madness::Localizer Class Reference

#include <localizer.h>

Collaboration diagram for madness::Localizer:

Public Member Functions
	Localizer ()=default
	Localizer (World &world, const AtomicBasisSet &aobasis, const Molecule &molecule, const std::vector< Function< double, 3 >> &ao)
template<typename T , std::size_t NDIM>
Tensor< T >	compute_core_valence_separation_transformation_matrix (World &world, const MolecularOrbitals< T, NDIM > &mo_in, const Tensor< T > &Fock) const
	localize orbitals while enforcing core-valence separation More...
template<typename T , std::size_t NDIM>
Tensor< T >	compute_localization_matrix (World &world, const MolecularOrbitals< T, NDIM > &mo_in, bool randomize) const
AtomicBasisSet	get_aobasis () const
std::string	get_method ()
template<typename T , std::size_t NDIM>
MolecularOrbitals< T, NDIM >	localize (const MolecularOrbitals< T, NDIM > &mo_in, bool randomize) const
	localize the orbitals More...
template<typename T , std::size_t NDIM>
MolecularOrbitals< T, NDIM >	localize (const MolecularOrbitals< T, NDIM > &mo_in, const Tensor< T > &Fock, bool randomize) const
	localize the orbitals, possibly enforce core-valence separation More...
void	print_info () const
template<typename T , std::size_t NDIM>
MolecularOrbitals< T, NDIM >	separate_core_valence (const MolecularOrbitals< T, NDIM > &mo_in, const Tensor< T > &Fock) const
Localizer &	set_enforce_core_valence_separation (const bool value)
Localizer &	set_method (const std::string method1)
Localizer &	set_metric (const Function< double, 3 > &R)

Static Public Member Functions
template<typename T >
static bool	check_core_valence_separation (const Tensor< T > &Fock, const std::vector< int > &localized_set, const bool silent=false)
static bool	check_frozen_consistency (const long nfrozen, const std::vector< int > &localize_sets)
template<typename T >
static std::size_t	determine_frozen_orbitals (const Tensor< T > fmat)
static std::vector< Slice >	find_degenerate_blocks (const Tensor< double > &eval, const double thresh_degenerate)
	find sets of degenerate states/orbitals More...
template<typename T >
static void	undo_degenerate_rotations (Tensor< T > &U, const Tensor< double > &eval, const double thresh_degenerate)
	given a unitary transformation matrix undo rotations between degenerate columns More...
template<typename T >
static void	undo_reordering (Tensor< T > &U, const Tensor< double > &occ)
	given a unitary transformation matrix undo mere reordering More...
template<typename T >
static void	undo_reordering (Tensor< T > &U, const Tensor< double > &occ, Tensor< double > &eval)
	given a unitary transformation matrix undo mere reordering More...
template<typename T >
static Tensor< T >	undo_rotation (const Tensor< T > &U_in, const std::vector< Slice > &blocks)
	given a unitary transformation matrix undo the rotations within the blocks More...
template<typename T >
static void	undo_rotations_within_sets (Tensor< T > &U, const std::vector< int > &localized_set)
	given a unitary transformation matrix undo rotations within blocks of localized orbitals More...

Private Member Functions
template<typename T >
double	DIP (const Tensor< T > &dip, int i, int j, int k, int l) const
template<typename T , std::size_t NDIM>
DistributedMatrix< T >	localize_boys (World &world, const std::vector< Function< T, NDIM >> &mo, const std::vector< int > &set, const double thresh=1e-9, const bool randomize=true, const bool doprint=false) const
template<typename T , std::size_t NDIM>
DistributedMatrix< T >	localize_new (World &world, const std::vector< Function< T, NDIM >> &mo, const std::vector< int > &set, const double thresh=1e-9, const bool randomize=true, const bool doprint=false) const
template<typename T , std::size_t NDIM>
DistributedMatrix< T >	localize_PM (World &world, const std::vector< Function< T, NDIM >> &mo, const std::vector< int > &set, const double thresh=1e-9, const bool randomize=true, const bool doprint=false) const
template<typename T >
Tensor< T >	matrix_exponential (const Tensor< T > &A) const

Private Attributes
std::vector< Function< double, 3 > >	ao
AtomicBasisSet	aobasis
	map atoms to basis functions in the "new" algorithm More...
std::vector< int >	at_nbf
std::vector< int >	at_to_bf
bool	enforce_core_valence_separation =false
	when are orbitals degenerate More...
std::string	method ="new"
	no rotations between core and valence orbitals (distinguished by 'set') More...
Function< double, 3 >	metric
Molecule	molecule
double	thetamax =0.1
	=R for computing matrix elements of operators More...
double	thresh_degenerate
const double	tolloc = 1e-6
	maximum rotation(?) More...

