#include <pointgroupsymmetry.h>

Collaboration diagram for madness::projector_irrep:

[legend]

Public Member Functions
	projector_irrep ()=default
	default ctor

	projector_irrep (std::string pointgroup, std::string irrep="all")
	ctor takes the point group and the optionally the irrep

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	create_symmetry_adapted_basis (const Function< T, NDIM > &rhs, const Function< typename Tensor< T >::scalar_type, NDIM > &metric, std::vector< std::string > &sirreps)
	create a symmetry-adapted basis from a single function

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	create_symmetry_adapted_basis (const Function< T, NDIM > &rhs, std::vector< std::string > &sirreps)
	create a symmetry-adapted basis from a single function

std::vector< std::string >	get_all_irreps () const

std::vector< int >	get_canonical_to_irrep_map (std::vector< std::string > sirreps) const
	get a mapping canonical to irrep-sorting

bool	get_orthonormalize_irreps () const
	get the verbosity level

std::string	get_pointgroup () const
	get the point group name

charactertable	get_table () const
	return the character table

int	get_verbosity () const
	get the verbosity level

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	operator() (const Function< T, NDIM > &rhs) const
	projector on a given irrep

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vrhs) const
	projector on a given irrep

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vrhs, const Function< typename Tensor< T >::scalar_type, NDIM > &metric) const
	projector on a given irrep

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vrhs, const Function< typename Tensor< T >::scalar_type, NDIM > &metric, std::vector< std::string > &sirreps) const
	projector on a given irrep

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	operator() (const std::vector< Function< T, NDIM > > &vrhs, std::vector< std::string > &sirreps) const
	projector on a given irrep

void	print_character_table () const
	print the character table

void	print_info (World &world) const
	print the parameters of this projector

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	project_on_irreps (const std::vector< Function< T, NDIM > > &vhrs, const std::vector< std::string > &irreps) const
	(re-)project the argument on the given irreps

std::vector< std::string >	reduce (const std::string irrep1, const std::string irrep2) const
	reduce a product of two irreps

std::vector< std::string >	reduce (const std::string irrep1, const std::string irrep2, const std::string irrep3) const
	reduce a product of three irreps

std::vector< std::string >	reduce (const std::string irrep1, const std::string irrep2, const std::string irrep3, const std::string irrep4) const
	reduce a product of four irreps

std::vector< std::string >	reduce (const std::vector< std::string > reps) const
	reduce a reducible representation

projector_irrep &	set_irrep (std::string irrep)
	set the irrep on which this projector projects

projector_irrep &	set_lindep (const double ld)
	set the linear dependency threshold

projector_irrep &	set_ordering (const std::string o)
	set the ordering after symmetrization: irreps or keep as is

projector_irrep &	set_orthonormalize_irreps (bool flag)
	get the verbosity level

projector_irrep &	set_verbosity (int v)
	set the verbosity level

Static Public Member Functions
template<typename R >
static std::vector< R >	resort (const std::vector< int > map, const std::vector< R > &vrhs)
	given a mapping resort

template<typename R >
static std::vector< R >	reverse_resort (const std::vector< int > map, const std::vector< R > &vrhs)
	given a mapping resort

Private Member Functions
template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	apply_symmetry_operators (const std::vector< Function< T, NDIM > > &vrhs, Function< typename Tensor< T >::scalar_type, NDIM > metric, std::vector< std::string > &sirreps) const
	symmetrize a vector of functions

const charactertable	get_table (std::string pointgroup)
	return the character table according to the requested point group

charactertable	make_c1_table () const

charactertable	make_c2_table () const

charactertable	make_c2h_table () const

charactertable	make_c2v_table () const

charactertable	make_ci_table () const

charactertable	make_cs_table () const

charactertable	make_d2_table () const

charactertable	make_d2h_table () const

template<typename T , std::size_t NDIM>
std::vector< Function< T, NDIM > >	sort_to_irreps (std::vector< Function< T, NDIM > > &vrhs, std::vector< std::string > &sirreps) const
	sort the functions according to their irreps

