madness::kain_solver_helper_struct Struct Reference

The structure needed if the kain solver shall be used. More...

#include <TDA.h>

Public Member Functions
	kain_solver_helper_struct ()
void	sanity_check (const xfunctionsT &xfunctions) const
void	initialize (World &world, const size_t excitations, const size_t nnoct, const bool kain)
void	update (xfunctionsT &xfunctions)
void	transform_subspace (World &world, const madness::Tensor< double > U)
void	reduce_subspace (const size_t i)
void	erase_subspace (const size_t i)
void	increase_subspace (World &world, const xfunctionsT &xfunctions)
std::vector< vecfuncT >	transform_vecfunctions (World &world, const std::vector< vecfuncT > &xfunctions, const madness::Tensor< double > U) const

Detailed Description

The structure needed if the kain solver shall be used.

Constructor & Destructor Documentation

madness::kain_solver_helper_struct::kain_solver_helper_struct ( )

inline

Member Function Documentation

void madness::kain_solver_helper_struct::erase_subspace ( const size_t  i )

inline

Only erase the subspace, not delete the solver use this if you replace xfunctions

Parameters

[in]

i

the number of the solver/xfunction which subspace should be erased

References MADNESS_EXCEPTION.

void madness::kain_solver_helper_struct::increase_subspace ( World &  world, const xfunctionsT &  xfunctions  )

inline

increase the subspace: adding new solvers use this if you add new xfunctions

Parameters

[in]	world	the world
[in]	xfunctions	the current xfunctions (which have been extended)

References sanity_check(), and madness::XNonlinearSolver< T, C, Alloc >::set_maxsub().

Referenced by madness::TDA::solve().

void madness::kain_solver_helper_struct::initialize ( World &  world, const size_t  excitations, const size_t  nnoct, const bool  kain  )

inline

Initialize the kain solver helper structure

Parameters

[in]	world	the world
[in]	excitations	the number of excitations planned to calculate
[in]	nnoct	the number of occupied (non frozen) orbitals = the number of response orbitals
[in]	kain	true if kain should be used, false if not (when false it is just the default initialization)
[in]	allatonce	should all xfunctions be solved ad once or not (currently: not)
[in]	guess_iter_	number of guess iterations (not needed anymore)

References madness::XNonlinearSolver< T, C, Alloc >::set_maxsub().

Referenced by madness::TDA::setup().

void madness::kain_solver_helper_struct::reduce_subspace ( const size_t  i )

inline

reduce the subspace: delete whole solvers Use this if you delete xfunctions

Parameters

[in]

i

the number of the xfunction that was deleted

void madness::kain_solver_helper_struct::sanity_check ( const xfunctionsT &  xfunctions ) const

inline

Check if everything is fine within the kain solver (use this when adding or deleting xfunctions)

Parameters

[in]

xfunctions,the

xfunctions of the current iteration

References MADNESS_EXCEPTION.

Referenced by increase_subspace(), and madness::TDA::solve().

void madness::kain_solver_helper_struct::transform_subspace ( World &  world, const madness::Tensor< double >  U  )

inline

Transform the Kain subspace(s)

Parameters

[in]	world	the world
[in]	U	The transformation matrix

References k, and transform_vecfunctions().

std::vector<vecfuncT> madness::kain_solver_helper_struct::transform_vecfunctions ( World &  world, const std::vector< vecfuncT > &  xfunctions, const madness::Tensor< double >  U  ) const

inline

Helper function for the transform_subspace function of the structure

Parameters

[in]	world	the world
[in]	xfunctions	a vector of vectorfunctions
[in]	U	the transformation matrix
[out]	U*xfunctions	: the transformed vector of vectorfunctions

References madness::compress(), madness::gaxpy(), and madness::World::size().

Referenced by transform_subspace().

void madness::kain_solver_helper_struct::update ( xfunctionsT &  xfunctions )

inline

Update the current response orbitals x of the xfunctions structures

Parameters

[in]

xfunctions

a vector if xfunctions structures of the current iteration (each xfunction should contain the x and curren_residuals)

References k, MADNESS_EXCEPTION, madness::sub(), and madness::xfunction::x.

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The documentation for this struct was generated from the following file:

• TDA.h