#include <MolecularOrbitals.h>

Inheritance diagram for madness::MolecularOrbitals< T, NDIM >:

Collaboration diagram for madness::MolecularOrbitals< T, NDIM >:

[legend]

Public Member Functions
	MolecularOrbitals ()=default

	MolecularOrbitals (const MolecularOrbitals< T, NDIM > &other)=default

	MolecularOrbitals (const std::vector< Function< T, NDIM > > &mo)

	MolecularOrbitals (const std::vector< Function< T, NDIM > > &mo, const Tensor< double > &eps)

	MolecularOrbitals (const std::vector< Function< T, NDIM > > &mo, const Tensor< double > &eps, const std::vector< std::string > &irrep, const Tensor< double > &occ, const std::vector< int > &set)

std::vector< Vector< typename Tensor< T >::scalar_type, 3 > >	compute_center (const Function< typename Tensor< T >::scalar_type, NDIM > metric2=Function< typename Tensor< T >::scalar_type, NDIM >()) const

Tensor< double >	get_eps () const

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

std::vector< int >	get_localize_sets () const

std::vector< Function< T, NDIM > >	get_mos () const

Tensor< double >	get_occ () const

MolecularOrbitals	get_subset (const int iset) const

void	invalidate_all ()

void	invalidate_eps ()

void	invalidate_irreps ()

void	invalidate_localize_sets ()

void	invalidate_mos ()

void	invalidate_occ ()

void	load_mos (archive::ParallelInputArchive<> &ar, const Molecule &molecule, const std::size_t nmo_from_input)
	legacy code More...

void	post_process_mos (World &world, const double thresh, const int k)

void	pretty_print (std::string message, std::vector< std::string > flags=std::vector< std::string >()) const

void	print_cubefiles (const std::string name, const std::vector< std::string > cubefile_header) const

void	print_frozen_orbitals (const long freeze) const

void	project_ao (World &world, const Tensor< T > &Saomo, const std::vector< Function< double, 3 > > &aos)

MolecularOrbitals &	recompute_irreps (const std::string pointgroup, const Function< typename Tensor< T >::scalar_type, NDIM > &metric)

MolecularOrbitals &	recompute_localize_sets (const double bandwidth=1.5)
	group orbitals into sets of similar orbital energies for localization More...

void	save_mos (archive::ParallelOutputArchive<> &ar, const Molecule &molecule) const
	legacy code More...

template<typename Archive >
void	serialize (Archive &ar)

MolecularOrbitals &	set_all_orbitals_occupied ()

MolecularOrbitals &	set_mos (const std::vector< Function< T, NDIM > > &mo_new)
	setters will always invalidate all other member variables More...

std::size_t	size () const

MolecularOrbitals &	update_localize_set (const std::vector< int > &set)
	updates will keep other member variables More...

MolecularOrbitals &	update_mos (const std::vector< Function< T, NDIM > > &mo_new)
	updates will keep other member variables More...

MolecularOrbitals &	update_mos_and_eps (const std::vector< Function< T, NDIM > > &mo_new, const Tensor< double > &eps_new)
	updates will keep other member variables More...

MolecularOrbitals &	update_occ (const Tensor< double > &occ_new)

void	write_to (std::vector< Function< T, NDIM > > &mo_out, Tensor< double > &eps_out, std::vector< std::string > &irrep_out, Tensor< double > &occ_out, std::vector< int > &set_out) const

Static Public Member Functions
static std::vector< Slice >	convert_set_to_slice (const std::vector< int > &localized_set)

static std::pair< MolecularOrbitals< T, NDIM >, MolecularOrbitals< T, NDIM > >	read_restartaodata (World &world, const Molecule &molecule, const bool have_beta)
	uses AO-projection as a restart guess More...

static std::pair< MolecularOrbitals< T, NDIM >, MolecularOrbitals< T, NDIM > >	read_restartdata (World &world, const std::string filename, const Molecule &molecule, const std::size_t nmo_alpha, const std::size_t nmo_beta)
	reads amo and bmo from the restartdata file More...

static void	save_restartaodata (World &world, const Molecule &molecule, const MolecularOrbitals< T, NDIM > &amo, const MolecularOrbitals< T, NDIM > &bmo, const AtomicBasisSet &aobasis)
	save MOs in the AO projection for geometry restart More...

static void	save_restartdata (World &world, const std::string filename, const Molecule &molecule, const MolecularOrbitals< T, NDIM > &amo, const MolecularOrbitals< T, NDIM > &bmo)
	reads amo and bmo from the restartdata file More...