Private Attributes
std::string	irrep_ ="all"
	choose one of the irreps or "all"

bool	keep_ordering_ =true
	after projection: result functions being ordered according to irreps or ordering unchanged

double	lindep_ =1.e-3
	linear dependency threshold for the orthogonalization

bool	orthonormalize_irreps_ =true
	orthonormalize within the irreps or simply discard linear dependent vectors

charactertable	table_

int	verbosity_ =1
	verbosity level

Constructor & Destructor Documentation

◆ projector_irrep() [1/2]

madness::projector_irrep::projector_irrep ( )

default

default ctor

◆ projector_irrep() [2/2]

madness::projector_irrep::projector_irrep	(	std::string	pointgroup,
		std::string	irrep = `"all"`
	)

inline

ctor takes the point group and the optionally the irrep

References get_table(), set_irrep(), and table_.

Member Function Documentation

◆ apply_symmetry_operators()

template<typename T , std::size_t NDIM>

template std::vector< Function< double_complex, 3 > > madness::projector_irrep::apply_symmetry_operators	(	const std::vector< Function< T, NDIM > > &	vrhs,
		Function< typename Tensor< T >::scalar_type, NDIM >	metric,
		std::vector< std::string > &	sirreps
	)		const

private

symmetrize a vector of functions

project a number of functions on a given number of irreps linear dependencies are removed, the functions are orthonormalized vanishing input functions are mapped onto vanishing output functions with irrep "null" the number of input and output function is expected to be the same!

Parameters

[in]	vrhs	vector of functions to be projected on the irrep
[in]	vbra	bra of vrhs if applicable (if bra /= ket), may be empty
[out]	sirrep	vector with the irrep names corresponding to the result

References madness::_(), madness::change_tree_state(), madness::compressed, madness::copy(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, madness::imag(), madness::inner(), madness::inverse(), irrep_, madness::charactertable::irreps_, keep_ordering_, lindep_, MADNESS_ASSERT, MADNESS_CHECK, MADNESS_EXCEPTION, madness::matrix_inner(), madness::charactertable::mullikan_, madness::nonlinear_vector_solver(), madness::charactertable::operators_, madness::charactertable::order_, orthonormalize_irreps_, madness::print(), madness::real(), madness::rr_cholesky(), madness::charactertable::schoenflies_, madness::World::size(), sort_to_irreps(), madness::Tensor< T >::sum(), madness::syev(), table_, madness::transform(), madness::truncate(), v, and verbosity_.

Referenced by create_symmetry_adapted_basis(), create_symmetry_adapted_basis(), operator()(), operator()(), operator()(), and operator()().

◆ create_symmetry_adapted_basis() [1/2]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::create_symmetry_adapted_basis	(	const Function< T, NDIM > &	rhs,
		const Function< typename Tensor< T >::scalar_type, NDIM > &	metric,
		std::vector< std::string > &	sirreps
	)

inline

create a symmetry-adapted basis from a single function

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), and madness::nonlinear_vector_solver().

◆ create_symmetry_adapted_basis() [2/2]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::create_symmetry_adapted_basis	(	const Function< T, NDIM > &	rhs,
		std::vector< std::string > &	sirreps
	)

inline

create a symmetry-adapted basis from a single function

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), NDIM, and madness::nonlinear_vector_solver().

◆ get_all_irreps()

std::vector< std::string > madness::projector_irrep::get_all_irreps ( ) const

inline

References madness::charactertable::mullikan_, and table_.

Referenced by reduce().

◆ get_canonical_to_irrep_map()

std::vector< int > madness::projector_irrep::get_canonical_to_irrep_map ( std::vector< std::string > sirreps ) const

inline

get a mapping canonical to irrep-sorting

References m, madness::charactertable::mullikan_, madness::nonlinear_vector_solver(), and table_.

Referenced by sort_to_irreps().

◆ get_orthonormalize_irreps()

bool madness::projector_irrep::get_orthonormalize_irreps ( ) const

inline

get the verbosity level

References orthonormalize_irreps_.

◆ get_pointgroup()

std::string madness::projector_irrep::get_pointgroup ( ) const

inline

get the point group name

References madness::charactertable::schoenflies_, and table_.

Referenced by madness::Nemo::do_symmetry().

◆ get_table() [1/2]

charactertable madness::projector_irrep::get_table ( ) const

inline

return the character table

References table_.

Referenced by projector_irrep(), madness::TDHF::check_consistency(), and madness::TDHF::symmetrize().

◆ get_table() [2/2]

const charactertable madness::projector_irrep::get_table ( std::string pointgroup )

inlineprivate

return the character table according to the requested point group

References MADNESS_EXCEPTION, make_c1_table(), make_c2_table(), make_c2h_table(), make_c2v_table(), make_ci_table(), make_cs_table(), make_d2_table(), make_d2h_table(), and madness::nonlinear_vector_solver().

◆ get_verbosity()

int madness::projector_irrep::get_verbosity ( ) const

inline

get the verbosity level

References verbosity_.

Referenced by madness::Nemo::Nemo().

◆ make_c1_table()

charactertable madness::projector_irrep::make_c1_table ( ) const

private

References madness::charactertable::irreps_, madness::charactertable::mullikan_, madness::nonlinear_vector_solver(), madness::charactertable::operators_, madness::charactertable::order_, madness::pg_identity(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_c2_table()

charactertable madness::projector_irrep::make_c2_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_c2z(), madness::pg_identity(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_c2h_table()

charactertable madness::projector_irrep::make_c2h_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_c2z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_xy(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_c2v_table()

charactertable madness::projector_irrep::make_c2v_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_c2z(), madness::pg_identity(), madness::pg_sigma_xz(), madness::pg_sigma_yz(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_ci_table()

charactertable madness::projector_irrep::make_ci_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_identity(), madness::pg_inversion(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_cs_table()

charactertable madness::projector_irrep::make_cs_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_identity(), madness::pg_sigma_xy(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_d2_table()

charactertable madness::projector_irrep::make_d2_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_identity(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ make_d2h_table()

charactertable madness::projector_irrep::make_d2h_table ( ) const

private

References madness::nonlinear_vector_solver(), madness::pg_c2x(), madness::pg_c2y(), madness::pg_c2z(), madness::pg_identity(), madness::pg_inversion(), madness::pg_sigma_xy(), madness::pg_sigma_xz(), madness::pg_sigma_yz(), and madness::charactertable::schoenflies_.

Referenced by get_table().

◆ operator()() [1/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::operator() ( const Function< T, NDIM > & rhs ) const

inline

projector on a given irrep

Returns: a vector[irreps] of a vector of functions

References madness::nonlinear_vector_solver(), and operator()().

Referenced by operator()().

◆ operator()() [2/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::operator() ( const std::vector< Function< T, NDIM > > & vrhs ) const

inline

projector on a given irrep

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), NDIM, and madness::nonlinear_vector_solver().

◆ operator()() [3/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::operator()	(	const std::vector< Function< T, NDIM > > &	vrhs,
		const Function< typename Tensor< T >::scalar_type, NDIM > &	metric
	)		const

inline

projector on a given irrep

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), and madness::nonlinear_vector_solver().

◆ operator()() [4/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::operator()	(	const std::vector< Function< T, NDIM > > &	vrhs,
		const Function< typename Tensor< T >::scalar_type, NDIM > &	metric,
		std::vector< std::string > &	sirreps
	)		const

inline

projector on a given irrep

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), and madness::nonlinear_vector_solver().

◆ operator()() [5/5]

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::operator()	(	const std::vector< Function< T, NDIM > > &	vrhs,
		std::vector< std::string > &	sirreps
	)		const

inline

projector on a given irrep

Returns: a vector[irreps] of a vector of functions

References apply_symmetry_operators(), NDIM, and madness::nonlinear_vector_solver().

◆ print_character_table()

void madness::projector_irrep::print_character_table ( ) const

inline

print the character table

References madness::charactertable::irreps_, madness::charactertable::mullikan_, madness::nonlinear_vector_solver(), op(), madness::charactertable::operators_, madness::print(), madness::charactertable::schoenflies_, and table_.

Referenced by madness::Nemo::Nemo(), print_info(), and reduce().

◆ print_info()

void madness::projector_irrep::print_info ( World & world ) const

inline

print the parameters of this projector

References irrep_, keep_ordering_, lindep_, orthonormalize_irreps_, madness::print(), print_character_table(), madness::World::rank(), madness::charactertable::schoenflies_, table_, and verbosity_.

◆ project_on_irreps()

template<typename T , std::size_t NDIM>

template std::vector< Function< double, 3 > > madness::projector_irrep::project_on_irreps	(	const std::vector< Function< T, NDIM > > &	vhrs,
		const std::vector< std::string > &	irreps
	)		const

(re-)project the argument on the given irreps

Parameters

[in]	vrhs	the vector of functions to be projected on the irreps given by irreps
[in]	irreps	the irreps in order of the functions

Returns: vrhs projected on the irreps

References madness::compress(), madness::copy(), madness::WorldGopInterface::fence(), madness::World::gop, madness::charactertable::irreps_, madness::nonlinear_vector_solver(), madness::charactertable::operators_, madness::charactertable::order_, madness::charactertable::schoenflies_, madness::World::size(), table_, and madness::truncate().

Referenced by madness::TDHF::symmetrize().

◆ reduce() [1/4]

std::vector< std::string > madness::projector_irrep::reduce	(	const std::string	irrep1,
		const std::string	irrep2
	)		const

inline

reduce a product of two irreps

References madness::nonlinear_vector_solver(), and reduce().

◆ reduce() [2/4]

std::vector< std::string > madness::projector_irrep::reduce	(	const std::string	irrep1,
		const std::string	irrep2,
		const std::string	irrep3
	)		const

inline

reduce a product of three irreps

References madness::nonlinear_vector_solver(), and reduce().

◆ reduce() [3/4]

std::vector< std::string > madness::projector_irrep::reduce	(	const std::string	irrep1,
		const std::string	irrep2,
		const std::string	irrep3,
		const std::string	irrep4
	)		const

inline

reduce a product of four irreps

References madness::nonlinear_vector_solver(), and reduce().

◆ reduce() [4/4]

std::vector< std::string > madness::projector_irrep::reduce ( const std::vector< std::string > reps ) const

reduce a reducible representation

Parameters

[in] reps vector or irrep or reduc. reps whose product will be reduced

Returns: vector of irreps constituting the input product

References get_all_irreps(), madness::charactertable::irreps_, MADNESS_ASSERT, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), madness::charactertable::order_, madness::print(), print_character_table(), and table_.

Referenced by madness::TDHF::make_guess_from_initial_diagonalization(), reduce(), reduce(), reduce(), and madness::TDHF::symmetrize().

◆ resort()

template<typename R >

static std::vector< R > madness::projector_irrep::resort	(	const std::vector< int >	map,
		const std::vector< R > &	vrhs
	)

inlinestatic

given a mapping resort

References MADNESS_ASSERT, and madness::nonlinear_vector_solver().

Referenced by sort_to_irreps().

◆ reverse_resort()

template<typename R >

static std::vector< R > madness::projector_irrep::reverse_resort	(	const std::vector< int >	map,
		const std::vector< R > &	vrhs
	)

inlinestatic

given a mapping resort

References MADNESS_ASSERT, and madness::nonlinear_vector_solver().

◆ set_irrep()

projector_irrep & madness::projector_irrep::set_irrep ( std::string irrep )

inline

set the irrep on which this projector projects

References irrep_, MADNESS_EXCEPTION, madness::charactertable::mullikan_, madness::print(), madness::charactertable::schoenflies_, and table_.

Referenced by projector_irrep().

◆ set_lindep()

projector_irrep & madness::projector_irrep::set_lindep ( const double ld )

inline

set the linear dependency threshold

References lindep_, and madness::nonlinear_vector_solver().

Referenced by madness::TDHF::initialize(), and madness::TDHF::make_guess_from_initial_diagonalization().

◆ set_ordering()

projector_irrep & madness::projector_irrep::set_ordering ( const std::string o )

inline

set the ordering after symmetrization: irreps or keep as is

References keep_ordering_, MADNESS_EXCEPTION, madness::nonlinear_vector_solver(), and madness::print().

Referenced by madness::Nemo::Nemo(), madness::OEP::iterate(), madness::OEP::load_restartdata(), and madness::OEP::save_restartdata().

◆ set_orthonormalize_irreps()

projector_irrep & madness::projector_irrep::set_orthonormalize_irreps ( bool flag )

inline

get the verbosity level

References madness::nonlinear_vector_solver(), and orthonormalize_irreps_.

Referenced by madness::Nemo::Nemo(), madness::TDHF::initialize(), madness::OEP::iterate(), madness::OEP::load_restartdata(), and madness::OEP::save_restartdata().

◆ set_verbosity()

projector_irrep & madness::projector_irrep::set_verbosity ( int v )

inline

set the verbosity level

References v, and verbosity_.

Referenced by madness::Nemo::Nemo(), madness::TDHF::initialize(), madness::OEP::iterate(), madness::OEP::load_restartdata(), madness::TDHF::make_guess_from_initial_diagonalization(), and madness::OEP::save_restartdata().

◆ sort_to_irreps()

template<typename T , std::size_t NDIM>

std::vector< Function< T, NDIM > > madness::projector_irrep::sort_to_irreps	(	std::vector< Function< T, NDIM > > &	vrhs,
		std::vector< std::string > &	sirreps
	)		const

inlineprivate

sort the functions according to their irreps

References get_canonical_to_irrep_map(), madness::nonlinear_vector_solver(), and resort().

Referenced by apply_symmetry_operators().

Member Data Documentation

◆ irrep_

std::string madness::projector_irrep::irrep_ ="all"

private

choose one of the irreps or "all"

Referenced by apply_symmetry_operators(), print_info(), and set_irrep().

◆ keep_ordering_

bool madness::projector_irrep::keep_ordering_ =true

private

after projection: result functions being ordered according to irreps or ordering unchanged

Referenced by apply_symmetry_operators(), print_info(), and set_ordering().

◆ lindep_

double madness::projector_irrep::lindep_ =1.e-3

private

linear dependency threshold for the orthogonalization

Referenced by apply_symmetry_operators(), print_info(), and set_lindep().

◆ orthonormalize_irreps_

bool madness::projector_irrep::orthonormalize_irreps_ =true

private

orthonormalize within the irreps or simply discard linear dependent vectors

Referenced by apply_symmetry_operators(), get_orthonormalize_irreps(), print_info(), and set_orthonormalize_irreps().

◆ table_

charactertable madness::projector_irrep::table_

private

Referenced by projector_irrep(), apply_symmetry_operators(), get_all_irreps(), get_canonical_to_irrep_map(), get_pointgroup(), get_table(), print_character_table(), print_info(), project_on_irreps(), reduce(), and set_irrep().

◆ verbosity_

int madness::projector_irrep::verbosity_ =1

private

verbosity level

Referenced by apply_symmetry_operators(), get_verbosity(), print_info(), and set_verbosity().

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

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ projector_irrep() [1/2]

◆ projector_irrep() [2/2]

Member Function Documentation

◆ apply_symmetry_operators()

◆ create_symmetry_adapted_basis() [1/2]

◆ create_symmetry_adapted_basis() [2/2]

◆ get_all_irreps()

◆ get_canonical_to_irrep_map()

◆ get_orthonormalize_irreps()

◆ get_pointgroup()

◆ get_table() [1/2]

◆ get_table() [2/2]

◆ get_verbosity()

◆ make_c1_table()

◆ make_c2_table()

◆ make_c2h_table()

◆ make_c2v_table()

◆ make_ci_table()

◆ make_cs_table()

◆ make_d2_table()

◆ make_d2h_table()

◆ operator()() [1/5]

◆ operator()() [2/5]

◆ operator()() [3/5]

◆ operator()() [4/5]

◆ operator()() [5/5]

◆ print_character_table()

◆ print_info()

◆ project_on_irreps()

◆ reduce() [1/4]

◆ reduce() [2/4]

◆ reduce() [3/4]

◆ reduce() [4/4]

◆ resort()

◆ reverse_resort()

◆ set_irrep()

◆ set_lindep()

◆ set_ordering()

◆ set_orthonormalize_irreps()

◆ set_verbosity()

◆ sort_to_irreps()

Member Data Documentation

◆ irrep_

◆ keep_ordering_

◆ lindep_

◆ orthonormalize_irreps_

◆ table_

◆ verbosity_