Constructor & Destructor Documentation

Localizer() [1/2]

madness::Localizer::Localizer ( )

default

Localizer() [2/2]

madness::Localizer::Localizer	(	World &	world,
		const AtomicBasisSet &	aobasis,
		const Molecule &	molecule,
		const std::vector< Function< double, 3 >> &	ao
	)

References aobasis, at_nbf, at_to_bf, madness::AtomicBasisSet::atoms_to_bfn(), madness::FunctionDefaults< NDIM >::get_thresh(), molecule, and thresh_degenerate.

Member Function Documentation

check_core_valence_separation()

template<typename T >

bool madness::Localizer::check_core_valence_separation ( const Tensor< T > &  Fock, const std::vector< int > &  localized_set, const bool  silent = false  )

static

References madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), madness::copy(), madness::error(), F, and madness::print().

Referenced by madness::MP2::check_core_valence_separation(), madness::CC2::check_core_valence_separation(), compute_core_valence_separation_transformation_matrix(), madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), madness::TDHF::enforce_core_valence_separation(), and test_ethylene().

check_frozen_consistency()

bool madness::Localizer::check_frozen_consistency ( const long  nfrozen, const std::vector< int > &  localize_sets  )

static

References madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice().

Referenced by determine_frozen_orbitals().

compute_core_valence_separation_transformation_matrix()

template<typename T , std::size_t NDIM>

Tensor< T > madness::Localizer::compute_core_valence_separation_transformation_matrix	(	World &	world,
		const MolecularOrbitals< T, NDIM > &	mo_in,
		const Tensor< T > &	Fock
	)		const

localize orbitals while enforcing core-valence separation

Parameters

[in]	World	the world
[in]	mo_in	the input orbitals
[in]	Fock	the Fock matrix for canonicalizing the orbitals first
[in]	method	the localization method
[in]	tolloc	localization tolerance
[in]	randomize	initially randomize the localization procedure

References madness::WorldGopInterface::broadcast(), check_core_valence_separation(), madness::copy(), madness::f, madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::World::gop, madness::inner(), madness::jacobi(), MADNESS_CHECK, madness::print(), madness::Tensor< T >::ptr(), madness::BaseTensor::size(), and madness::transpose().

Referenced by localize(), and separate_core_valence().

compute_localization_matrix()

template<typename T , std::size_t NDIM>

Tensor< T > madness::Localizer::compute_localization_matrix	(	World &	world,
		const MolecularOrbitals< T, NDIM > &	mo_in,
		bool	randomize
	)		const

References madness::DistributedMatrix< T >::copy_to_replicated(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::Function< T, NDIM >::is_initialized(), localize_boys(), localize_new(), localize_PM(), MADNESS_EXCEPTION, method, metric, madness::print(), psi(), and tolloc.

Referenced by localize(), madness::Nemo::localize(), and madness::SCF::solve().

determine_frozen_orbitals()

template<typename T >

template std::size_t madness::Localizer::determine_frozen_orbitals ( const Tensor< T >  fmat )

static

References check_frozen_consistency(), madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), MADNESS_CHECK, MADNESS_EXCEPTION, madness::BaseTensor::ndim(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::print(), madness::real(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::BaseTensor::size(), madness::syev(), and madness::vec().

Referenced by madness::TDHF::prepare_calculation(), and madness::CC2::solve().

DIP()

template<typename T >

double madness::Localizer::DIP ( const Tensor< T > &  dip, int  i, int  j, int  k, int  l  ) const

inlineprivate

References k.

Referenced by localize_boys().

find_degenerate_blocks()

std::vector< Slice > madness::Localizer::find_degenerate_blocks ( const Tensor< double > &  eval, const double  thresh_degenerate  )

static

find sets of degenerate states/orbitals

References max, madness::BaseTensor::size(), and thresh_degenerate.

Referenced by undo_degenerate_rotations().

get_aobasis()

AtomicBasisSet madness::Localizer::get_aobasis ( ) const

inline

References aobasis.

get_method()

std::string madness::Localizer::get_method ( )

inline

References method.

localize() [1/2]

template<typename T , std::size_t NDIM>

MolecularOrbitals< T, NDIM > madness::Localizer::localize	(	const MolecularOrbitals< T, NDIM > &	mo_in,
		bool	randomize
	)		const

localize the orbitals

Referenced by madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), test_ethylene(), and test_ne_boys().

localize() [2/2]

template<typename T , std::size_t NDIM>

MolecularOrbitals< T, NDIM > madness::Localizer::localize	(	const MolecularOrbitals< T, NDIM > &	mo_in,
		const Tensor< T > &	Fock,
		bool	randomize
	)		const

localize the orbitals, possibly enforce core-valence separation

References compute_core_valence_separation_transformation_matrix(), compute_localization_matrix(), madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), madness::BaseTensor::dim(), enforce_core_valence_separation, madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::Tensor< T >::has_data(), madness::inner(), MADNESS_CHECK, madness::MolecularOrbitals< T, NDIM >::set_all_orbitals_occupied(), madness::transform(), madness::transpose(), madness::truncate(), and madness::MolecularOrbitals< T, NDIM >::update_mos().

localize_boys()

template<typename T , std::size_t NDIM>

DistributedMatrix< T > madness::Localizer::localize_boys ( World &  world, const std::vector< Function< T, NDIM >> &  mo, const std::vector< int > &  set, const double  thresh = 1e-9, const bool  randomize = true, const bool  doprint = false  ) const

private

References madness::_(), axis, madness::WorldGopInterface::broadcast(), madness::copy(), madness::DistributedMatrix< T >::copy_from_replicated(), madness::default_random_generator, DIP(), e(), f1, madness::g, madness::Tensor< T >::gaxpy(), madness::World::gop, madness::inner(), matrix_exponential(), madness::matrix_inner(), max, mu, madness::mul_sparse(), N, madness::print(), madness::Tensor< T >::ptr(), madness::RandomValue< double >(), madness::World::rank(), madness::Tensor< T >::scale(), madness::Random::setstate(), madness::BaseTensor::size(), thresh, madness::Tensor< T >::trace(), and madness::transpose().

Referenced by compute_localization_matrix().

localize_new()

template<typename T , std::size_t NDIM>

DistributedMatrix< T > madness::Localizer::localize_new ( World &  world, const std::vector< Function< T, NDIM >> &  mo, const std::vector< int > &  set, const double  thresh = 1e-9, const bool  randomize = true, const bool  doprint = false  ) const

private

References madness::_(), a, ao, aobasis, at_nbf, at_to_bf, madness::WorldGopInterface::broadcast(), C, madness::copy(), madness::DistributedMatrix< T >::copy_from_replicated(), madness::default_random_generator, madness::BaseTensor::dim(), f1, madness::g, madness::Tensor< T >::gaxpy(), madness::Molecule::get_atomic_number(), madness::AtomicBasisSet::get_avec(), madness::World::gop, madness::inner(), lo, MADNESS_ASSERT, matrix_exponential(), madness::matrix_inner(), max, molecule, mu, N, madness::Molecule::natom(), madness::print(), madness::Tensor< T >::ptr(), Q(), madness::RandomValue< double >(), madness::World::rank(), madness::Tensor< T >::scale(), madness::Random::setstate(), madness::AtomicBasisSet::shells_to_bfn(), madness::BaseTensor::size(), thresh, madness::Tensor< T >::trace(), and madness::transpose().

Referenced by compute_localization_matrix().

localize_PM()

template<typename T , std::size_t NDIM>

DistributedMatrix< T > madness::Localizer::localize_PM ( World &  world, const std::vector< Function< T, NDIM >> &  mo, const std::vector< int > &  set, const double  thresh = 1e-9, const bool  randomize = true, const bool  doprint = false  ) const

private

References ao, at_nbf, at_to_bf, madness::distributed_localize_PM(), thetamax, and thresh.

Referenced by compute_localization_matrix().

matrix_exponential()

template<typename T >

Tensor< T > madness::Localizer::matrix_exponential ( const Tensor< T > &  A ) const

private

References A(), std::abs(), B, madness::Tensor< T >::fillrandom(), I, madness::inner(), MADNESS_CHECK, madness::Tensor< T >::normf(), madness::Tensor< T >::scale(), madness::scale(), and madness::Tensor< T >::trace().

Referenced by localize_boys(), and localize_new().

print_info()

void madness::Localizer::print_info ( ) const

inline

References aobasis, enforce_core_valence_separation, madness::AtomicBasisSet::get_name(), madness::Function< T, NDIM >::is_initialized(), method, metric, madness::print(), and thresh_degenerate.

Referenced by test_ethylene(), and test_ne_boys().

separate_core_valence()

template<typename T , std::size_t NDIM>

template MolecularOrbitals< double, 3 > madness::Localizer::separate_core_valence	(	const MolecularOrbitals< T, NDIM > &	mo_in,
		const Tensor< T > &	Fock
	)		const

References compute_core_valence_separation_transformation_matrix(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::inner(), madness::real(), madness::MolecularOrbitals< T, NDIM >::set_all_orbitals_occupied(), madness::BaseTensor::size(), and madness::transform().

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

set_enforce_core_valence_separation()

Localizer& madness::Localizer::set_enforce_core_valence_separation ( const bool  value )

inline

References enforce_core_valence_separation.

Referenced by madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), madness::TDHF::enforce_core_valence_separation(), test_ethylene(), and test_ne_boys().

set_method()

Localizer& madness::Localizer::set_method ( const std::string  method1 )

inline

References method.

Referenced by madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), madness::TDHF::enforce_core_valence_separation(), madness::Nemo::localize(), madness::SCF::solve(), test_ethylene(), and test_ne_boys().

set_metric()

Localizer& madness::Localizer::set_metric ( const Function< double, 3 > &  R )

inline

References madness::copy(), metric, and R.

Referenced by madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), madness::TDHF::enforce_core_valence_separation(), madness::Nemo::localize(), and test_ethylene().

undo_degenerate_rotations()

template<typename T >

template void madness::Localizer::undo_degenerate_rotations ( Tensor< T > &  U, const Tensor< double > &  eval, const double  thresh_degenerate  )

static

given a unitary transformation matrix undo rotations between degenerate columns

References madness::BaseTensor::dim(), find_degenerate_blocks(), MADNESS_CHECK, madness::BaseTensor::size(), thresh_degenerate, and undo_rotation().

Referenced by get_fock_transformation(), madness::SCF::get_fock_transformation(), and madness::TDHF::make_guess_from_initial_diagonalization().

undo_reordering() [1/2]

template<typename T >

static void madness::Localizer::undo_reordering ( Tensor< T > &  U, const Tensor< double > &  occ  )

inlinestatic

given a unitary transformation matrix undo mere reordering

References madness::BaseTensor::dim().

Referenced by get_fock_transformation(), and madness::SCF::get_fock_transformation().

undo_reordering() [2/2]

template<typename T >

void madness::Localizer::undo_reordering ( Tensor< T > &  U, const Tensor< double > &  occ, Tensor< double > &  eval  )

static

given a unitary transformation matrix undo mere reordering

References madness::_(), std::abs(), madness::conditional_conj(), madness::conj(), madness::copy(), madness::BaseTensor::dim(), madness::real(), madness::Tensor< T >::scale(), and madness::swap().

undo_rotation()

template<typename T >

Tensor< T > madness::Localizer::undo_rotation ( const Tensor< T > &  U_in, const std::vector< Slice > &  blocks  )

static

given a unitary transformation matrix undo the rotations within the blocks

References madness::_(), madness::copy(), madness::inner(), q(), sigma, madness::svd(), and madness::transpose().

Referenced by undo_degenerate_rotations(), and undo_rotations_within_sets().

undo_rotations_within_sets()

template<typename T >

void madness::Localizer::undo_rotations_within_sets ( Tensor< T > &  U, const std::vector< int > &  localized_set  )

static

given a unitary transformation matrix undo rotations within blocks of localized orbitals

References madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), and undo_rotation().

Member Data Documentation

ao

std::vector<Function<double, 3> > madness::Localizer::ao

private

Referenced by localize_new(), and localize_PM().

aobasis

AtomicBasisSet madness::Localizer::aobasis

private

map atoms to basis functions in the "new" algorithm

Referenced by Localizer(), get_aobasis(), localize_new(), and print_info().

at_nbf

std::vector<int> madness::Localizer::at_nbf

private

Referenced by Localizer(), localize_new(), and localize_PM().

at_to_bf

std::vector<int> madness::Localizer::at_to_bf

private

Referenced by Localizer(), localize_new(), and localize_PM().

enforce_core_valence_separation

bool madness::Localizer::enforce_core_valence_separation =false

private

when are orbitals degenerate

Referenced by localize(), print_info(), and set_enforce_core_valence_separation().

method

std::string madness::Localizer::method ="new"

private

no rotations between core and valence orbitals (distinguished by 'set')

Referenced by compute_localization_matrix(), get_method(), print_info(), and set_method().

metric

Function<double,3> madness::Localizer::metric

private

Referenced by compute_localization_matrix(), print_info(), and set_metric().

molecule

Molecule madness::Localizer::molecule

private

Referenced by Localizer(), and localize_new().

thetamax

double madness::Localizer::thetamax =0.1

private

=R for computing matrix elements of operators

Referenced by localize_PM().

thresh_degenerate

double madness::Localizer::thresh_degenerate

private

Referenced by Localizer(), find_degenerate_blocks(), print_info(), and undo_degenerate_rotations().

tolloc

const double madness::Localizer::tolloc = 1e-6

private

maximum rotation(?)

Referenced by compute_localization_matrix().

---

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

• localizer.h
• localizer.cc