Classes
struct	AbsMaxCompare

class	AbsMaxNIndexReduction

class	AbsMaxNReduction

struct	AbsMaxPairCompare

struct	append_count
	transforms strings by appending string representation of an integral counter More...

class	Backtrace

class	Exception

class	ForceLink
	This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables. More...

class	ForceLinkBase

struct	FundamentalConstants

struct	has_provider
	has_provider<T>::value is true if T::Provider is a valid type More...

struct	identity
	provides identity transform for strings More...

struct	init_list_ctor
	class to help `make_shared_from_list` work More...

struct	init_list_ctor< Molecule >

struct	is_const_iterator_range

struct	conditional_t< false, is_const_iterator_range_helper< decltype(cbegin(std::declval< const T & >())), decltype(cend(std::declval< const T & >())) >, void >>

struct	is_const_iterator_range_helper

struct	make_list_error

class	MaxNIndexReduction

class	MaxNReduction

struct	MaxPairCompare

struct	PairApproxUnique

struct	ProviderBase
	utility class to support runtime casting to property providers More...

struct	register_keyval_ctor

struct	scalar_type

struct	scalar_type< double >

struct	scalar_type< float >

struct	scalar_type< std::complex< T > >

struct	ShapeTracker

class	SubTreeKeyVal

class	virt_base_of_enable_shared_from_this
	helper class for mpqc::enable_shared_from_this More...

Typedefs
using	MatrixI = Eigen::Matrix< int, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor >

template<typename T >
using	scalar_t = typename scalar_type< T >::type

Functions
std::string	Z_to_element (int64_t Z)

int64_t	element_to_Z (const std::string &symbol)

int64_t	direct_ord_idx (Vector3i const &in_3D_idx, Vector3i const &lattice_max)
	This takes the 3D index of a direct lattice and returns the corresponding ordinal index. More...

int64_t	direct_ord_idx (int64_t x, int64_t y, int64_t z, Vector3i const &lattice_max)
	This takes the 3D index of a direct lattice and returns the corresponding ordinal index. More...

int64_t	k_ord_idx (Vector3i const &in_3D_idx, Vector3i const &nk)
	This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index. More...

int64_t	k_ord_idx (int64_t x, int64_t y, int64_t z, Vector3i const &nk)
	This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index. More...

Vector3i	direct_3D_idx (const int64_t ord_idx, Vector3i const &lattice_max)
	This takes the ordinal index of a direct lattice and returns the corresponding 3D index. More...

Vector3i	k_3D_idx (const int64_t ord_idx, Vector3i const &nk)
	This takes the ordinal index of a reciprocal lattice and returns the corresponding 3D index. More...

bool	is_in_lattice_range (Vector3i const &in_idx, Vector3i const &range, Vector3i const &center)
	This determines if a unit cell is included by the give lattice range. More...

Vector3d	lattice_vector (Vector3i const &n, const UnitCell &unitcell)
	This converts a point in a lattice and returns its coordinates in the lab frame. More...

Vector3d	lattice_vector (Supercell::Point const &pt, const UnitCell &unitcell)
	This converts a point in a lattice and returns its coordinates in the lab frame. More...

Vector3d	lattice_vector (Supercell::const_iterator const &supercell_iterator, const UnitCell &unitcell)
	This converts a point in a supercell of a lattice and returns its coordinates in the lab frame. More...

unsigned int	lattice_ndim (const Vector3i &lattice_range)

template<typename ABCRange >
std::shared_ptr< std::remove_reference_t< ABCRange > >	shift_atom_based_clusterables (ABCRange &&range_of_atom_based_clusterables, Vector3d const &shift)
	This shifts the position of range of atom-based clusterables. More...

void	swap (Formula &formula)
	swap bra with ket More...

void	swap_internal (Formula &formula, bool right_size=true)
	swap inside bra or ket More...

void	swap_external (Formula &formula, bool right_size=true)
	swap between bra and ket More...

std::vector< Formula >	permutations_chemical (const Formula &formula)
	return unique permutation of ( p q \| r s ) More...

std::vector< Formula >	permutations_physical (const Formula &formula)
	return unique permutation of < p q \| r s > More...

void	sort_eigen (VectorZ &eigVal, MatrixZ &eigVec)
	This sorts eigenvalues and eigenvectors in ascending order of the real parts of eigenvalues. More...

template<typename Numeric >
Numeric	canonical_phase_inverse (const Numeric &value)

template<typename _Numeric , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>
auto	canonical_column_phase (Eigen::Matrix< _Numeric, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &matrix, std::vector< Eigen::Index > *pd_element_rowidx_ptr=nullptr, scalar_t< _Numeric > comparison_tolerance=std::numeric_limits< scalar_t< _Numeric >>::epsilon())
	Canonicalizes column phases. More...

