molpro::linalg::itsolv::subspace::xspace Namespace Reference

Classes
struct	NewData
	New sections of equation data. More...

Functions
template<class R , class Q , class P >
auto	update_qspace_data (const CVecRef< R > &params, const CVecRef< R > &actions, const CVecRef< P > &pparams, const CVecRef< Q > &qparams, const CVecRef< Q > &qactions, const CVecRef< Q > &dparams, const CVecRef< Q > &dactions, const CVecRef< Q > &rhs, const Dimensions &dims, ArrayHandlers< R, Q, P > &handlers, Logger &logger, bool hermitian=false, bool action_dot_action=false, const CVecRef< R > &metric_actions={})
	Returns new sections of equation data.
template<class Q , class P >
auto	update_dspace_overlap_data (const CVecRef< P > &pparams, const CVecRef< Q > &qparams, const CVecRef< Q > &dparams, const CVecRef< Q > &rhs, array::ArrayHandler< Q, P > &handler_qp, array::ArrayHandler< Q, Q > &handler_qq, Logger &logger)
	Calculates overlap blocks between D space and the rest of the subspace.
template<class Q , class P >
auto	update_dspace_action_data (const CVecRef< P > &pparams, const CVecRef< Q > &qparams, const CVecRef< Q > &qactions, const CVecRef< Q > &dparams, const CVecRef< Q > &dactions, array::ArrayHandler< Q, P > &handler_qp, array::ArrayHandler< Q, Q > &handler_qq, Logger &logger)
	Calculates action blocks between D space and the rest of the subspace.
template<typename value_type >
Matrix< value_type >	metric_with_new_dspace (const Matrix< value_type > &metric, const Dimensions &dims, const std::vector< std::size_t > &q_delete, const Matrix< value_type > &dcoefficients)
	The metric matrix of the subspace after the deletion of Q vectors and their replacement, together with the old D vectors, by new D vectors, obtained by transforming the current metric matrix rather than from the vectors.
template<typename T >
void	copy_dspace_eqn_data (const NewData< T > &new_data, SubspaceData< T > &data, const subspace::EqnData e, const Dimensions &dims)

Function Documentation

copy_dspace_eqn_data()

template<typename T >

void molpro::linalg::itsolv::subspace::xspace::copy_dspace_eqn_data	(	const NewData< T > &	new_data,
		SubspaceData< T > &	data,
		const subspace::EqnData	e,
		const Dimensions &	dims
	)

metric_with_new_dspace()

template<typename value_type >

Matrix< value_type > molpro::linalg::itsolv::subspace::xspace::metric_with_new_dspace	(	const Matrix< value_type > &	metric,
		const Dimensions &	dims,
		const std::vector< std::size_t > &	q_delete,
		const Matrix< value_type > &	dcoefficients
	)

The metric matrix of the subspace after the deletion of Q vectors and their replacement, together with the old D vectors, by new D vectors, obtained by transforming the current metric matrix rather than from the vectors.

Parameters

metric	the current metric matrix
dims	the current dimensions
q_delete	indices of the Q vectors to be deleted
dcoefficients	the coefficients of the new D vectors, as returned by construct_dspace()

Returns

the metric matrix of P, the remaining Q, and the new D vectors, in this order

update_dspace_action_data()

template<class Q , class P >

auto molpro::linalg::itsolv::subspace::xspace::update_dspace_action_data	(	const CVecRef< P > &	pparams,
		const CVecRef< Q > &	qparams,
		const CVecRef< Q > &	qactions,
		const CVecRef< Q > &	dparams,
		const CVecRef< Q > &	dactions,
		array::ArrayHandler< Q, P > &	handler_qp,
		array::ArrayHandler< Q, Q > &	handler_qq,
		Logger &	logger
	)

Calculates action blocks between D space and the rest of the subspace.

update_dspace_overlap_data()

template<class Q , class P >

auto molpro::linalg::itsolv::subspace::xspace::update_dspace_overlap_data	(	const CVecRef< P > &	pparams,
		const CVecRef< Q > &	qparams,
		const CVecRef< Q > &	dparams,
		const CVecRef< Q > &	rhs,
		array::ArrayHandler< Q, P > &	handler_qp,
		array::ArrayHandler< Q, Q > &	handler_qq,
		Logger &	logger
	)

Calculates overlap blocks between D space and the rest of the subspace.

update_qspace_data()

template<class R , class Q , class P >

auto molpro::linalg::itsolv::subspace::xspace::update_qspace_data	(	const CVecRef< R > &	params,
		const CVecRef< R > &	actions,
		const CVecRef< P > &	pparams,
		const CVecRef< Q > &	qparams,
		const CVecRef< Q > &	qactions,
		const CVecRef< Q > &	dparams,
		const CVecRef< Q > &	dactions,
		const CVecRef< Q > &	rhs,
		const Dimensions &	dims,
		ArrayHandlers< R, Q, P > &	handlers,
		Logger &	logger,
		bool	hermitian = false,
		bool	action_dot_action = false,
		const CVecRef< R > &	metric_actions = {}
	)

Returns new sections of equation data.

If metric_actions is not empty, the blocks of the metric matrix, EqnData::M, are calculated too, from the actions of the metric on the new parameters alone: as the metric M is Hermitian, <x|M b> = <M x|b> for a new parameter x and any subspace vector b. These are calculated together with the overlaps <x|b>, so that each b is read once.