Collaboration diagram for mpqc::lcao::gaussian::GaussianFactory:

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Documentation

GaussianFactory is a Factory that computes integrals in Gaussian AO basis and caches shell/shellpair data

Public Types
using fmm_shell_data_accessor_type = std::function< const FMMShellData &(std::size_t)>
these represent precomputed shell and shell-pair data More...

using sqvl_shell_data_accessor_type = std::function< const SQVlShellData &(std::size_t)>

using BasisDataRegistry = Registry< const Basis *, const BasisData< ShellData > >

using BasisPairDataRegistry = Registry< std::array< const Basis *, 2 >, const BasisPairData< ShellPairData > >

using libint_shellpair_data_accessor_type = shellpair_data_accessor_t

using fmm_shellpair_data_accessor_type = std::function< const FMMShellPairData &(std::size_t, std::size_t)>

using sqvl_shellpair_data_accessor_type = std::function< const SQVlShellPairData &(std::size_t, std::size_t)>

Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(* keyval_ctor_wrapper_type) (const KeyVal &)

Public Member Functions
virtual void obsolete () override
obsolete Factory More...

const std::shared_ptr< gaussian::OrbitalBasisRegistry > & basis_registry () const

const BasisDataRegistry & basis_data_registry () const

const BasisPairDataRegistry & basispair_data_registry () const

std::function< shellpair_data_accessor_t(const Basis bs0, const Basis bs1)> make_libint_shellpair_data_accessor () const

const BasisData< ShellData > & basis_data (const Basis *bs) const

libint_shellpair_data_accessor_type libint_shell_data_accessor (const Basis *bs) const

fmm_shell_data_accessor_type fmm_shell_data_accessor (const Basis *bs) const

sqvl_shell_data_accessor_type sqvl_shell_data_accessor (const Basis *bs) const

const BasisPairData< ShellPairData > & basispair_data (const Basis bs0, const Basis bs1) const

libint_shellpair_data_accessor_type libint_shellpair_data_accessor (const Basis bs0, const Basis bs1) const

fmm_shellpair_data_accessor_type fmm_shellpair_data_accessor (const Basis bs0, const Basis bs1) const

sqvl_shellpair_data_accessor_type sqvl_shellpair_data_accessor (const Basis bs0, const Basis bs1) const

Public Member Functions inherited from mpqc::lcao::Factory
std::shared_ptr< WavefunctionWorld > wfn_world () const

TA::World & world () const

const std::shared_ptr< const Molecule > & atoms () const

bool accurate_time () const

bool verbose () const

virtual FormulaRegistryBase & registry ()=0

virtual FormulaRegistryBase & direct_registry ()=0

Public Member Functions inherited from mpqc::DescribedClass
DescribedClass ()=default

virtual ~DescribedClass ()

std::string class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual ~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass > shared_from_this ()
returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > > shared_from_this () const
returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual ~virt_base_of_enable_shared_from_this ()=default

bool shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target > cast_shared_from_this_to ()
returns the pointer to this cast to a particular type More...

template<typename Target >
std::shared_ptr< std::add_const_t< Target > > cast_shared_from_this_to () const
returns the pointer to this cast to a particular type More...

Protected Member Functions
GaussianFactory ()=default

GaussianFactory (const GaussianFactory &)=delete

GaussianFactory (GaussianFactory &&)=default

GaussianFactory & operator= (GaussianFactory &&)=default

GaussianFactory & operator= (const GaussianFactory &)=delete

virtual ~GaussianFactory () noexcept=default

Protected Member Functions inherited from mpqc::lcao::Factory
Factory ()=default

virtual ~Factory ()=default

void init (const KeyVal &kv)
The KeyVal initializer. More...

Factory (const KeyVal &kv)=delete

Additional Inherited Members
Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type type_to_keyval_ctor (const std::string &type_name)

template<typename T >
static void register_keyval_ctor ()

template<typename T >
static bool is_registered ()

template<typename T >
static std::string class_key ()

static const keyval_ctor_registry_type & keyval_ctor_registry ()
returns const ref to the keyval ctor registry More...

Protected Attributes inherited from mpqc::lcao::Factory
bool accurate_time_
fence when measuring walltime? More...

bool verbose_
do verbose printing? More...

Member Typedef Documentation

◆ BasisDataRegistry

using mpqc::lcao::gaussian::GaussianFactory::BasisDataRegistry = Registry<const Basis*, const BasisData<ShellData> >

◆ BasisPairDataRegistry

using mpqc::lcao::gaussian::GaussianFactory::BasisPairDataRegistry = Registry<std::array<const Basis*, 2>, const BasisPairData<ShellPairData> >

◆ fmm_shell_data_accessor_type

using mpqc::lcao::gaussian::GaussianFactory::fmm_shell_data_accessor_type = std::function<const FMMShellData&(std::size_t)>

these represent precomputed shell and shell-pair data

◆ fmm_shellpair_data_accessor_type

using mpqc::lcao::gaussian::GaussianFactory::fmm_shellpair_data_accessor_type = std::function<const FMMShellPairData&(std::size_t, std::size_t)>

◆ libint_shellpair_data_accessor_type

using mpqc::lcao::gaussian::GaussianFactory::libint_shellpair_data_accessor_type = shellpair_data_accessor_t

◆ sqvl_shell_data_accessor_type

using mpqc::lcao::gaussian::GaussianFactory::sqvl_shell_data_accessor_type = std::function<const SQVlShellData&(std::size_t)>

◆ sqvl_shellpair_data_accessor_type

using mpqc::lcao::gaussian::GaussianFactory::sqvl_shellpair_data_accessor_type = std::function<const SQVlShellPairData&(std::size_t, std::size_t)>

