness::Solver< T, NDIM >::GuessDensity::operator()().

AtomicBasisFunction madness::AtomicBasisSet::get_atomic_basis_function	(	const Molecule &	molecule,
		int	ibf
	)		const

inline

Returns the ibf'th atomic basis function.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), is_supported(), MADNESS_EXCEPTION, madness::Molecule::natom(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

Referenced by print_anal(), AtomicBasisSet::print_anal(), madness::SCF::project_ao_basis(), and madness::Solver< T, NDIM >::project_ao_basis().

bool madness::AtomicBasisSet::is_supported ( int atomic_number ) const

inline

Referenced by atoms_to_bfn(), AtomicBasisSet::atoms_to_bfn(), basisfn_to_atom(), AtomicBasisSet::basisfn_to_atom(), get_atomic_basis_function(), AtomicBasisSet::get_atomic_basis_function(), nbf(), AtomicBasisSet::nbf(), AtomicBasisSet::read_file(), and read_file().

int madness::AtomicBasisSet::nbf ( const Molecule & molecule ) const

inline

Given a molecule count the number of basis functions.

References madness::Atom::atomic_number, madness::Molecule::get_atom(), is_supported(), and madness::Molecule::natom().

Referenced by madness::Solver< T, NDIM >::initial_guess(), print_all(), AtomicBasisSet::print_all(), print_anal(), AtomicBasisSet::print_anal(), madness::SCF::project_ao_basis(), madness::Solver< T, NDIM >::project_ao_basis(), AtomicBasisSet::read_file(), read_file(), and madness::CalculationParameters::set_molecular_info().

void AtomicBasisSet::print ( const Molecule & molecule ) const

Print basis info for atoms in the molecule (once for each unique atom type)

References madness::Atom::atomic_number, madness::Molecule::get_atom(), madness::get_atomic_data(), madness::Molecule::natom(), madness::Molecule::print(), and madness::AtomicData::symbol.

void AtomicBasisSet::print_all ( ) const

Print basis info for all supported atoms.

References madness::get_atomic_data(), nbf(), and madness::AtomicData::symbol.

template<typename T >

void madness::AtomicBasisSet::print_anal	(	const Molecule &	molecule,
		const Tensor< T > &	v
	)

inline

Given a vector of AO coefficients prints an analysis.

For each significant coeff it prints

atomic symbol
atom number
basis function type (e.g., dxy)
basis function number
MO coeff

References madness::Atom::atomic_number, basisfn_to_atom(), madness::Molecule::get_atom(), get_atomic_basis_function(), madness::get_atomic_data(), madness::AtomicBasisFunction::get_desc(), madness::Molecule::natom(), nbf(), madness::AtomicData::symbol, and thresh.

Referenced by madness::SCF::analyze_vectors().

void AtomicBasisSet::read_file ( std::string filename )

read the atomic basis set from file

use the default location MRA_CHEMDATA_DIR as defined in the Makefile.am unless it is overridden by the environment variable MRA_CHEMDATA_DIR

Parameters

[in] filename the name of the basis set (sto-3g, 6-31g, etc)

References debug, TiXmlDocument::ErrorCol(), TiXmlDocument::ErrorDesc(), TiXmlDocument::ErrorRow(), TiXmlNode::FirstChildElement(), madness::g, is_supported(), TiXmlDocument::LoadFile(), MADNESS_EXCEPTION, nbf(), TiXmlNode::NextSiblingElement(), and madness::symbol_to_atomic_number().

Referenced by AtomicBasisSet::AtomicBasisSet(), AtomicBasisSet(), madness::Solver< T, NDIM >::init(), and madness::SCF::SCF().

template<typename Archive >

void madness::AtomicBasisSet::serialize ( Archive & ar )

inline

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