mpqc::pbc::detail Namespace Reference

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")