Constructor & Destructor Documentation

◆ GaussianFactory() [1/3]

mpqc::lcao::gaussian::GaussianFactory::GaussianFactory ( )

protecteddefault

◆ GaussianFactory() [2/3]

mpqc::lcao::gaussian::GaussianFactory::GaussianFactory ( const GaussianFactory & )

protecteddelete

◆ GaussianFactory() [3/3]

mpqc::lcao::gaussian::GaussianFactory::GaussianFactory ( GaussianFactory && )

protecteddefault

◆ ~GaussianFactory()

virtual mpqc::lcao::gaussian::GaussianFactory::~GaussianFactory ( )

protectedvirtualdefaultnoexcept

Member Function Documentation

◆ basis_data()

const BasisData< ShellData > & mpqc::lcao::gaussian::GaussianFactory::basis_data ( const Basis * bs ) const

Returns: basis data for the given Basis object (constructs, if needed)

◆ basis_data_registry()

const GaussianFactory::BasisDataRegistry & mpqc::lcao::gaussian::GaussianFactory::basis_data_registry ( ) const

Returns: basis data registry

◆ basis_registry()

const std::shared_ptr<gaussian::OrbitalBasisRegistry>& mpqc::lcao::gaussian::GaussianFactory::basis_registry ( ) const

inline

Returns: a pointer to Basis Registry

◆ basispair_data()

const BasisPairData< ShellPairData > & mpqc::lcao::gaussian::GaussianFactory::basispair_data	(	const Basis *	bs0,
		const Basis *	bs1
	)		const

Returns: basis pair data for the given Basis objects (constructs, if needed)

◆ basispair_data_registry()

const GaussianFactory::BasisPairDataRegistry & mpqc::lcao::gaussian::GaussianFactory::basispair_data_registry ( ) const

Returns: basis pair data registry

◆ fmm_shell_data_accessor()

GaussianFactory::fmm_shell_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::fmm_shell_data_accessor ( const Basis * bs ) const

Returns: FMM shell data accessor that accepts shell index

◆ fmm_shellpair_data_accessor()

GaussianFactory::fmm_shellpair_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::fmm_shellpair_data_accessor	(	const Basis *	bs0,
		const Basis *	bs1
	)		const

Returns: FMM shellpair data accessor that accepts shell indices

◆ libint_shell_data_accessor()

GaussianFactory::libint_shellpair_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::libint_shell_data_accessor ( const Basis * bs ) const

Returns: libint's shellpair data accessor, with unit function on second center, that accepts basis function indices

◆ libint_shellpair_data_accessor()

GaussianFactory::libint_shellpair_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::libint_shellpair_data_accessor	(	const Basis *	bs0,
		const Basis *	bs1
	)		const

Returns: libint's shellpair data accessor that accepts basis function indices

◆ make_libint_shellpair_data_accessor()

std::function< shellpair_data_accessor_t(const Basis *bs0, const Basis *bs1)> mpqc::lcao::gaussian::GaussianFactory::make_libint_shellpair_data_accessor ( ) const

Returns: callable that generates accessors for libint's shellpair data

See also: libint_shell_data_accessor; libint_shellpair_data_accessor

◆ obsolete()

virtual void mpqc::lcao::gaussian::GaussianFactory::obsolete ( )

inlineoverridevirtual

obsolete Factory

Reimplemented from mpqc::lcao::Factory.

◆ operator=() [1/2]

GaussianFactory& mpqc::lcao::gaussian::GaussianFactory::operator= ( const GaussianFactory & )

protecteddelete

◆ operator=() [2/2]

GaussianFactory& mpqc::lcao::gaussian::GaussianFactory::operator= ( GaussianFactory && )

protecteddefault

◆ sqvl_shell_data_accessor()

GaussianFactory::sqvl_shell_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::sqvl_shell_data_accessor ( const Basis * bs ) const

Returns: SQVl shell data accessor that accepts shell index

◆ sqvl_shellpair_data_accessor()

GaussianFactory::sqvl_shellpair_data_accessor_type mpqc::lcao::gaussian::GaussianFactory::sqvl_shellpair_data_accessor	(	const Basis *	bs0,
		const Basis *	bs1
	)		const

Returns: SQVl shellpair data accessor that accepts shell indices

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

mpqc/chemistry/qc/lcao/factory/gaussian/ao_factory.h
mpqc/chemistry/qc/lcao/factory/gaussian/ao_factory.cpp

Search Results

Documentation

Public Types

Public Member Functions

Protected Member Functions

Additional Inherited Members

Member Typedef Documentation

◆ BasisDataRegistry

◆ BasisPairDataRegistry

◆ fmm_shell_data_accessor_type

◆ fmm_shellpair_data_accessor_type

◆ libint_shellpair_data_accessor_type

◆ sqvl_shell_data_accessor_type

◆ sqvl_shellpair_data_accessor_type

Constructor & Destructor Documentation

◆ GaussianFactory() [1/3]

◆ GaussianFactory() [2/3]

◆ GaussianFactory() [3/3]

◆ ~GaussianFactory()

Member Function Documentation

◆ basis_data()

◆ basis_data_registry()

◆ basis_registry()

◆ basispair_data()

◆ basispair_data_registry()

◆ fmm_shell_data_accessor()

◆ fmm_shellpair_data_accessor()

◆ libint_shell_data_accessor()

◆ libint_shellpair_data_accessor()

◆ make_libint_shellpair_data_accessor()

◆ obsolete()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ sqvl_shell_data_accessor()

◆ sqvl_shellpair_data_accessor()