libint2::DFBasisSetGenerator Class Reference

This class produces density fitting basis sets for an atom from products of AO basis functions and eliminates linearly dependent functions via pivoted Cholesky decomposition see: J. More...

#include <dfbs_generator.h>

Public Member Functions
	DFBasisSetGenerator (std::string obs_name, const Atom &atom, const double cholesky_threshold=1e-7)
	constructor for DFBasisSetGenerator class, generates density fitting basis set from products of AO basis functions of and atom see: J.
	DFBasisSetGenerator (const std::vector< Shell > &shells, const double cholesky_threshold=1e-7)
	constructor for DFBasisSetGenerator class, generates density fitting basis set from products of AO shells provided by user
std::vector< Shell >	candidate_shells ()
	returns the candidate shells (full set of product functions)
std::vector< Shell >	reduced_shells ()
	returns a set of shells reduced via pivoted Cholesky decomposition of the Coulomb matrix of the product functions for each angular momentum L as described in J.
const BasisSet	reduced_basis ()
	returns a BasisSet of shells reduced via pivoted Cholesky decomposition of the Coulomb matrix of the product functions for each angular momentum L as described in J.

Detailed Description

This class produces density fitting basis sets for an atom from products of AO basis functions and eliminates linearly dependent functions via pivoted Cholesky decomposition see: J.

Chem. Theory Comput. 2021, 17, 6886−6900 (Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets)

Constructor & Destructor Documentation

DFBasisSetGenerator() [1/2]

libint2::DFBasisSetGenerator::DFBasisSetGenerator ( std::string obs_name, const Atom & atom, const double cholesky_threshold = 1e-7 )

inline

constructor for DFBasisSetGenerator class, generates density fitting basis set from products of AO basis functions of and atom see: J.

Chem. Theory Comput. 2021, 17, 6886−6900 (Straightforward and Accurate Automatic Auxiliary Basis Set Generation for Molecular Calculations with Atomic Orbital Basis Sets)

Parameters

obs_name	name of basis set for AO functions
atoms	vector of atoms
cholesky_threshold	threshold for threshold for pivoted Cholesky decomposition to be performed on the Coulomb matrix of the product functions

References libint2::detail::product_functions(), and libint2::detail::uncontract().

DFBasisSetGenerator() [2/2]

libint2::DFBasisSetGenerator::DFBasisSetGenerator ( const std::vector< Shell > & shells, const double cholesky_threshold = 1e-7 )

inline

constructor for DFBasisSetGenerator class, generates density fitting basis set from products of AO shells provided by user

Parameters

shells	vector of vector of shells for each atom
cholesky_threshold	threshold for pivoted Cholesky decomposition to be performed on the Coulomb matrix of the product functions

References libint2::detail::product_functions(), and libint2::detail::uncontract().

Member Function Documentation

reduced_basis()

const BasisSet libint2::DFBasisSetGenerator::reduced_basis ( )

inline

returns a BasisSet of shells reduced via pivoted Cholesky decomposition of the Coulomb matrix of the product functions for each angular momentum L as described in J.

Chem. Theory Comput. 2021, 17, 6886−6900.

References reduced_shells().

reduced_shells()

std::vector< Shell > libint2::DFBasisSetGenerator::reduced_shells ( )

inline

returns a set of shells reduced via pivoted Cholesky decomposition of the Coulomb matrix of the product functions for each angular momentum L as described in J.

Chem. Theory Comput. 2021, 17, 6886−6900.

References libint2::detail::pivoted_cholesky_in_L(), and libint2::detail::split_by_L().

Referenced by reduced_basis().

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

• dfbs_generator.h