madness::XNonlinearSolver< T, C, Alloc > Class Template Reference

Generalized version of NonlinearSolver not limited to a single madness function. More...

#include <nonlinsol.h>

Collaboration diagram for madness::XNonlinearSolver< T, C, Alloc >:

Public Member Functions
	XNonlinearSolver (const Alloc &alloc=Alloc(), bool print=false)
	XNonlinearSolver (const XNonlinearSolver &other)
void	clear_subspace ()
Tensor< C >	get_c () const
std::vector< T > &	get_plist ()
std::vector< T > &	get_rlist ()
std::vector< T > &	get_ulist ()
void	initialize (const T &u_initial)
void	set_maxsub (int maxsub)
T	update (const T &u, const T &r, const double rcondtol=1e-8, const double cabsmax=1000.0)
	Computes next trial solution vector.
T	update (const T &u_preliminary, const double rcondtol=1e-8, const double cabsmax=1000.0)
	Computes next trial solution vector.

Public Attributes
bool	do_print

Private Attributes
Alloc	alloc
Tensor< C >	c
	coefficients for linear combination
unsigned int	maxsub
	Maximum size of subspace dimension.
std::vector< T >	plist
	Subspace information.
Tensor< C >	Q
std::vector< T >	rlist
std::vector< T >	ulist

Detailed Description

template<class T, class C = double, class Alloc = default_allocator<T>>
class madness::XNonlinearSolver< T, C, Alloc >

Generalized version of NonlinearSolver not limited to a single madness function.

This solves the equation where u and r are both of type T and inner products between two items of type T produce a number of type C (defaulting to double). The type T must support storage in an STL vector, scaling by a constant of type C, inplace addition (+=), subtraction, allocation with value zero, and inner products computed with the interface inner(a,b). Have a look in examples/testsolver.cc for a simple but complete example, and in examples/h2dynamic.cc for a more complex example.

I've not yet tested with anything except C=double and I think that the KAIN routine will need extending for anything else.

Constructor & Destructor Documentation

XNonlinearSolver() [1/2]

template<class T , class C = double, class Alloc = default_allocator<T>>

madness::XNonlinearSolver< T, C, Alloc >::XNonlinearSolver ( const Alloc &  alloc = Alloc(), bool  print = false  )

inline

XNonlinearSolver() [2/2]

template<class T , class C = double, class Alloc = default_allocator<T>>

madness::XNonlinearSolver< T, C, Alloc >::XNonlinearSolver ( const XNonlinearSolver< T, C, Alloc > &  other )

inline

Member Function Documentation

clear_subspace()

template<class T , class C = double, class Alloc = default_allocator<T>>

void madness::XNonlinearSolver< T, C, Alloc >::clear_subspace ( )

inline

References madness::XNonlinearSolver< T, C, Alloc >::plist, madness::XNonlinearSolver< T, C, Alloc >::Q, madness::XNonlinearSolver< T, C, Alloc >::rlist, and madness::XNonlinearSolver< T, C, Alloc >::ulist.

Referenced by madness::XNonlinearSolver< T, C, Alloc >::initialize(), iterate(), and madness::Zcis::iterate().

get_c()

template<class T , class C = double, class Alloc = default_allocator<T>>

Tensor< C > madness::XNonlinearSolver< T, C, Alloc >::get_c ( ) const

inline

References madness::XNonlinearSolver< T, C, Alloc >::c.

get_plist()

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector< T > & madness::XNonlinearSolver< T, C, Alloc >::get_plist ( )

inline

References madness::XNonlinearSolver< T, C, Alloc >::plist.

get_rlist()

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector< T > & madness::XNonlinearSolver< T, C, Alloc >::get_rlist ( )

inline

References madness::XNonlinearSolver< T, C, Alloc >::rlist.

get_ulist()

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector< T > & madness::XNonlinearSolver< T, C, Alloc >::get_ulist ( )

inline

References madness::XNonlinearSolver< T, C, Alloc >::ulist.

initialize()

template<class T , class C = double, class Alloc = default_allocator<T>>

void madness::XNonlinearSolver< T, C, Alloc >::initialize ( const T &  u_initial )

inline

References madness::XNonlinearSolver< T, C, Alloc >::alloc, madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), madness::XNonlinearSolver< T, C, Alloc >::plist, and madness::XNonlinearSolver< T, C, Alloc >::ulist.

Referenced by test_with_function().

set_maxsub()

template<class T , class C = double, class Alloc = default_allocator<T>>

void madness::XNonlinearSolver< T, C, Alloc >::set_maxsub ( int  maxsub )

inline

References madness::XNonlinearSolver< T, C, Alloc >::maxsub.

Referenced by iterate(), run(), DF::solve_occupied(), and madness::PNO::t_solve().

update() [1/2]

template<class T , class C = double, class Alloc = default_allocator<T>>

T madness::XNonlinearSolver< T, C, Alloc >::update ( const T &  u, const T &  r, const double  rcondtol = 1e-8, const double  cabsmax = 1000.0  )

inline

Computes next trial solution vector.

