madness::X_space Struct Reference

#include <x_space.h>

Inheritance diagram for madness::X_space:

Collaboration diagram for madness::X_space:

Public Member Functions
	X_space ()
	X_space (const X_space &A)
	X_space (World &world, size_t n_states, size_t n_orbitals)
void	clear ()
auto	component_norm2s () const -> Tensor< double >
X_space	copy () const
auto	copy (const std::shared_ptr< WorldDCPmapInterface< Key< 3 >>> &p_map, bool fence=false) const -> X_space
auto	norm2s () const -> Tensor< double >
size_t	num_orbitals () const
size_t	num_states () const
auto	operator+= (const X_space &B) -> X_space &
auto	operator= (const X_space &B) -> X_space &
void	pop_back ()
void	push_back (const vector_real_function_3d &vx, const vector_real_function_3d &vy)
void	reset_active ()
void	set_active (const std::list< size_t > &new_active)
void	truncate ()
void	truncate (double thresh)

Static Public Member Functions
static X_space	zero_functions (World &world, size_t n_states, size_t n_orbitals)

Public Attributes
std::list< size_t >	active
response_space	x
response_space	y

Private Attributes
size_t	n_orbitals
size_t	n_states

Friends
template<typename T >
auto	binary_apply (const X_space &A, const X_space &B, T &func) -> X_space
template<class T >
auto	binary_inplace (X_space &A, const X_space &B, const T &func)
auto	inner (const X_space &A, const X_space &B) -> Tensor< double >
	Computes the matrix elements between two response spaces. More...
auto	inplace_apply (X_space &A, const std::function< void(vector_real_function_3d &)> &func) -> void
auto	oop_apply (const X_space &A, const std::function< vector_real_function_3d(const vector_real_function_3d &)> &func) -> X_space
	Apply a function to the X_space. More...
X_space	operator* (const double &b, const X_space &A)
auto	operator* (const Function< double, 3 > &f, const X_space &A) -> X_space
X_space	operator* (const X_space &A, const double &b)
X_space	operator* (const X_space &A, const Function< double, 3 > &f)
auto	operator* (const X_space &A, const Tensor< double > &b) -> X_space
auto	operator+ (const X_space &A, const X_space &B) -> X_space
X_space	operator- (const X_space &A, const X_space &B)
auto	same_size (const X_space &A, const X_space &B) -> bool
auto	size_orbitals (const X_space &x) -> size_t
auto	size_states (const X_space &x) -> size_t

Constructor & Destructor Documentation

X_space() [1/3]

madness::X_space::X_space ( )

inline

Referenced by copy(), and zero_functions().

X_space() [2/3]

madness::X_space::X_space ( const X_space &  A )

inline

X_space() [3/3]

madness::X_space::X_space ( World &  world, size_t  n_states, size_t  n_orbitals  )

inline

References reset_active().

Member Function Documentation

clear()

void madness::X_space::clear ( )

inline

References active, madness::response_space::clear(), x, and y.

component_norm2s()

auto madness::X_space::component_norm2s ( ) const -> Tensor<double>

inline

References n_orbitals, n_states, madness::norm2s_T(), madness::to_flattened_vector(), and x.

copy() [1/2]

X_space madness::X_space::copy ( ) const

inline

References X_space(), active, madness::copy(), x, and y.

copy() [2/2]

auto madness::X_space::copy ( const std::shared_ptr< WorldDCPmapInterface< Key< 3 >>> &  p_map, bool  fence = false  ) const -> X_space

inline

Create a new copy of the function with different distribution and optional fence Works in either basis. Different distributions imply asynchronous communication and the optional fence is collective.

References X_space(), madness::copy(), x, and y.

norm2s()

auto madness::X_space::norm2s ( ) const -> Tensor<double>

inline

References b, madness::WorldGopInterface::fence(), madness::World::gop, madness::norm2(), num_states(), madness::to_response_matrix(), and x.

num_orbitals()

size_t madness::X_space::num_orbitals ( ) const

inline

References n_orbitals.

Referenced by madness::do_vtk_plots(), and push_back().

num_states()

size_t madness::X_space::num_states ( ) const

inline

References n_states.