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>
auto	format_commainit (const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &matrix, int precision=-1, bool align_cols=true)

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>
void	write_commainit (std::ostream &os, const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &matrix, const std::string name="matrix", int precision=-1, bool align_cols=true)

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>
auto	format_cpp (const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &matrix)

std::size_t	average_blocksize (TA::TiledRange1 tr1)

std::pair< std::size_t, std::size_t >	minmax_blocksize (TiledArray::TiledRange1 tr1)

template<typename Tile , std::enable_if_t< TA::detail::is_contiguous_tensor_v< Tile >> * = nullptr>
unsigned long	tile_clr_storage (Tile const &)

template<typename TileType , typename Policy >
std::array< double, 3 >	array_storage (TA::DistArrayVector< TileType, Policy > const &A)

template<typename TileType , typename Policy >
std::array< double, 3 >	array_storage (TA::DistArray< TileType, Policy > const &A)

template<typename Tile , typename Policy , typename = typename std::enable_if< TA::detail::is_numeric<typename Tile::value_type>::value>::type>
std::vector< std::size_t >	array_rank_sizes (const TA::DistArray< Tile, Policy > &A)
	reports array size (in bytes) on each process More...

template<typename Tile , typename Policy >
double	array_size (const TA::DistArray< Tile, Policy > &A)
	reports the total size of an array's tiles (in gigabytes) More...

template<typename Tile , typename Policy >
double	array_size (const std::vector< TA::DistArray< Tile, Policy >> &As)
	reports the total size of an array set's tiles (in gigabytes) More...

template<typename Array >
void	print_size_info (Array const &A, std::string const &name)

template<typename T , int Row>
void	write_eigen_mat_to_csv (Eigen::Matrix< T, Eigen::Dynamic, Eigen::Dynamic, Row > const &mat, std::string const &file_name)

template<typename Array >
void	write_array_to_csv (Array const &A, std::string const &file_name)
	Writes a DistArray in a matricized form to a csv file. More...

void	print_range_info (const TA::TiledRange1 &bs_range, const std::string &name)

template<typename Tile , typename Policy >
TA::TiledRange	fuse_tranges (const std::vector< TA::DistArray< Tile, Policy >> &arrays)

template<typename Tile >
TA::DenseShape	fuse_shapes (const std::vector< TA::DistArray< Tile, TA::DensePolicy >> &arrays, const TA::TiledRange &trange)

template<typename Tile >
TA::SparseShape< float >	fuse_shapes (const std::vector< TA::DistArray< Tile, TA::SparsePolicy >> &arrays, const TA::TiledRange &trange)

template<typename Tile >
TA::DenseShape	split_fused_shape (const TA::DistArray< Tile, TA::DensePolicy > &fused_array, const std::size_t i, const TA::TiledRange &split_trange)

template<typename Tile >
TA::SparseShape< float >	split_fused_shape (const TA::DistArray< Tile, TA::SparsePolicy > &fused_array, const std::size_t i, const TA::TiledRange &split_trange)

template<typename T >
void	write_tensor_to_csv (TiledArray::Tensor< T > const &t, std::ofstream &file, typename TiledArray::Tensor< T >::scalar_type threshold=std::numeric_limits< typename TiledArray::Tensor< T >::scalar_type >::epsilon(), const TiledArray::Permutation &perm={})

void	write_array_to_csv (TiledArray::DistArray< TiledArray::Tensor< double >, TiledArray::SparsePolicy > const &A, std::string const &output_file_name)

template<typename T , typename P >
void	write_shape_to_csv (TiledArray::DistArrayVector< T, P > const &A, std::string const &output_file_name, const TiledArray::Permutation &perm={})