You are responsible for performing step restriction or line search (not necessary for linear problems).

Parameters

u	Current solution vector
r	Corresponding residual

Returns

Next trial solution vector

Parameters

[in]	rcondtol	rcond less than this will cause the subspace to be shrunk due to linear dependence
[in]	cabsmax	maximum element of c greater than this will cause the subspace to be shrunk due to li

References madness::XNonlinearSolver< T, C, Alloc >::alloc, madness::XNonlinearSolver< T, C, Alloc >::c, madness::check_linear_dependence(), madness::copy(), madness::XNonlinearSolver< T, C, Alloc >::do_print, madness::inner(), madness::KAIN(), madness::XNonlinearSolver< T, C, Alloc >::maxsub, madness::print(), madness::XNonlinearSolver< T, C, Alloc >::Q, madness::XNonlinearSolver< T, C, Alloc >::rlist, T(), u(), and madness::XNonlinearSolver< T, C, Alloc >::ulist.

Referenced by iterate(), madness::Zcis::iterate(), madness::PNO::t_solve(), and test_with_function().

update() [2/2]

template<class T , class C = double, class Alloc = default_allocator<T>>

T madness::XNonlinearSolver< T, C, Alloc >::update ( const T &  u_preliminary, const double  rcondtol = 1e-8, const double  cabsmax = 1000.0  )

inline

Computes next trial solution vector.

this version of update avoids using the residual by computing it on the fly note the distinction between u_preliminary (input) and u_kain (output) residual[i] = u_kain[i] - u_preliminary[i+1] ulist[i] = u_kain[i] plist[i] = u_preliminary[i]

Parameters

[in]	u_preliminary	new solution before KAIN
[out]	u_kain	new solution after KAIN

References madness::XNonlinearSolver< T, C, Alloc >::alloc, madness::XNonlinearSolver< T, C, Alloc >::c, madness::change_tree_state(), madness::check_linear_dependence(), madness::compressed, madness::copy(), madness::XNonlinearSolver< T, C, Alloc >::do_print, madness::inner(), madness::KAIN(), MADNESS_CHECK_THROW, madness::XNonlinearSolver< T, C, Alloc >::maxsub, p(), madness::XNonlinearSolver< T, C, Alloc >::plist, madness::print(), madness::XNonlinearSolver< T, C, Alloc >::Q, madness::reconstruct(), madness::reconstructed, madness::XNonlinearSolver< T, C, Alloc >::rlist, T(), madness::TT_FULL, u(), madness::XNonlinearSolver< T, C, Alloc >::ulist, madness::unknown, and v.

Member Data Documentation

alloc

template<class T , class C = double, class Alloc = default_allocator<T>>

Alloc madness::XNonlinearSolver< T, C, Alloc >::alloc

private

Referenced by madness::XNonlinearSolver< T, C, Alloc >::initialize(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

c

template<class T , class C = double, class Alloc = default_allocator<T>>

Tensor<C> madness::XNonlinearSolver< T, C, Alloc >::c

private

coefficients for linear combination

Referenced by madness::XNonlinearSolver< T, C, Alloc >::get_c(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

do_print

template<class T , class C = double, class Alloc = default_allocator<T>>

bool madness::XNonlinearSolver< T, C, Alloc >::do_print

Referenced by iterate(), madness::PNO::t_solve(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

maxsub

template<class T , class C = double, class Alloc = default_allocator<T>>

unsigned int madness::XNonlinearSolver< T, C, Alloc >::maxsub

private

Maximum size of subspace dimension.

Referenced by madness::XNonlinearSolver< T, C, Alloc >::set_maxsub(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

plist

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector<T> madness::XNonlinearSolver< T, C, Alloc >::plist

private

Subspace information.

Referenced by madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), madness::XNonlinearSolver< T, C, Alloc >::get_plist(), madness::XNonlinearSolver< T, C, Alloc >::initialize(), and madness::XNonlinearSolver< T, C, Alloc >::update().

Q

template<class T , class C = double, class Alloc = default_allocator<T>>

Tensor<C> madness::XNonlinearSolver< T, C, Alloc >::Q

private

Referenced by madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

rlist

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector<T> madness::XNonlinearSolver< T, C, Alloc >::rlist

private

Referenced by madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), madness::XNonlinearSolver< T, C, Alloc >::get_rlist(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

ulist

template<class T , class C = double, class Alloc = default_allocator<T>>

std::vector<T> madness::XNonlinearSolver< T, C, Alloc >::ulist

private

Referenced by madness::XNonlinearSolver< T, C, Alloc >::clear_subspace(), madness::XNonlinearSolver< T, C, Alloc >::get_ulist(), madness::XNonlinearSolver< T, C, Alloc >::initialize(), madness::XNonlinearSolver< T, C, Alloc >::update(), and madness::XNonlinearSolver< T, C, Alloc >::update().

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

• nonlinsol.h