Referenced by madness::do_vtk_plots(), and norm2s().

operator+=()

auto madness::X_space::operator+= ( const X_space &  B ) -> X_space &

inline

References a, b, binary_inplace, madness::gaxpy(), MADNESS_ASSERT, and same_size.

operator=()

auto madness::X_space::operator= ( const X_space &  B ) -> X_space &

inline

pop_back()

void madness::X_space::pop_back ( )

inline

References active, n_orbitals, n_states, madness::response_space::pop_back(), x, and y.

push_back()

void madness::X_space::push_back ( const vector_real_function_3d &  vx, const vector_real_function_3d &  vy  )

inline

References active, MADNESS_ASSERT, n_orbitals, n_states, num_orbitals(), madness::response_space::push_back(), madness::response_space::size(), x, and y.

reset_active()

void madness::X_space::reset_active ( )

inline

References active, and n_states.

Referenced by X_space().

set_active()

void madness::X_space::set_active ( const std::list< size_t > &  new_active )

inline

References madness::response_space::active, active, x, and y.

truncate() [1/2]

void madness::X_space::truncate ( )

inline

References inplace_apply, madness::to_response_matrix(), and madness::truncate().

truncate() [2/2]

void madness::X_space::truncate ( double  thresh )

inline

References inplace_apply, thresh, madness::to_response_matrix(), and madness::truncate().

zero_functions()

static X_space madness::X_space::zero_functions ( World &  world, size_t  n_states, size_t  n_orbitals  )

inlinestatic

References X_space(), madness::WorldGopInterface::fence(), madness::World::gop, n_orbitals, and n_states.

Referenced by madness::X_vector::X_vector(), and TEST_CASE().

Friends And Related Function Documentation

binary_apply

template<typename T >

auto binary_apply ( const X_space &  A, const X_space &  B, T &  func  ) -> X_space

friend

binary_inplace

template<class T >

auto binary_inplace ( X_space &  A, const X_space &  B, const T &  func  )

friend

Referenced by operator+=().

inner

auto inner ( const X_space &  A, const X_space &  B  ) -> Tensor<double>

friend

Computes the matrix elements between two response spaces.

cij=inner(ai,bj)

Parameters

A
B

Returns

Tensor<double>

inplace_apply

auto inplace_apply ( X_space &  A, const std::function< void(vector_real_function_3d &)> &  func  ) -> void

friend

Referenced by truncate().

oop_apply

auto oop_apply ( const X_space &  A, const std::function< vector_real_function_3d(const vector_real_function_3d &)> &  func  ) -> X_space

friend

Apply a function to the X_space.

Parameters

A
func

Returns

operator* [1/5]

X_space operator* ( const double &  b, const X_space &  A  )

friend

operator* [2/5]

auto operator* ( const Function< double, 3 > &  f, const X_space &  A  ) -> X_space

friend

operator* [3/5]

X_space operator* ( const X_space &  A, const double &  b  )

friend

operator* [4/5]

X_space operator* ( const X_space &  A, const Function< double, 3 > &  f  )

friend

operator* [5/5]

auto operator* ( const X_space &  A, const Tensor< double > &  b  ) -> X_space

friend

operator+

auto operator+ ( const X_space &  A, const X_space &  B  ) -> X_space

friend

operator-

X_space operator- ( const X_space &  A, const X_space &  B  )

friend

same_size

auto same_size ( const X_space &  A, const X_space &  B  ) -> bool

friend

Referenced by operator+=(), and madness::X_vector::operator+=().

size_orbitals

auto size_orbitals ( const X_space &  x ) -> size_t

friend

size_states

auto size_states ( const X_space &  x ) -> size_t

friend

Member Data Documentation

active

std::list<size_t> madness::X_space::active

Referenced by clear(), copy(), pop_back(), push_back(), reset_active(), and set_active().

n_orbitals

size_t madness::X_space::n_orbitals

private

Referenced by component_norm2s(), num_orbitals(), pop_back(), push_back(), and zero_functions().

n_states

size_t madness::X_space::n_states

private

Referenced by component_norm2s(), num_states(), pop_back(), push_back(), reset_active(), and zero_functions().

x

response_space madness::X_space::x

Referenced by madness::X_vector::X_vector(), clear(), component_norm2s(), copy(), madness::X_vector::copy(), dipole_generator(), madness::do_vtk_plots(), molresponseExchange(), norm2s(), nuclear_generator(), pop_back(), push_back(), and set_active().

y

response_space madness::X_space::y

Referenced by madness::X_vector::X_vector(), clear(), copy(), madness::X_vector::copy(), dipole_generator(), madness::do_vtk_plots(), nuclear_generator(), pop_back(), push_back(), and set_active().

---

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

• x_space.h