Classes
class	IntegralProfile
	keeps profile of integral evaluation More...

Typedefs
using	func_offset_list = std::unordered_map< size_t, std::tuple< size_t, size_t > >

using	Engine = libint2::Engine

template<typename T >
using	Vector = Eigen::Matrix< T, Eigen::Dynamic, 1 >

Functions
bool	equal (const std::array< double, 3 > &arr3, const Eigen::Vector3d &vec3)

std::shared_ptr< const Basis >	shift_basis_origin (const Basis &basis, const Vector3d &shift)
	This shifts the origin of a Basis object. More...

std::shared_ptr< const Basis >	make_sublattice_basis (const Basis &basis, const std::vector< Vector3i > &sublattice, const UnitCell &unitcell, const Vector3d &offset=Vector3d::Zero())
	This makes a union of Basis objects for a subset of unit cells of a lattice. More...

std::shared_ptr< const Basis >	make_supercell_basis (const Basis &basis, const Supercell &supercell, const UnitCell &unitcell, const Vector3d &offset=Vector3d::Zero(), const bool use_top_half=false)
	This creates a Basis for a supercell using the basis for its unit cell. More...

std::unordered_map< size_t, size_t >	compute_shell_offset (const Basis &basis)
	This computes shell offsets for every cluster in a basis. More...

func_offset_list	compute_func_offset_list (const ShellVec &cluster, const size_t bf_first)
	This computes cluster & basis function offsets for every shell in a cluster. More...

template<typename Tile , typename ComputeTile = Tile>
void	set_oper (std::function< Tile(ComputeTile &&)> &op)
	interface template function More...

template<>
void	set_oper (std::function< TA::TensorD(TA::TensorD &&)> &op)
	specialization when Tile=TA::TensorD More...

double	l2_norm (Eigen::Map< const RowMatrixXd > const &map)

double	inf_norm (Eigen::Map< const RowMatrixXd > const &map)

const std::vector< Engine::compute2_ptr_type > &	libint2_compute2_ptrs (const Engine &engine)

void	compute_screening_statistics (bool onoff)

bool	compute_screening_statistics ()

void	set_eng_precision (Engine &eng)

template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	shell_set (Engine &e, Shells &&...shells)

template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	shell_set (Engine &e, const libint2::ShellPair *, Shells &&...shells)

template<typename... Shells>
std::enable_if_t<(std::is_same_v< std::decay_t< Shells >, Shell > &&...), void >	shell_set (Engine &e, const libint2::ShellPair sp0, const libint2::ShellPair sp1, Shells &&...shells)

template<typename Tile >
Tile	integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 2 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)

template<typename Tile >
Tile	integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 3 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)

template<typename Tile >
Tile	integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 4 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)

template<typename Tile , libint2::Operator libint2_oper>
std::array< Tile, libint2::operator_traits< libint2_oper >::nopers >	integral_kernel (Engine &eng, typename Tile::range_type &&rng, std::array< ShellVec const *, 2 > shell_ptrs, Screener const &screen, const math::PetiteList &plist, const shellpair_data_accessor_t &bra_shellpair_accessor, const shellpair_data_accessor_t &ket_shellpair_accessor)
	This computes an `std::array` of integrals for operators that have `nopers` components, e.g. multipole moments, geometrical derivatives, etc. Note that only one tile is computed for each component, and all `nopers` tiles share the same index and range. More...

std::shared_ptr< const Basis >	create_unit_basis ()
	create a unit basis that only has a unit shell More...

template<typename Tile , typename Policy , typename array_type = TA::DistArray<Tile, Policy>>
array_type	take_row_from_2D_array (const TA::DistArray< Tile, Policy > &matrix, int64_t row_idx)
	take `row` from a 2-d array and form a 1-d array More...

template<typename Tile , typename Policy , typename TArray = TA::DistArray<Tile, Policy>>
TArray	take_col_from_2D_array (const TA::DistArray< Tile, Policy > &matrix, int64_t col_idx)
	take `col` from a 2-d array and form a 1-d array More...

Variables
double	integral_engine_precision = 0.0

std::shared_ptr< IntegralProfile >	total_ints_profile
	profile of all integrals for which compute was considered before screening More...

std::shared_ptr< IntegralProfile >	computed_ints_profile
	profile of all integrals for which compute was invoked More...

std::shared_ptr< IntegralProfile >	nonzero_ints_profile
	profile of all integrals for which compute returned nonzero More...

std::shared_ptr< IntegralProfile >	underscreened_ints_profile
	profile of integrals below the screening threshold that were evaluated More...

Typedef Documentation

◆ Engine

using mpqc::lcao::gaussian::detail::Engine = typedef libint2::Engine

◆ func_offset_list

using mpqc::lcao::gaussian::detail::func_offset_list = typedef std::unordered_map<size_t, std::tuple<size_t, size_t> >

◆ Vector

template<typename T >

using mpqc::lcao::gaussian::detail::Vector = typedef Eigen::Matrix<T, Eigen::Dynamic, 1>

Function Documentation

◆ compute_func_offset_list()

func_offset_list mpqc::lcao::gaussian::detail::compute_func_offset_list	(	const ShellVec &	cluster,
		const size_t	bf_first
	)

This computes cluster & basis function offsets for every shell in a cluster.

Parameters

cluster	a cluster (a.k.a. std::vector<Shell>)
bf_first	basis function index of the first function in this `cluster`

Returns: a list of <key, mapped value> pairs with key: shell index mapped value: {cluster function offset, basis function offset} tuple

◆ compute_screening_statistics() [1/2]

bool mpqc::lcao::gaussian::detail::compute_screening_statistics ( )

◆ compute_screening_statistics() [2/2]

void mpqc::lcao::gaussian::detail::compute_screening_statistics ( bool onoff )

◆ compute_shell_offset()

std::unordered_map< size_t, size_t > mpqc::lcao::gaussian::detail::compute_shell_offset ( const Basis & basis )

This computes shell offsets for every cluster in a basis.

Parameters

basis

Returns: a list of <key, mapped value> pairs with key: cluster index mapped value: index of first shell in a cluster

◆ create_unit_basis()

std::shared_ptr< const Basis > mpqc::lcao::gaussian::detail::create_unit_basis ( )

create a unit basis that only has a unit shell

◆ equal()

bool mpqc::lcao::gaussian::detail::equal	(	const std::array< double, 3 > &	arr3,
		const Eigen::Vector3d &	vec3
	)

◆ inf_norm()

double mpqc::lcao::gaussian::detail::inf_norm ( Eigen::Map< const RowMatrixXd > const & map )

inline

◆ integral_kernel() [1/4]

template<typename Tile >

Tile mpqc::lcao::gaussian::detail::integral_kernel	(	Engine &	eng,
		typename Tile::range_type &&	rng,
		std::array< ShellVec const *, 2 >	shell_ptrs,
		Screener const &	screen,
		const math::PetiteList &	plist,
		const shellpair_data_accessor_t &	bra_shellpair_accessor,
		const shellpair_data_accessor_t &	ket_shellpair_accessor
	)

◆ integral_kernel() [2/4]

template<typename Tile , libint2::Operator libint2_oper>

std::array<Tile, libint2::operator_traits<libint2_oper>::nopers> mpqc::lcao::gaussian::detail::integral_kernel	(	Engine &	eng,
		typename Tile::range_type &&	rng,
		std::array< ShellVec const *, 2 >	shell_ptrs,
		Screener const &	screen,
		const math::PetiteList &	plist,
		const shellpair_data_accessor_t &	bra_shellpair_accessor,
		const shellpair_data_accessor_t &	ket_shellpair_accessor
	)

This computes an std::array of integrals for operators that have nopers components, e.g. multipole moments, geometrical derivatives, etc. Note that only one tile is computed for each component, and all nopers tiles share the same index and range.

Template Parameters

Tile	a (contiguous) tensor type to store the result
libint2_oper	libint2 operator type

Parameters

eng	libint2 Engine type
rng	range of the target tile
shell_ptrs	array of shell clusters `c1` and `c2` as in <c1\|O\|c2>
screen	Screener
plist

Returns

◆ integral_kernel() [3/4]

template<typename Tile >

Tile mpqc::lcao::gaussian::detail::integral_kernel	(	Engine &	eng,
		typename Tile::range_type &&	rng,
		std::array< ShellVec const *, 3 >	shell_ptrs,
		Screener const &	screen,
		const math::PetiteList &	plist,
		const shellpair_data_accessor_t &	bra_shellpair_accessor,
		const shellpair_data_accessor_t &	ket_shellpair_accessor
	)

◆ integral_kernel() [4/4]

template<typename Tile >

Tile mpqc::lcao::gaussian::detail::integral_kernel	(	Engine &	eng,
		typename Tile::range_type &&	rng,
		std::array< ShellVec const *, 4 >	shell_ptrs,
		Screener const &	screen,
		const math::PetiteList &	plist,
		const shellpair_data_accessor_t &	bra_shellpair_accessor,
		const shellpair_data_accessor_t &	ket_shellpair_accessor
	)

◆ l2_norm()

double mpqc::lcao::gaussian::detail::l2_norm ( Eigen::Map< const RowMatrixXd > const & map )

inline

◆ libint2_compute2_ptrs()

const std::vector< Engine::compute2_ptr_type > & mpqc::lcao::gaussian::detail::libint2_compute2_ptrs ( const Engine & engine )

◆ make_sublattice_basis()

std::shared_ptr<const Basis> mpqc::lcao::gaussian::detail::make_sublattice_basis	(	const Basis &	basis,
		const std::vector< Vector3i > &	sublattice,
		const UnitCell &	unitcell,
		const Vector3d &	offset = `Vector3d::Zero()`
	)

This makes a union of Basis objects for a subset of unit cells of a lattice.

Parameters

basis	the Basis of the unit cell
sublattice	a subset of the lattice (given as a vector of lattice indices) to include
unitcell	the unit cell
offset	an offset to add to all vectors lattice vectors

Returns: the shared pointer of the compound Basis object

◆ make_supercell_basis()

std::shared_ptr< const Basis > mpqc::lcao::gaussian::detail::make_supercell_basis	(	const Basis &	basis,
		const Supercell &	supercell,
		const UnitCell &	unitcell,
		const Vector3d &	offset = `Vector3d::Zero()`,
		const bool	use_top_half = `false`
	)

This creates a Basis for a supercell using the basis for its unit cell.

Parameters

basis	the Basis of the unit cell
supercell	the supercell
unitcell	the unit cell
offset	an offset to add to all vectors lattice vectors
use_top_half	true if only top half of the supercell is needed

Returns: the shared pointer of the compound Basis object

◆ set_eng_precision()

void mpqc::lcao::gaussian::detail::set_eng_precision ( Engine & eng )

inline

◆ set_oper() [1/2]

template<>

void mpqc::lcao::gaussian::detail::set_oper ( std::function< TA::TensorD(TA::TensorD &&)> & op )

inline

specialization when Tile=TA::TensorD

◆ set_oper() [2/2]

template<typename Tile , typename ComputeTile = Tile>

void mpqc::lcao::gaussian::detail::set_oper ( std::function< Tile(ComputeTile &&)> & op )

inline

interface template function

◆ shell_set() [1/3]

template<typename... Shells>

std::enable_if_t<(std::is_same_v<std::decay_t<Shells>, Shell> && ...), void> mpqc::lcao::gaussian::detail::shell_set	(	Engine &	e,
		const libint2::ShellPair *	,
		Shells &&...	shells
	)

inline

◆ shell_set() [2/3]

template<typename... Shells>

std::enable_if_t<(std::is_same_v<std::decay_t<Shells>, Shell> && ...), void> mpqc::lcao::gaussian::detail::shell_set	(	Engine &	e,
		const libint2::ShellPair *	sp0,
		const libint2::ShellPair *	sp1,
		Shells &&...	shells
	)

inline

this is the implementation of libint2::Engine::compute()

◆ shell_set() [3/3]

template<typename... Shells>

std::enable_if_t<(std::is_same_v<std::decay_t<Shells>, Shell> && ...), void> mpqc::lcao::gaussian::detail::shell_set	(	Engine &	e,
		Shells &&...	shells
	)

inline

◆ shift_basis_origin()

std::shared_ptr< const Basis > mpqc::lcao::gaussian::detail::shift_basis_origin	(	const Basis &	basis,
		const Vector3d &	shift
	)

This shifts the origin of a Basis object.

Note: All functions in the basis will be shifted

Parameters

basis	the original Basis object
shift	the 3D vector of the shift

Returns: the shared pointer of shifted Basis object

◆ take_col_from_2D_array()

template<typename Tile , typename Policy , typename TArray = TA::DistArray<Tile, Policy>>

TArray mpqc::lcao::gaussian::detail::take_col_from_2D_array	(	const TA::DistArray< Tile, Policy > &	matrix,
		int64_t	col_idx
	)

take col from a 2-d array and form a 1-d array

◆ take_row_from_2D_array()

template<typename Tile , typename Policy , typename array_type = TA::DistArray<Tile, Policy>>

array_type mpqc::lcao::gaussian::detail::take_row_from_2D_array	(	const TA::DistArray< Tile, Policy > &	matrix,
		int64_t	row_idx
	)

take row from a 2-d array and form a 1-d array

Variable Documentation

◆ computed_ints_profile

std::shared_ptr< IntegralProfile > mpqc::lcao::gaussian::detail::computed_ints_profile

Initial value:

=

std::make_shared<IntegralProfile>()

profile of all integrals for which compute was invoked

◆ integral_engine_precision

double mpqc::lcao::gaussian::detail::integral_engine_precision = 0.0

◆ nonzero_ints_profile

std::shared_ptr< IntegralProfile > mpqc::lcao::gaussian::detail::nonzero_ints_profile

Initial value:

=

std::make_shared<IntegralProfile>()

profile of all integrals for which compute returned nonzero

◆ total_ints_profile

std::shared_ptr< IntegralProfile > mpqc::lcao::gaussian::detail::total_ints_profile

Initial value:

=

std::make_shared<IntegralProfile>()

profile of all integrals for which compute was considered before screening

◆ underscreened_ints_profile

std::shared_ptr< IntegralProfile > mpqc::lcao::gaussian::detail::underscreened_ints_profile

Initial value:

=

std::make_shared<IntegralProfile>()

profile of integrals below the screening threshold that were evaluated

Classes

Typedefs

Functions

Variables

Typedef Documentation

◆ Engine

◆ func_offset_list

◆ Vector

Function Documentation

◆ compute_func_offset_list()

◆ compute_screening_statistics() [1/2]

◆ compute_screening_statistics() [2/2]

◆ compute_shell_offset()

◆ create_unit_basis()

◆ equal()

◆ inf_norm()

◆ integral_kernel() [1/4]

◆ integral_kernel() [2/4]

◆ integral_kernel() [3/4]

◆ integral_kernel() [4/4]

◆ l2_norm()

◆ libint2_compute2_ptrs()

◆ make_sublattice_basis()

◆ make_supercell_basis()

◆ set_eng_precision()

◆ set_oper() [1/2]

◆ set_oper() [2/2]

◆ shell_set() [1/3]

◆ shell_set() [2/3]

◆ shell_set() [3/3]

◆ shift_basis_origin()

◆ take_col_from_2D_array()

◆ take_row_from_2D_array()

Variable Documentation

◆ computed_ints_profile

◆ integral_engine_precision

◆ nonzero_ints_profile

◆ total_ints_profile

◆ underscreened_ints_profile