molpro::linalg::itsolv::util Namespace Reference

Classes
struct	ArrayHandlersError
class	StringFacet
	Wraps some useful string manipulation functions. More...

Functions
template<typename value_type , typename value_type_abs >
void	remove_null_vectors (subspace::Matrix< value_type > &lin_trans, std::vector< value_type_abs > &norm, const size_t start, const size_t end, const value_type_abs norm_thresh)
	Remove vectors considered null from the linear transformation matrix. More...
template<class ForwardIt , class EndIterator , typename Int >
bool	is_iota (ForwardIt it_start, EndIterator it_end, Int value_start)
	Returns true if iterator range contains integers starting with value_start and sequentially incremented by 1, as in std::iota. More...
template<class R , class Q >
Q	construct_zeroed_copy (const R &param, array::ArrayHandler< Q, R > &handler)
	Copy R parameter to Q and zero it. This ensures same size and distribution of the copy. More...
template<class R , class Q , class P >
void	construct_solutions (const VecRef< R > &params, const std::vector< int > &roots, const subspace::Matrix< double > &solutions, const CVecRef< P > &pparams, const CVecRef< Q > &qparams, const CVecRef< Q > &dparams, size_t oP, size_t oQ, size_t oD, array::ArrayHandler< R, R > &handler_rr, array::ArrayHandler< R, P > &handler_rp, array::ArrayHandler< R, Q > &handler_rq)
	Construct solutions. More...
template<class Container >
void	delete_parameters (std::vector< int > indices, Container &params)
	Removes parameters. More...
template<class SFacet >
std::map< std::string, std::string >	capitalize_keys (const options_map &options, const SFacet &facet)

Function Documentation

capitalize_keys()

template<class SFacet >

std::map< std::string, std::string > molpro::linalg::itsolv::util::capitalize_keys	(	const options_map &	options,
		const SFacet &	facet
	)

Returns options map with capitalized keys

Note

SFacet should be util::StringFacet, it is templated to reduce header bloat

construct_solutions()

template<class R , class Q , class P >

void molpro::linalg::itsolv::util::construct_solutions	(	const VecRef< R > &	params,
		const std::vector< int > &	roots,
		const subspace::Matrix< double > &	solutions,
		const CVecRef< P > &	pparams,
		const CVecRef< Q > &	qparams,
		const CVecRef< Q > &	dparams,
		size_t	oP,
		size_t	oQ,
		size_t	oD,
		array::ArrayHandler< R, R > &	handler_rr,
		array::ArrayHandler< R, P > &	handler_rp,
		array::ArrayHandler< R, Q > &	handler_rq
	)

Construct solutions.

Parameters

params	parameters for storing solutions
roots	roots to construct
solutions	solution matrix in the subspace with solutions in rows
pparams	P space parameters
qparams	Q space parameters
dparams	D space parameters
oP	offset to P space in subspace
oQ	offset to Q space in subspace
oD	offset to D space in subspace
handler_rr	array handler
handler_rp	array handler
handler_rq	array handler

construct_zeroed_copy()

template<class R , class Q >

Q molpro::linalg::itsolv::util::construct_zeroed_copy	(	const R &	param,
		array::ArrayHandler< Q, R > &	handler
	)

Copy R parameter to Q and zero it. This ensures same size and distribution of the copy.

delete_parameters()

template<class Container >

void molpro::linalg::itsolv::util::delete_parameters	(	std::vector< int >	indices,
		Container &	params
	)

Removes parameters.

Parameters

indices	indices of parameters to remove
params	list of parameters

is_iota()

template<class ForwardIt , class EndIterator , typename Int >

bool molpro::linalg::itsolv::util::is_iota	(	ForwardIt	it_start,
		EndIterator	it_end,
		Int	value_start
	)

Returns true if iterator range contains integers starting with value_start and sequentially incremented by 1, as in std::iota.

remove_null_vectors()

template<typename value_type , typename value_type_abs >

void molpro::linalg::itsolv::util::remove_null_vectors	(	subspace::Matrix< value_type > &	lin_trans,
		std::vector< value_type_abs > &	norm,
		const size_t	start,
		const size_t	end,
		const value_type_abs	norm_thresh
	)

Remove vectors considered null from the linear transformation matrix.

Parameters

lin_trans	linear transformation matrix (row-wise)
norm	norms of transformed vectors
start	start row to start screening
end	exclusive end row to stop screening
norm_thresh	threshold to decided if the vector is null