Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >

Bloch-AO Integral Factory.

This class computes atomic integrals involved in periodic calculations.

Public Types
using	PbcAOFactoryBase = pbc::AOFactory< Tile, Policy >

using	TArray = typename PbcAOFactoryBase::TArray

using	DirectTArray = DirectArray< Tile, Policy >

using	Op = std::function< Tile(Tile &&)>

using	shellpair_list_t = std::vector< std::vector< size_t > >

Public Member Functions
	AOFactory ()=default

	AOFactory (AOFactory &&)=default

AOFactory &	operator= (AOFactory &&)=default

	AOFactory (const KeyVal &kv)
	KeyVal constructor for AOFactory. More...

virtual	~AOFactory () noexcept=default

TArray	compute (const std::wstring &)
	wrapper to compute function More...

TArray	compute (const Formula &formula) override
	This computes integral by Formula. More...

TArray	compute_direct (const std::wstring &)
	wrapper to compute_direct More...

TArray	compute_direct (const Formula &formula) override
	This computes integral direct by Formula. More...

std::vector< DirectTArray >	compute_direct_vector (const std::wstring &)
	wrapper to compute_direct_vector More...

std::vector< DirectTArray >	compute_direct_vector (const Formula &formula)
	This computes a vector of direct integrals for periodic systems. More...

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>>
Result	compute (const std::wstring &formula_string)
	wrapper to compute<Operator> function template More...

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>>
Result	compute (const Formula &formula)
	This computes integrals by `Formula` for those operators that have more than one components, e.g. multipole moments, geometrical derivatives, etc. More...

template<typename Bases >
TArray	compute_integrals (madness::World &world, ShrPool< libint2::Engine > &engine, Bases &&bases, std::shared_ptr< Screener > p_screen=std::make_shared< Screener >(Screener{}))
	This computes sparse complex array. More...

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>, typename Bases >
Result	compute_integrals (madness::World &world, ShrPool< libint2::Engine > &engine, Bases &&bases, std::shared_ptr< Screener > p_screen=std::make_shared< Screener >(Screener{}))
	This computes integrals specified by `engine` and `bases` for those operators that have more than one components, e.g. multipole moments, geometrical derivatives, etc. More...

template<typename Bases >
DirectTArray	compute_direct_integrals (madness::World &world, ShrPool< libint2::Engine > &engine, Bases &&bases, std::shared_ptr< Screener > p_screen=std::make_shared< Screener >(Screener{}))

const std::string &	screen () const

auto	screen_threshold () const

auto	screen_threshold_push (double thr)

auto	screen_threshold_pop ()

auto	shell_pair_threshold () const

auto	density_threshold () const

auto	effective_condition_number () const

auto	effective_condition_number_push (double ecn)

auto	effective_condition_number_pop ()

void	conditioned_screen_on ()

void	conditioned_screen_off ()
	reverts the effect of the last call to conditioned_screen_on() More...

bool	print_detail ()

void	set_density (const TArray &D)
	This sets the density for coulomb and exchange computations. More...

TArray	get_density ()

const shellpair_list_t &	significant_shell_pairs ()

bool	force_hermiticity ()
	whether to force hermiticity of Fock matrix More...

auto	engine_precision ()

const KeyVal &	keyval ()

Member Typedef Documentation

◆ DirectTArray

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::DirectTArray = DirectArray<Tile,Policy>

◆ Op

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::Op = std::function<Tile(Tile &&)>

◆ PbcAOFactoryBase

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::PbcAOFactoryBase = pbc::AOFactory<Tile, Policy>

◆ shellpair_list_t

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::shellpair_list_t = std::vector<std::vector<size_t> >

◆ TArray

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::TArray = typename PbcAOFactoryBase::TArray

Constructor & Destructor Documentation

◆ AOFactory() [1/3]

template<typename Tile , typename Policy >

mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::AOFactory ( )

default

◆ AOFactory() [2/3]

template<typename Tile , typename Policy >

mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::AOFactory ( AOFactory< Tile, Policy > && )

default

◆ AOFactory() [3/3]

template<typename Tile , typename Policy >

mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::AOFactory ( const KeyVal & kv )

KeyVal constructor for AOFactory.

Parameters

kv

the KeyVal object will be queried for all keywords of lcao::pbc:AOFactory as well as the following additional keywords:

Keyword	Type	Default	Description
`engine_precision`	real	machine epsilon	This gives the default integral engine precision used for computing integrals.
`screener`	string	`dist`	method of screening; valid values are `schwarz` (2-norm based), `schwarz_inf` (infinity-norm based), `dist` (2-norm based distance-dependent screeners: QQR for 4-center integrals and SQVl for 3-center integrals), `dist_inf` (same as `dist` but infinity-norm based), or empty string to turn screening off
`screen_threshold`	real	1e-12	screening threshold for integrals (integral tiles with per-element norm smaller than this value wil be neglected)
`shell_pair_threshold`	real	1e-12	This gives threshold for screening non-negligible shell pairs.
`density_threshold`	real	sparse shape threshold	This gives threshold for screening density blocks in Fock build.
`print_detail`	bool	false	Print more details if true.

