MADNESS  version 0.9
Classes | Public Member Functions | List of all members
AtomicBasisSet Class Reference

Contracted Gaussian basis. More...

#include <molecularbasis.h>

Classes

class  AnalysisSorter
 

Public Member Functions

 AtomicBasisSet ()
 
 AtomicBasisSet (std::string filename)
 
void read_file (std::string filename)
 
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)
 
 AtomicBasisSet ()
 
 AtomicBasisSet (std::string filename)
 
void read_file (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. More...
 
int basisfn_to_atom (const MolecularEntity &mentity, int ibf) const
 Returns the number of the atom the ibf'th basis function is on. More...
 
AtomicBasisFunction get_atomic_basis_function (const MolecularEntity &mentity, int ibf) const
 Returns the ibf'th atomic basis function. More...
 
int nbf (const MolecularEntity &mentity) const
 Given a molecule count the number of basis functions. More...
 
void eval (const MolecularEntity &mentity, double x, double y, double z, double *bf) const
 Evaluates the basis functions. More...
 
double eval_guess_density (const MolecularEntity &mentity, double x, double y, double z) const
 Evaluates the guess density. More...
 
bool is_supported (int atomic_number) const
 
void print (const MolecularEntity &mentity) const
 Print basis info for atoms in the molecule (once for each unique atom type) More...
 
template<typename T >
void print_anal (const MolecularEntity &mentity, 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)
 
 AtomicBasisSet ()
 
 AtomicBasisSet (std::string filename)
 
void read_file (std::string filename)
 
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

AtomicBasisSet::AtomicBasisSet ( )
inline
AtomicBasisSet::AtomicBasisSet ( std::string  filename)
inline

References madness::AtomicBasisSet::read_file().

AtomicBasisSet::AtomicBasisSet ( )
inline
AtomicBasisSet::AtomicBasisSet ( std::string  filename)
inline

References madness::AtomicBasisSet::read_file().

AtomicBasisSet::AtomicBasisSet ( )
inline
AtomicBasisSet::AtomicBasisSet ( std::string  filename)
inline

References madness::AtomicBasisSet::read_file().

Member Function Documentation

void 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(), madness::AtomicBasisSet::is_supported(), and madness::Molecule::natom().

void 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(), madness::AtomicBasisSet::is_supported(), and madness::Molecule::natom().

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 madness::Atom::atomic_number, MolecularEntity::get_atom(), madness::AtomicBasisSet::is_supported(), and MolecularEntity::natom().

int 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(), madness::AtomicBasisSet::is_supported(), MADNESS_EXCEPTION, and madness::Molecule::natom().

int 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(), madness::AtomicBasisSet::is_supported(), MADNESS_EXCEPTION, and madness::Molecule::natom().

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 madness::Atom::atomic_number, MolecularEntity::get_atom(), madness::AtomicBasisSet::is_supported(), MADNESS_EXCEPTION, and MolecularEntity::natom().

void 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.

void 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.

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

Evaluates the basis functions.

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

double 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.

double 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.

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

Evaluates the guess density.

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

AtomicBasisFunction 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(), madness::AtomicBasisSet::is_supported(), MADNESS_EXCEPTION, madness::Molecule::natom(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

AtomicBasisFunction 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(), madness::AtomicBasisSet::is_supported(), MADNESS_EXCEPTION, madness::Molecule::natom(), madness::Atom::x, madness::Atom::y, and madness::Atom::z.

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

Returns the ibf'th atomic basis function.

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

bool AtomicBasisSet::is_supported ( int  atomic_number) const
inline
bool AtomicBasisSet::is_supported ( int  atomic_number) const
inline
bool AtomicBasisSet::is_supported ( int  atomic_number) const
inline
int 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(), madness::AtomicBasisSet::is_supported(), and madness::Molecule::natom().

int 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(), madness::AtomicBasisSet::is_supported(), and madness::Molecule::natom().

Referenced by print_all(), and SCFParameters::set_molecular_info().

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

Given a molecule count the number of basis functions.

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

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

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

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

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

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

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

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

void AtomicBasisSet::print_all ( ) const

Print basis info for all supported atoms.

void AtomicBasisSet::print_all ( ) const

Print basis info for all supported atoms.

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

void AtomicBasisSet::print_all ( ) const
inline

Print basis info for all supported atoms.

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

template<typename T >
void 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, madness::AtomicBasisSet::basisfn_to_atom(), madness::Molecule::get_atom(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::get_atomic_data(), madness::AtomicBasisFunction::get_desc(), madness::Molecule::natom(), madness::AtomicBasisSet::nbf(), madness::AtomicData::symbol, and thresh.

template<typename T >
void 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, madness::AtomicBasisSet::basisfn_to_atom(), madness::Molecule::get_atom(), madness::AtomicBasisSet::get_atomic_basis_function(), madness::get_atomic_data(), madness::AtomicBasisFunction::get_desc(), madness::Molecule::natom(), madness::AtomicBasisSet::nbf(), madness::AtomicData::symbol, and thresh.

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

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

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

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

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

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

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

template<typename Archive >
void AtomicBasisSet::serialize ( Archive &  ar)
inline
template<typename Archive >
void AtomicBasisSet::serialize ( Archive &  ar)
inline
template<typename Archive >
void AtomicBasisSet::serialize ( Archive &  ar)
inline
The documentation for this class was generated from the following files:
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