Classes
class BasisPairInfo
Class to hold information for basis shell pairs, including total number of shell pairs, extents (radii) and centers of shell pairs, etc. More...

Functions
template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > reduced_size_array (TA::DistArray< Tile, Policy > const &arg_array, Vector3i const &arg_range, Vector3i const &result_range)
This reduces the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > enlarged_size_array (TA::DistArray< Tile, Policy > const &arg_array, Vector3i const &arg_range, Vector3i const &result_range)
This enlarges the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells. More...

template<typename Tile , typename Policy >
double dot_product (TA::DistArray< Tile, Policy > const &L, TA::DistArray< Tile, Policy > const &R, Vector3i const &L_range, Vector3i const &R_range)
This performs dot product of two matrices. The left and right matrices may have different # of columns due to different lattice ranges. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > add (TA::DistArray< Tile, Policy > const &L, TA::DistArray< Tile, Policy > const &R, Vector3i const &L_range, Vector3i const &R_range, const double preL=1.0, const double preR=1.0)
This performs addition of two matrices. The left and right matrices may have different # of columns due to different lattice ranges. More...

template<typename Tile , typename Policy >
void print_norms_by_unit_cell (TA::DistArray< Tile, Policy > const &M_array, Vector3i const &max_lattice_range, std::string const &name)
This prints by-unit-cell Frobenius norms and Infinity norms of a matrix M(μ_0, ν_R). More...

template<typename Tile , typename Policy >
TA::expressions::BlkTsrExpr< TA::DistArray< Tile, Policy >, true > view_array_at_k (TA::DistArray< Tile, Policy > &M, const size_t k_ord, const Vector3i &nk)
view of a matrix in a k-point pack of matrices More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > slice_array_at_k (TA::DistArray< Tile, Policy > &M, const size_t k_ord, const Vector3i &nk)
extract a matrix in a k-point pack of matrices More...

template<typename Tile , typename Policy >
Vector3i truncate_lattice_range (const TA::DistArray< Tile, Policy > &D, const Vector3i &RD_max, const double threshold)
This truncates lattice range of an array D(μ, ν_R). If norms of all tiles within a unit cell are below `threshold`, this unit cell will be removed and the array size is shrinked. More...

template<typename Tile , typename Policy >
TA::DistArray< Tile, Policy > symmetrize_matrix (const TA::DistArray< Tile, Policy > &M_unsymm)
This symmetrizes a matrix M through M(mu, nu_R) = 1/2 * ( M(mu, nu_R) + M(nu, mu_-R) ) More...

Function Documentation

◆ add()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::pbc::detail::add	(	TA::DistArray< Tile, Policy > const &	L,
		TA::DistArray< Tile, Policy > const &	R,
		Vector3i const &	L_range,
		Vector3i const &	R_range,
		const double	preL = `1.0`,
		const double	preR = `1.0`
	)

This performs addition of two matrices. The left and right matrices may have different # of columns due to different lattice ranges.

Parameters

L	left array
R	right array
L_range	lattice range of the left array
R_range	lattice range of the right array

Returns

◆ dot_product()

template<typename Tile , typename Policy >

double mpqc::pbc::detail::dot_product	(	TA::DistArray< Tile, Policy > const &	L,
		TA::DistArray< Tile, Policy > const &	R,
		Vector3i const &	L_range,
		Vector3i const &	R_range
	)

This performs dot product of two matrices. The left and right matrices may have different # of columns due to different lattice ranges.

Parameters

L	left array
R	right array
L_range	lattice range of the left array
R_range	lattice range of the right array

Returns

◆ enlarged_size_array()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::pbc::detail::enlarged_size_array	(	TA::DistArray< Tile, Policy > const &	arg_array,
		Vector3i const &	arg_range,
		Vector3i const &	result_range
	)

This enlarges the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells.