If any of these keywords do not exist, they will be queried in the WavefunctionWorld object's KeyVal object; only if missing there the default value will be assigned.

An example input in which the WavefunctionWorld object is specified separately:

"wfn_world": {
  "atoms" : "$:water",
  "basis" : "$:basis",
  "df_basis" : "$:dfbs"
},
"ao_factory": {
  "wfn_world" : "$:wfn_world",
  "screen_threshold": 1.0e-20,
  "shell_pair_threshold": 1.0e-20,
  "density_threshold": 1.0e-10,
  "rmax":  [0, 0, 10],
  "rjmax": [0, 0, 10],
  "rdmax": [0, 0, 10]
}

An example input in which the AOFactory is specified together with the WavefunctionWorld

"wfn_world": {
  "atoms" : "$:water",
  "basis" : "$:basis",
  "df_basis" : "$:dfbs",
  "screen_threshold": 1.0e-20,
  "shell_pair_threshold": 1.0e-20,
  "density_threshold": 1.0e-10,
  "rmax":  [0, 0, 10],
  "rjmax": [0, 0, 10],
  "rdmax": [0, 0, 10]
}

◆ ~AOFactory()

template<typename Tile , typename Policy >

virtual mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::~AOFactory ( )

virtualdefaultnoexcept

Member Function Documentation

◆ compute() [1/4]

template<typename Tile , typename Policy >

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>>

Result mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute ( const Formula & formula )

This computes integrals by Formula for those operators that have more than one components, e.g. multipole moments, geometrical derivatives, etc.

Template Parameters

Operator	a libint2 operator type
Result	a container of TArray

Parameters

formula the desired Formula type

Returns: a container of TA::DistArray objects

◆ compute() [2/4]

template<typename Tile , typename Policy >

Result mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute ( const Formula & formula )

override

This computes integral by Formula.

This function will look into registry first if Formula computed, it will return it from registry if not, it will compute it

Parameters

formula the desired Formula type

Returns: the TA::DistArray object

◆ compute() [3/4]

template<typename Tile , typename Policy >

Result mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute ( const std::wstring & formula_string )

wrapper to compute function

◆ compute() [4/4]

template<typename Tile , typename Policy >

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>>

Result mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute ( const std::wstring & formula_string )

wrapper to compute<Operator> function template

◆ compute_direct() [1/2]

template<typename Tile , typename Policy >

AOFactory< Tile, Policy >::TArray mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_direct ( const Formula & formula )

override

This computes integral direct by Formula.

◆ compute_direct() [2/2]

template<typename Tile , typename Policy >

AOFactory< Tile, Policy >::TArray mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_direct ( const std::wstring & formula_string )

wrapper to compute_direct

◆ compute_direct_integrals()

template<typename Tile , typename Policy >

template<typename Bases >

DirectTArray mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_direct_integrals	(	madness::World &	world,
		ShrPool< libint2::Engine > &	engine,
		Bases &&	bases,
		std::shared_ptr< Screener >	p_screen = `std::make_shared<Screener>(Screener{})`
	)

inline

This computes sparse complex array using integral direct

Template Parameters

Bases a range of const Basis (or std::reference_wrapper<const Basis>, or std::shared_ptr<const Basis>) type

◆ compute_direct_vector() [1/2]

template<typename Tile , typename Policy >

std::vector< typename AOFactory< Tile, Policy >::DirectTArray > mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_direct_vector ( const Formula & formula )

This computes a vector of direct integrals for periodic systems.

◆ compute_direct_vector() [2/2]

template<typename Tile , typename Policy >

std::vector< typename AOFactory< Tile, Policy >::DirectTArray > mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_direct_vector ( const std::wstring & formula_string )

wrapper to compute_direct_vector

◆ compute_integrals() [1/2]

template<typename Tile , typename Policy >

template<typename Bases >

TArray mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_integrals	(	madness::World &	world,
		ShrPool< libint2::Engine > &	engine,
		Bases &&	bases,
		std::shared_ptr< Screener >	p_screen = `std::make_shared<Screener>(Screener{})`
	)

inline

This computes sparse complex array.

Template Parameters

Bases a range of const Basis (or std::reference_wrapper<const Basis>, or std::shared_ptr<const Basis>) type

Parameters

world	MADNESS world
engine	a utility::TSPool object that is initialized with Operator and bases
bases	a range of basis sets
p_screen	Screener

Returns: the integral sparse array

◆ compute_integrals() [2/2]

template<typename Tile , typename Policy >

template<libint2::Operator Operator, typename Result = std::array<TArray, libint2::operator_traits<Operator>::nopers>, typename Bases >

Result mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::compute_integrals	(	madness::World &	world,
		ShrPool< libint2::Engine > &	engine,
		Bases &&	bases,
		std::shared_ptr< Screener >	p_screen = `std::make_shared<Screener>(Screener{})`
	)

inline

This computes integrals specified by engine and bases for those operators that have more than one components, e.g. multipole moments, geometrical derivatives, etc.