template<typename T , typename P >
void	write_shape_to_csv (TiledArray::DistArray< T, P > const &A, std::string const &output_file_name, const TiledArray::Permutation &perm={})

template<typename Iterator , typename V >
void	emplace_at (Iterator begin, std::size_t pos, V &&value)

template<typename T , typename V >
void	emplace_at (TA::container::svector< std::pair< std::size_t, T >> &vector, std::size_t pos, V &&value)

template<std::size_t R>
constexpr std::array< char, R+1 >	make_opstr (const char S)

std::unique_ptr< char[]>	clone (const char *str) noexcept

std::unique_ptr< char[]>	clone (const std::unique_ptr< char[]> &str)

template<class T >
void	hash_combine (std::size_t &seed, const T &value)

template<class It >
std::size_t	hash_range (It first, It last)

std::string	dump (const KeyVal &kv)
	creates a string representation of a KeyVal object useful for debugging More...

template<typename T >
const char *	guid ()

template<typename KV >
KV	kv_append (KV &&kv)

template<typename KV , typename Key , typename Value , typename... RestOfArgs>
KV	kv_append (KV &&kv, Key &&key, Value &&value, RestOfArgs &&... rest_of_args)

template<typename T , typename... Args>
T	get_list_t (int, std::initializer_list< T >)

template<typename... Args>
make_list_error	get_list_t (short, make_list_error)

template<typename T >
T *	to_pointer (T *obj)

template<typename T >
auto	to_pointer (T &obj) -> std::enable_if_t< utility::meta::is_shared_ptr< typename std::decay< T >::type >::value, decltype(obj.get())>

template<typename T >
std::enable_if_t< !utility::meta::is_shared_ptr< typename std::decay< T >::type >::value, typename std::decay< T >::type * >	to_pointer (T &obj)

template<typename T >
std::string	description (T *obj_ptr)
	obtains a description of the object pointer to by `obj_ptr` More...

Variables
constexpr bool	keep_H_computation_statistics = false

size_t	num_generated_replacements = 0

size_t	num_used_replacements = 0

constexpr auto	always_true = [](const auto& any) { return true; }

Typedef Documentation

◆ MatrixI

using mpqc::detail::MatrixI = typedef Eigen::Matrix<int, Eigen::Dynamic, Eigen::Dynamic, Eigen::RowMajor>

◆ scalar_t

template<typename T >

using mpqc::detail::scalar_t = typedef typename scalar_type<T>::type

Function Documentation

◆ array_rank_sizes()

template<typename Tile , typename Policy , typename = typename std::enable_if< TA::detail::is_numeric<typename Tile::value_type>::value>::type>

std::vector<std::size_t> mpqc::detail::array_rank_sizes ( const TA::DistArray< Tile, Policy > & A )

reports array size (in bytes) on each process

Note: this is a collective operation

Returns: vector of integers, each element is the aggregate size of array's tiles on the corresponding process

◆ array_size() [1/2]

template<typename Tile , typename Policy >

double mpqc::detail::array_size ( const std::vector< TA::DistArray< Tile, Policy >> & As )

reports the total size of an array set's tiles (in gigabytes)

Note: this is a collective operation

Returns: the aggregate size of array's tiles in gigabytes

◆ array_size() [2/2]

template<typename Tile , typename Policy >

double mpqc::detail::array_size ( const TA::DistArray< Tile, Policy > & A )

reports the total size of an array's tiles (in gigabytes)

Note: this is a collective operation

Returns: the aggregate size of array's tiles in gigabytes

◆ array_storage() [1/2]

template<typename TileType , typename Policy >

std::array<double, 3> mpqc::detail::array_storage ( TA::DistArray< TileType, Policy > const & A )

◆ array_storage() [2/2]

template<typename TileType , typename Policy >

std::array<double, 3> mpqc::detail::array_storage ( TA::DistArrayVector< TileType, Policy > const & A )

◆ average_blocksize()

std::size_t mpqc::detail::average_blocksize ( TA::TiledRange1 tr1 )

◆ canonical_column_phase()

template<typename _Numeric , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>

auto mpqc::detail::canonical_column_phase	(	Eigen::Matrix< _Numeric, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &	matrix,
		std::vector< Eigen::Index > *	pd_element_rowidx_ptr = `nullptr`,
		scalar_t< _Numeric >	comparison_tolerance = `std::numeric_limits<scalar_t<_Numeric>>::epsilon()`
	)

Canonicalizes column phases.

A column has canonical phase if the phase-defining element (see pd_element_rowidx ) in each column is a positive real number.

See also: canonical_phase_inverse

Template Parameters

_Numeric
_Rows
_Cols
_Options
_MaxRows
_MaxCols

Parameters

[in,out]	matrix	an Eigen::Matrix object whose columns has canonical phase upon return
[in,out]	pd_element_rowidx	pointer to the vector containing the row index of the phase-defining element for each column; if not given (nullptr), the largest (by absolute magnitude) element in each column will be used as the PD element; if not nullptr but empty, on return will contain the PD elements
[in]	comparison_tolerance	if `pd_element_rowidx` is not given, this will be used to detect the largest elements in each column; values are equal if $\|\|a\|-\|b\|\|/(\|a\|+\|b\|) \leq \epsilon$ where $\epsilon$ is `comparison_tolerance`

◆ canonical_phase_inverse()

template<typename Numeric >

Numeric mpqc::detail::canonical_phase_inverse ( const Numeric & value )

Returns: the phase by which @value needs to be multiplied to become positive real number

◆ clone() [1/2]

std::unique_ptr<char[]> mpqc::detail::clone ( const char * str )

noexcept

◆ clone() [2/2]

std::unique_ptr<char[]> mpqc::detail::clone ( const std::unique_ptr< char[]> & str )

◆ description()

template<typename T >

std::string mpqc::detail::description ( T * obj_ptr )

obtains a description of the object pointer to by obj_ptr

◆ direct_3D_idx()

Vector3i mpqc::detail::direct_3D_idx	(	const int64_t	ord_idx,
		Vector3i const &	lattice_max
	)

This takes the ordinal index of a direct lattice and returns the corresponding 3D index.

Parameters

ord_idx	the ordinal index in direct space
lattice_max	the range of included lattices

Returns: 3D index in direct space

◆ direct_ord_idx() [1/2]

int64_t mpqc::detail::direct_ord_idx	(	int64_t	x,
		int64_t	y,
		int64_t	z,
		Vector3i const &	lattice_max
	)

This takes the 3D index of a direct lattice and returns the corresponding ordinal index.

Parameters

x	the direct lattice index on x axis
y	the direct lattice index on y axis
z	the direct lattice index on z axis
lattice_max	the range of included lattices

Returns: the ordinal index in direct space

◆ direct_ord_idx() [2/2]

int64_t mpqc::detail::direct_ord_idx	(	Vector3i const &	in_3D_idx,
		Vector3i const &	lattice_max
	)

This takes the 3D index of a direct lattice and returns the corresponding ordinal index.

Parameters

in_3D_idx	input 3D index
lattice_max	the range of included lattices

Returns: the ordinal index in direct space

◆ dump()

std::string mpqc::detail::dump ( const KeyVal & kv )

creates a string representation of a KeyVal object useful for debugging

Parameters

[in] kv a KeyVal object

Returns: a std::string containing the string representation of the current kv

◆ element_to_Z()

int64_t mpqc::detail::element_to_Z ( const std::string & symbol )

◆ emplace_at() [1/2]

template<typename Iterator , typename V >

void mpqc::detail::emplace_at	(	Iterator	begin,
		std::size_t	pos,
		V &&	value
	)

◆ emplace_at() [2/2]

template<typename T , typename V >

void mpqc::detail::emplace_at	(	TA::container::svector< std::pair< std::size_t, T >> &	vector,
		std::size_t	pos,
		V &&	value
	)

◆ format_commainit()

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>

auto mpqc::detail::format_commainit	(	const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &	matrix,
		int	precision = `-1`,
		bool	align_cols = `true`
	)

Creates an Eigen::IOFormat object for printing Eigen matrices in format understood by comma initialization operator.

Parameters

[in]	matrix	an Eigen::Matrix object
[in]	precision	number of digits to print; default (-1) is to use full precision
[in]	align_cols	a flag that controls whether columns are aligned

Returns: an Eigen::IOFormat object; to use a format object fmt to print matrix M do
std::cout << M.format(fmt) << std::endl;

See also: mpqc::detail::write_commainit

Note: Eigen::IOFormat is described at https://eigen.tuxfamily.org/dox/structEigen_1_1IOFormat.html; comma initialization is described at https://eigen.tuxfamily.org/dox/group__TutorialAdvancedInitialization.html

◆ format_cpp()

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>

auto mpqc::detail::format_cpp ( const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > & matrix )

Creates an Eigen::IOFormat object for printing Eigen matrices in format useful for static initialization of C++ multidimentional arrays.

Parameters

[in] matrix an Eigen::Matrix object

Returns: an Eigen::IOFormat object; to use a format object fmt to print matrix M do
std::cout << M.format(fmt) << std::endl;

Note: Eigen::IOFormat is described at https://eigen.tuxfamily.org/dox/structEigen_1_1IOFormat.html

◆ fuse_shapes() [1/2]

template<typename Tile >

TA::DenseShape mpqc::detail::fuse_shapes	(	const std::vector< TA::DistArray< Tile, TA::DensePolicy >> &	arrays,
		const TA::TiledRange &	trange
	)

fuse the Shapes of a vector of Arrays into 1 Shape

Parameters

arrays	a vector of DistArray with the same TiledRanges
trange	the TiledRange of fused Array object

◆ fuse_shapes() [2/2]

template<typename Tile >

TA::SparseShape<float> mpqc::detail::fuse_shapes	(	const std::vector< TA::DistArray< Tile, TA::SparsePolicy >> &	arrays,
		const TA::TiledRange &	trange
	)

fuse the Shapes of a vector of Arrays into 1 Shape

Parameters

arrays	a vector of DistArray with the same TiledRanges
trange	the TiledRange of fused Array object

◆ fuse_tranges()

template<typename Tile , typename Policy >

TA::TiledRange mpqc::detail::fuse_tranges ( const std::vector< TA::DistArray< Tile, Policy >> & arrays )

fuse the TRanges of a vector of Arrays into 1 Tranges the new dimension will be the leading dimension, and will be blocked by 1 all the arrays must have the same TiledRange object

make the new TiledRange1 for new dimension

make the new range for N+1 Array

◆ get_list_t() [1/2]

template<typename T , typename... Args>

T mpqc::detail::get_list_t	(	int	,
		std::initializer_list< T >
	)

◆ get_list_t() [2/2]

template<typename... Args>

make_list_error mpqc::detail::get_list_t	(	short	,
		make_list_error
	)

◆ guid()

template<typename T >

const char* mpqc::detail::guid ( )

replaces boost serialization GUID: there is no default implementation of guid() to avoid the issues with the primary template getting picked up due to incorrect ordering of specialization and use

◆ hash_combine()

template<class T >

void mpqc::detail::hash_combine	(	std::size_t &	seed,
		const T &	value
	)

inline

hashes value and folds into the current seed

Note: implements boost::hash_combine

◆ hash_range()

template<class It >

std::size_t mpqc::detail::hash_range	(	It	first,
		It	last
	)

inline

hashes range [first,last)

Note: implements boost::hash_range

◆ is_in_lattice_range()

bool mpqc::detail::is_in_lattice_range	(	Vector3i const &	in_idx,
		Vector3i const &	range,
		Vector3i const &	center
	)

This determines if a unit cell is included by the give lattice range.

Parameters

in_idx	3D index of a unit cell
range	lattice range
center	center of \range

Returns

◆ k_3D_idx()

Vector3i mpqc::detail::k_3D_idx	(	const int64_t	ord_idx,
		Vector3i const &	nk
	)

This takes the ordinal index of a reciprocal lattice and returns the corresponding 3D index.

Parameters

ord_idx	the ordinal index in reciprocal space
nk	number of k points in each direction

Returns: the 3D index in reciprocal space

◆ k_ord_idx() [1/2]

int64_t mpqc::detail::k_ord_idx	(	int64_t	x,
		int64_t	y,
		int64_t	z,
		Vector3i const &	nk
	)

This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index.

Parameters

x	the reciprocal lattice index on x' axis
y	the reciprocal lattice index on y' axis
z	the reciprocal lattice index on z' axis
nk	the range of included k points

Returns: the ordinal index in k space

◆ k_ord_idx() [2/2]

int64_t mpqc::detail::k_ord_idx	(	Vector3i const &	in_3D_idx,
		Vector3i const &	nk
	)

This takes the 3D index of a reciprocal lattice and returns the corresponding ordinal index.

Parameters

in_3D_idx	input 3D index
nk	the range of included k points

Returns: the ordinal index in k space

◆ kv_append() [1/2]

template<typename KV >

KV mpqc::detail::kv_append ( KV && kv )

inline

◆ kv_append() [2/2]

template<typename KV , typename Key , typename Value , typename... RestOfArgs>

KV mpqc::detail::kv_append	(	KV &&	kv,
		Key &&	key,
		Value &&	value,
		RestOfArgs &&...	rest_of_args
	)

inline

◆ lattice_ndim()

unsigned int mpqc::detail::lattice_ndim ( const Vector3i & lattice_range )

Returns: the number of periodic dimensions

◆ lattice_vector() [1/3]

Vector3d mpqc::detail::lattice_vector	(	Supercell::const_iterator const &	supercell_iterator,
		const UnitCell &	unitcell
	)

This converts a point in a supercell of a lattice and returns its coordinates in the lab frame.

Parameters

supercell_iterator	the iterator of a supercell that dereferences to the point whose coordinates are to be determined
unitcell	the unit cell of the lattice

Returns: point's coordinates in the lab frame

◆ lattice_vector() [2/3]

Vector3d mpqc::detail::lattice_vector	(	Supercell::Point const &	pt,
		const UnitCell &	unitcell
	)

This converts a point in a lattice and returns its coordinates in the lab frame.

Parameters

pt	point in a lattice
unitcell	the unit cell of the lattice

Returns: point's coordinates in the lab frame

◆ lattice_vector() [3/3]

Vector3d mpqc::detail::lattice_vector	(	Vector3i const &	n,
		const UnitCell &	unitcell
	)

This converts a point in a lattice and returns its coordinates in the lab frame.

Parameters

n	point in a lattice
unitcell	the unit cell of the lattice

Returns: point's coordinates in the lab frame

◆ make_opstr()

template<std::size_t R>

constexpr std::array<char, R + 1> mpqc::detail::make_opstr ( const char S )

constexpr

◆ minmax_blocksize()

std::pair< std::size_t, std::size_t > mpqc::detail::minmax_blocksize ( TiledArray::TiledRange1 tr1 )

◆ permutations_chemical()

std::vector< Formula > mpqc::detail::permutations_chemical ( const Formula & formula )

return unique permutation of ( p q | r s )

◆ permutations_physical()

std::vector< Formula > mpqc::detail::permutations_physical ( const Formula & formula )

return unique permutation of < p q | r s >

◆ print_range_info()

void mpqc::detail::print_range_info	(	const TA::TiledRange1 &	bs_range,
		const std::string &	name
	)

inline

◆ print_size_info()

template<typename Array >

void mpqc::detail::print_size_info	(	Array const &	A,
		std::string const &	name
	)

◆ shift_atom_based_clusterables()

template<typename ABCRange >

std::shared_ptr<std::remove_reference_t<ABCRange> > mpqc::detail::shift_atom_based_clusterables	(	ABCRange &&	range_of_atom_based_clusterables,
		Vector3d const &	shift
	)

This shifts the position of range of atom-based clusterables.

Note: All atom positions will be shifted

Template Parameters

ABCRange the type of atom-based clusterable range

Parameters

range_of_atom_based_clusterables	a range of atom-based clusterables
shift	the shift vector

Returns: shared pointer to the shifted range

◆ sort_eigen()

void mpqc::detail::sort_eigen	(	VectorZ &	eigVal,
		MatrixZ &	eigVec
	)

This sorts eigenvalues and eigenvectors in ascending order of the real parts of eigenvalues.

Parameters

[in,out]	eigVal	the vector of complex eigenvalues
[in,out]	eigVec	the complex matrix consisting of complex eigenvectors

◆ split_fused_shape() [1/2]

template<typename Tile >

TA::DenseShape mpqc::detail::split_fused_shape	(	const TA::DistArray< Tile, TA::DensePolicy > &	fused_array,
		const std::size_t	i,
		const TA::TiledRange &	split_trange
	)

split the ith mode of a fused Array, the leading dimension of Array must blocked by 1

Parameters

arrays	a vector of DistArray with the same TiledRanges
i	the number of mode to split
trange	the TiledRange of the split Array object

◆ split_fused_shape() [2/2]

template<typename Tile >

TA::SparseShape<float> mpqc::detail::split_fused_shape	(	const TA::DistArray< Tile, TA::SparsePolicy > &	fused_array,
		const std::size_t	i,
		const TA::TiledRange &	split_trange
	)

split the ith mode of a fused Array, the leading dimension of Array must blocked by 1

Parameters

arrays	a vector of DistArray with the same TiledRanges
i	the number of mode to split
trange	the TiledRange of the split Array object

◆ swap()

void mpqc::detail::swap ( Formula & formula )

swap bra with ket

◆ swap_external()

void mpqc::detail::swap_external	(	Formula &	formula,
		bool	right_size
	)

swap between bra and ket

◆ swap_internal()

void mpqc::detail::swap_internal	(	Formula &	formula,
		bool	right_size
	)

swap inside bra or ket

◆ tile_clr_storage()

template<typename Tile , std::enable_if_t< TA::detail::is_contiguous_tensor_v< Tile >> * = nullptr>

unsigned long mpqc::detail::tile_clr_storage ( Tile const & )

◆ to_pointer() [1/3]

template<typename T >

std::enable_if_t< !utility::meta::is_shared_ptr<typename std::decay<T>::type>::value, typename std::decay<T>::type*> mpqc::detail::to_pointer ( T & obj )

◆ to_pointer() [2/3]

template<typename T >

auto mpqc::detail::to_pointer ( T & obj ) -> std::enable_if_t< utility::meta::is_shared_ptr<typename std::decay<T>::type>::value, decltype(obj.get())>

◆ to_pointer() [3/3]

template<typename T >

T* mpqc::detail::to_pointer ( T * obj )

to_pointer<T> converts obj to a pointer:

if T is a pointer type, will return obj
if T is a value or a reference, will take the address
if T is a shared_ptr, will return the corresponding raw pointer

◆ write_array_to_csv() [1/2]

template<typename Array >

void mpqc::detail::write_array_to_csv	(	Array const &	A,
		std::string const &	file_name
	)

Writes a DistArray in a matricized form to a csv file.

Template Parameters

Array a TA::DistArray type

Parameters

A	an Array to be written to csv; `A.trange()`.range() must be 2, 3, or 4
file_name	a the name of the file to write `A` to; `.csv` is not prepended

Note: if A.trange().rank()==3 then the second and third modes are fused; if A.trange().rank()==4 then the first two and last two modes are fused

◆ write_array_to_csv() [2/2]

void mpqc::detail::write_array_to_csv	(	TiledArray::DistArray< TiledArray::Tensor< double >, TiledArray::SparsePolicy > const &	A,
		std::string const &	output_file_name
	)

inline

◆ write_commainit()

template<typename _Scalar , int _Rows, int _Cols, int _Options, int _MaxRows, int _MaxCols>

void mpqc::detail::write_commainit	(	std::ostream &	os,
		const Eigen::Matrix< _Scalar, _Rows, _Cols, _Options, _MaxRows, _MaxCols > &	matrix,
		const std::string	name = `"matrix"`,
		int	precision = `-1`,
		bool	align_cols = `true`
	)

Writes an Eigen matrix to a stream in format understood by comma initialization operator.

Parameters

[in,out]	os	a std::ostream object reference
[in]	matrix	an Eigen::Matrix object
[in]	name	a string identifying this matrix
[in]	precision	number of digits to print; default (-1) is to use full precision
[in]	align_cols	a flag that controls whether columns are aligned

Note: comma initialization is described at https://eigen.tuxfamily.org/dox/group__TutorialAdvancedInitialization.html

◆ write_eigen_mat_to_csv()

template<typename T , int Row>

void mpqc::detail::write_eigen_mat_to_csv	(	Eigen::Matrix< T, Eigen::Dynamic, Eigen::Dynamic, Row > const &	mat,
		std::string const &	file_name
	)

◆ write_shape_to_csv() [1/2]

template<typename T , typename P >

void mpqc::detail::write_shape_to_csv	(	TiledArray::DistArray< T, P > const &	A,
		std::string const &	output_file_name,
		const TiledArray::Permutation &	perm = `{}`
	)

inline

◆ write_shape_to_csv() [2/2]

template<typename T , typename P >

void mpqc::detail::write_shape_to_csv	(	TiledArray::DistArrayVector< T, P > const &	A,
		std::string const &	output_file_name,
		const TiledArray::Permutation &	perm = `{}`
	)

inline

◆ write_tensor_to_csv()

template<typename T >

void mpqc::detail::write_tensor_to_csv	(	TiledArray::Tensor< T > const &	t,
		std::ofstream &	file,
		typename TiledArray::Tensor< T >::scalar_type	threshold = `std::numeric_limits< typename TiledArray::Tensor<T>::scalar_type>::epsilon()`,
		const TiledArray::Permutation &	perm = `{}`
	)

◆ Z_to_element()

std::string mpqc::detail::Z_to_element ( int64_t Z )

Variable Documentation

◆ always_true

constexpr auto mpqc::detail::always_true = [](const auto& any) { return true; }

constexpr

◆ keep_H_computation_statistics

constexpr bool mpqc::detail::keep_H_computation_statistics = false

inlineconstexpr

◆ num_generated_replacements

size_t mpqc::detail::num_generated_replacements = 0

inline

◆ num_used_replacements

size_t mpqc::detail::num_used_replacements = 0

inline

Classes

Typedefs

Functions

Variables

Typedef Documentation

◆ MatrixI

◆ scalar_t

Function Documentation

◆ array_rank_sizes()

◆ array_size() [1/2]

◆ array_size() [2/2]

◆ array_storage() [1/2]

◆ array_storage() [2/2]

◆ average_blocksize()

◆ canonical_column_phase()

◆ canonical_phase_inverse()

◆ clone() [1/2]

◆ clone() [2/2]

◆ description()

◆ direct_3D_idx()

◆ direct_ord_idx() [1/2]

◆ direct_ord_idx() [2/2]

◆ dump()

◆ element_to_Z()

◆ emplace_at() [1/2]

◆ emplace_at() [2/2]

◆ format_commainit()

◆ format_cpp()

◆ fuse_shapes() [1/2]

◆ fuse_shapes() [2/2]

◆ fuse_tranges()

◆ get_list_t() [1/2]

◆ get_list_t() [2/2]

◆ guid()

◆ hash_combine()

◆ hash_range()

◆ is_in_lattice_range()

◆ k_3D_idx()

◆ k_ord_idx() [1/2]

◆ k_ord_idx() [2/2]

◆ kv_append() [1/2]

◆ kv_append() [2/2]

◆ lattice_ndim()

◆ lattice_vector() [1/3]

◆ lattice_vector() [2/3]

◆ lattice_vector() [3/3]

◆ make_opstr()

◆ minmax_blocksize()

◆ permutations_chemical()

◆ permutations_physical()

◆ print_range_info()

◆ print_size_info()

◆ shift_atom_based_clusterables()

◆ sort_eigen()

◆ split_fused_shape() [1/2]

◆ split_fused_shape() [2/2]

◆ swap()

◆ swap_external()

◆ swap_internal()

◆ tile_clr_storage()

◆ to_pointer() [1/3]

◆ to_pointer() [2/3]

◆ to_pointer() [3/3]

◆ write_array_to_csv() [1/2]

◆ write_array_to_csv() [2/2]

◆ write_commainit()

◆ write_eigen_mat_to_csv()

◆ write_shape_to_csv() [1/2]

◆ write_shape_to_csv() [2/2]

◆ write_tensor_to_csv()

◆ Z_to_element()

Variable Documentation

◆ always_true

◆ keep_H_computation_statistics

◆ num_generated_replacements

◆ num_used_replacements