Parameters

arg_array	argument array
arg_range	lattice range of argument array
result_range	lattice range of result array

Returns: a rank-2 array with enlarged lattice range in columns

◆ print_norms_by_unit_cell()

template<typename Tile , typename Policy >

void mpqc::pbc::detail::print_norms_by_unit_cell	(	TA::DistArray< Tile, Policy > const &	M_array,
		Vector3i const &	max_lattice_range,
		std::string const &	name
	)

This prints by-unit-cell Frobenius norms and Infinity norms of a matrix M(μ_0, ν_R).

Parameters

M_array	a Tiled Array object
max_lattice_range	max range of lattice vector R, indicated by the index of the farthest unit cell (x, y, z) where x, y, and z are integers
name	name of the matrix

◆ reduced_size_array()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::pbc::detail::reduced_size_array	(	TA::DistArray< Tile, Policy > const &	arg_array,
		Vector3i const &	arg_range,
		Vector3i const &	result_range
	)

This reduces the lattice range of a rank-2 array whose row index is orbital basis in the reference unit cell and column index is orbital basis in a range of unit cells.

Parameters

arg_array	argument array
arg_range	lattice range of argument array
result_range	lattice range of result array

Returns: a rank-2 array with reduced lattice range in columns

◆ slice_array_at_k()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::pbc::detail::slice_array_at_k	(	TA::DistArray< Tile, Policy > &	M,
		const size_t	k_ord,
		const Vector3i &	nk
	)

extract a matrix in a k-point pack of matrices

Parameters

M	a Tiled Array object M(p, {k, q})
k_ord	the ordinal number of a specific k point
nk	the total number of k points in each direction

Returns: M(p, {k=k_ord, q}) as a DistArray

◆ symmetrize_matrix()

template<typename Tile , typename Policy >

TA::DistArray<Tile, Policy> mpqc::pbc::detail::symmetrize_matrix ( const TA::DistArray< Tile, Policy > & M_unsymm )

This symmetrizes a matrix M through M(mu, nu_R) = 1/2 * ( M(mu, nu_R) + M(nu, mu_-R) )

Template Parameters

Tile
Policy

Parameters

M_unsymm an TA Array object (matrix before symmetrization)

Returns: an TA Array object (symmetrized matrix)

◆ truncate_lattice_range()

template<typename Tile , typename Policy >

Vector3i mpqc::pbc::detail::truncate_lattice_range	(	const TA::DistArray< Tile, Policy > &	D,
		const Vector3i &	RD_max,
		const double	threshold
	)

This truncates lattice range of an array D(μ, ν_R). If norms of all tiles within a unit cell are below threshold, this unit cell will be removed and the array size is shrinked.

Parameters

D	Tiled array object
RD_max	the original lattice range of the input array
threshold

Returns: the updated lattice range

◆ view_array_at_k()

template<typename Tile , typename Policy >

TA::expressions::BlkTsrExpr<TA::DistArray<Tile, Policy>, true> mpqc::pbc::detail::view_array_at_k	(	TA::DistArray< Tile, Policy > &	M,
		const size_t	k_ord,
		const Vector3i &	nk
	)

view of a matrix in a k-point pack of matrices

From the matricized tensor M (p, {k, q}) (i.e. M is stored as a 2d array with nrows = size(obs) and ncols = size(k_points) * size(obs) this extracts a view of the matrix corresponding to k = k_ord .

Parameters

M	a Tiled Array object M(p, {k, q})
k_ord	the ordinal number of a specific k point
nk	the total number of k points in each direction

Returns: view of M(p, {k=k_ord, q}), annotated with ("p,q")

Search Results

Classes

Functions

Function Documentation

◆ add()

◆ dot_product()

◆ enlarged_size_array()

◆ print_norms_by_unit_cell()

◆ reduced_size_array()

◆ slice_array_at_k()

◆ symmetrize_matrix()

◆ truncate_lattice_range()

◆ view_array_at_k()