Template Parameters

Operator	libint2 operator type
Bases	a range of const Basis (or std::reference_wrapper<const Basis>, or std::shared_ptr<const Basis>) type

Parameters

world	MADNESS World
engine	a `utility::TSPool` object
bases	a range of basis sets
p_screen	Screener

Returns: std::array of TA::DistArray

◆ conditioned_screen_off()

template<typename Tile , typename Policy >

void mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::conditioned_screen_off ( )

inline

reverts the effect of the last call to conditioned_screen_on()

◆ conditioned_screen_on()

template<typename Tile , typename Policy >

void mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::conditioned_screen_on ( )

inline

from now on will tighten the screening threshold by the effective condition number

◆ density_threshold()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::density_threshold ( ) const

inline

Returns: density sparsity threshold

◆ effective_condition_number()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::effective_condition_number ( ) const

inline

Returns: the current value of effective condition number

◆ effective_condition_number_pop()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::effective_condition_number_pop ( )

inline

resets the effective condition number to the previous value

Returns: the current value of effective condition number

◆ effective_condition_number_push()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::effective_condition_number_push ( double ecn )

inline

updates the new value of effective condition number

Parameters

the	new value of effective condition number

Returns: the previous value of effective condition number

◆ engine_precision()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::engine_precision ( )

inline

Returns: integral engine precision

◆ force_hermiticity()

template<typename Tile , typename Policy >

bool mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::force_hermiticity ( )

inline

whether to force hermiticity of Fock matrix

◆ get_density()

template<typename Tile , typename Policy >

TArray mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::get_density ( )

inline

Returns: density matrix

◆ keyval()

template<typename Tile , typename Policy >

const KeyVal& mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::keyval ( )

inline

Returns: the KeyVal object accessor

◆ operator=()

template<typename Tile , typename Policy >

AOFactory& mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::operator= ( AOFactory< Tile, Policy > && )

default

◆ print_detail()

template<typename Tile , typename Policy >

bool mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::print_detail ( )

inline

Returns: boolean of whether to print detailed information

◆ screen()

template<typename Tile , typename Policy >

const std::string& mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::screen ( ) const

inline

Returns: screen method

◆ screen_threshold()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::screen_threshold ( ) const

inline

Returns: the current value of screening threshold

◆ screen_threshold_pop()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::screen_threshold_pop ( )

inline

resets the screening threshold to the previous value

Returns: the current value of screening threshold

◆ screen_threshold_push()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::screen_threshold_push ( double thr )

inline

updates the new value of screening threshold

Parameters

the	new value of screening thresholds

Returns: the previous value of screening threshold

◆ set_density()

template<typename Tile , typename Policy >

void mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::set_density ( const TArray & D )

inline

This sets the density for coulomb and exchange computations.

Parameters

D	the density fed by user

◆ shell_pair_threshold()

template<typename Tile , typename Policy >

auto mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::shell_pair_threshold ( ) const

inline

Returns: shell pair threshold

◆ significant_shell_pairs()

template<typename Tile , typename Policy >

const shellpair_list_t& mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >::significant_shell_pairs ( )

inline

Returns: significant shell pairs

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

mpqc/chemistry/qc/lcao/factory/fwd.h
mpqc/chemistry/qc/lcao/factory/gaussian/periodic_ao_factory.h
mpqc/chemistry/qc/lcao/factory/gaussian/periodic_ao_factory.ipp

Documentation

template<typename Tile, typename Policy> class mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >

Public Types

Public Member Functions

Member Typedef Documentation

◆ DirectTArray

◆ Op

◆ PbcAOFactoryBase

◆ shellpair_list_t

◆ TArray

Constructor & Destructor Documentation

◆ AOFactory() [1/3]

◆ AOFactory() [2/3]

◆ AOFactory() [3/3]

◆ ~AOFactory()

Member Function Documentation

◆ compute() [1/4]

◆ compute() [2/4]

◆ compute() [3/4]

◆ compute() [4/4]

◆ compute_direct() [1/2]

◆ compute_direct() [2/2]

◆ compute_direct_integrals()

◆ compute_direct_vector() [1/2]

◆ compute_direct_vector() [2/2]

◆ compute_integrals() [1/2]

◆ compute_integrals() [2/2]

◆ conditioned_screen_off()

◆ conditioned_screen_on()

◆ density_threshold()

◆ effective_condition_number()

◆ effective_condition_number_pop()

◆ effective_condition_number_push()

◆ engine_precision()

◆ force_hermiticity()

◆ get_density()

◆ keyval()

◆ operator=()

◆ print_detail()

◆ screen()

◆ screen_threshold()

◆ screen_threshold_pop()

◆ screen_threshold_push()

◆ set_density()

◆ shell_pair_threshold()

◆ significant_shell_pairs()

template<typename Tile, typename Policy>
class mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >