MADNESS: AtomicBasisSet Class Reference

MADNESS 0.10.1

Contracted Gaussian basis. More...

#include <molecularbasis.h>

Collaboration diagram for AtomicBasisSet:

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Classes
class	AnalysisSorter

Public Member Functions
	AtomicBasisSet ()

	AtomicBasisSet (std::string filename)

void	atoms_to_bfn (const MolecularEntity &mentity, 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.

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

void	eval (const MolecularEntity &mentity, double x, double y, double z, double *bf) const
	Evaluates the basis functions.

double	eval_guess_density (const MolecularEntity &mentity, double x, double y, double z) const
	Evaluates the guess density.

AtomicBasisFunction	get_atomic_basis_function (const MolecularEntity &mentity, int ibf) const
	Returns the ibf'th atomic basis function.

bool	is_supported (int atomic_number) const

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

void	print (const MolecularEntity &mentity) const
	Print basis info for atoms in the molecule (once for each unique atom type)

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

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

void	read_file (std::string filename)

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

Private Member Functions
template<typename T >
Tensor< T >	load_tixml_matrix (TiXmlElement node, int n, int m, const char name)

template<typename T >
std::vector< T >	load_tixml_vector (TiXmlElement node, int n, const char name)

Private Attributes
std::vector< AtomicBasis >	ag

std::string	name

Detailed Description

Contracted Gaussian basis.

Constructor & Destructor Documentation

◆ AtomicBasisSet() [1/2]

AtomicBasisSet::AtomicBasisSet ( )

inline

◆ AtomicBasisSet() [2/2]

AtomicBasisSet::AtomicBasisSet ( std::string filename )

inline

References read_file().

Member Function Documentation

◆ atoms_to_bfn()

void AtomicBasisSet::atoms_to_bfn	(	const MolecularEntity &	mentity,
		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 ag, at_nbf, at_to_bf, Atom::atomic_number, MolecularEntity::get_atom(), is_supported(), MADNESS_ASSERT, and MolecularEntity::natom().

◆ basisfn_to_atom()

int AtomicBasisSet::basisfn_to_atom	(	const MolecularEntity &	mentity,
		int	ibf
	)		const

inline

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

References ag, Atom::atomic_number, MolecularEntity::get_atom(), is_supported(), MADNESS_ASSERT, MADNESS_EXCEPTION, and MolecularEntity::natom().

Referenced by print_anal().

◆ eval()

void AtomicBasisSet::eval	(	const MolecularEntity &	mentity,
		double	x,
		double	y,
		double	z,
		double *	bf
	)		const

inline

Evaluates the basis functions.

References ag, Atom::atomic_number, MolecularEntity::get_atom(), MolecularEntity::natom(), Atom::x, Atom::y, and Atom::z.

◆ eval_guess_density()

double AtomicBasisSet::eval_guess_density	(	const MolecularEntity &	mentity,
		double	x,
		double	y,
		double	z
	)		const

inline

Evaluates the guess density.

References ag, Atom::atomic_number, MolecularEntity::get_atom(), MolecularEntity::natom(), sum, Atom::x, Atom::y, and Atom::z.

◆ get_atomic_basis_function()

AtomicBasisFunction AtomicBasisSet::get_atomic_basis_function	(	const MolecularEntity &	mentity,
		int	ibf
	)		const

inline

Returns the ibf'th atomic basis function.

References ag, Atom::atomic_number, MolecularEntity::get_atom(), is_supported(), MADNESS_ASSERT, MADNESS_EXCEPTION, MolecularEntity::natom(), Atom::x, Atom::y, and Atom::z.

Referenced by makeao(), makeao_slow(), and print_anal().

◆ is_supported()

bool AtomicBasisSet::is_supported ( int atomic_number ) const

inline

References ag.

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

◆ load_tixml_matrix()

template<typename T >

Tensor< T > AtomicBasisSet::load_tixml_matrix	(	TiXmlElement *	node,
		int	n,
		int	m,
		const char *	name
	)

inlineprivate

References m, MADNESS_ASSERT, and name.

◆ load_tixml_vector()

template<typename T >

std::vector< T > AtomicBasisSet::load_tixml_vector	(	TiXmlElement *	node,
		int	n,
		const char *	name
	)

inlineprivate

References MADNESS_ASSERT, and name.

◆ nbf()

int AtomicBasisSet::nbf ( const MolecularEntity & mentity ) const

inline

Given a molecule count the number of basis functions.

References ag, Atom::atomic_number, MolecularEntity::get_atom(), is_supported(), MADNESS_ASSERT, and MolecularEntity::natom().

Referenced by makeao(), makeao_slow(), print_all(), print_anal(), and read_file().

◆ print()

void AtomicBasisSet::print ( const MolecularEntity & mentity ) const

inline

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

References ag, Atom::atomic_number, MolecularEntity::get_atom(), get_atomic_data(), name, MolecularEntity::natom(), and AtomicData::symbol.

◆ print_all()

void AtomicBasisSet::print_all ( ) const

inline

Print basis info for all supported atoms.

References ag, get_atomic_data(), name, nbf(), and AtomicData::symbol.

◆ print_anal()

template<typename T >

void AtomicBasisSet::print_anal	(	const MolecularEntity &	mentity,
		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 std::abs(), Atom::atomic_number, basisfn_to_atom(), MolecularEntity::get_atom(), get_atomic_basis_function(), get_atomic_data(), AtomicBasisFunction::get_desc(), MolecularEntity::natom(), nbf(), AtomicData::symbol, thresh, and v.

◆ read_file()

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

inline

References ag, debug, g(), is_supported(), MADNESS_ASSERT, MADNESS_EXCEPTION, name, nbf(), and symbol_to_atomic_number().

Referenced by AtomicBasisSet(), and main().

◆ serialize()

template<typename Archive >

void AtomicBasisSet::serialize ( Archive & ar )

inline

References ag, and name.

Member Data Documentation

◆ ag

std::vector<AtomicBasis> AtomicBasisSet::ag

private

Referenced by atoms_to_bfn(), basisfn_to_atom(), eval(), eval_guess_density(), get_atomic_basis_function(), is_supported(), nbf(), print(), print_all(), read_file(), and serialize().

◆ name

std::string AtomicBasisSet::name

private

Referenced by load_tixml_matrix(), load_tixml_vector(), print(), print_all(), read_file(), and serialize().

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

apps/periodic_old/molecularbasis.h