Private Attributes
Tensor< double >	eps

std::vector< std::string >	irreps

std::vector< int >	localize_sets

std::vector< Function< T, NDIM > >	mo

Tensor< double >	occ

Friends
bool	similar (const MolecularOrbitals &mo1, const MolecularOrbitals &mo2, const double thresh=1.e-6)

Constructor & Destructor Documentation

◆ MolecularOrbitals() [1/5]

template<typename T , std::size_t NDIM>

madness::MolecularOrbitals< T, NDIM >::MolecularOrbitals ( const MolecularOrbitals< T, NDIM > & other )

default

◆ MolecularOrbitals() [2/5]

template<typename T , std::size_t NDIM>

madness::MolecularOrbitals< T, NDIM >::MolecularOrbitals ( )

default

◆ MolecularOrbitals() [3/5]

template<typename T , std::size_t NDIM>

madness::MolecularOrbitals< T, NDIM >::MolecularOrbitals ( const std::vector< Function< T, NDIM > > & mo )

inline

◆ MolecularOrbitals() [4/5]

template<typename T , std::size_t NDIM>

madness::MolecularOrbitals< T, NDIM >::MolecularOrbitals	(	const std::vector< Function< T, NDIM > > &	mo,
		const Tensor< double > &	eps
	)

inline

◆ MolecularOrbitals() [5/5]

template<typename T , std::size_t NDIM>

madness::MolecularOrbitals< T, NDIM >::MolecularOrbitals	(	const std::vector< Function< T, NDIM > > &	mo,
		const Tensor< double > &	eps,
		const std::vector< std::string > &	irrep,
		const Tensor< double > &	occ,
		const std::vector< int > &	set
	)

inline

Member Function Documentation

◆ compute_center()

template<typename T , std::size_t NDIM>

std::vector< Vector< typename Tensor< T >::scalar_type, 3 > > madness::MolecularOrbitals< T, NDIM >::compute_center ( const Function< typename Tensor< T >::scalar_type, NDIM > metric2 = Function<typename Tensor<T>::scalar_type,NDIM>() ) const

References madness::_(), axis, madness::FunctionDefaults< NDIM >::get_thresh(), madness::inner(), madness::mul_sparse(), and madness::real().

◆ convert_set_to_slice()

template<typename T , std::size_t NDIM>

static std::vector<Slice> madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice ( const std::vector< int > & localized_set )

inlinestatic

Referenced by madness::MP2::check_core_valence_separation(), madness::Localizer::check_core_valence_separation(), madness::Localizer::check_frozen_consistency(), madness::Localizer::determine_frozen_orbitals(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::Localizer::localize(), and madness::Localizer::undo_rotations_within_sets().

◆ get_eps()

template<typename T , std::size_t NDIM>

Tensor<double> madness::MolecularOrbitals< T, NDIM >::get_eps ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::eps.

Referenced by compare_calc_and_mos(), madness::OEP::load_restartdata(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::HartreeFock< T, NDIM >::reset_orbitals(), and madness::MolecularOrbitals< T, NDIM >::save_restartaodata().

◆ get_irreps()

template<typename T , std::size_t NDIM>

std::vector<std::string> madness::MolecularOrbitals< T, NDIM >::get_irreps ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::irreps.

Referenced by madness::MolecularOrbitals< T, NDIM >::pretty_print().

◆ get_localize_sets()

template<typename T , std::size_t NDIM>

std::vector<int> madness::MolecularOrbitals< T, NDIM >::get_localize_sets ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::localize_sets.

Referenced by madness::MP2::check_core_valence_separation(), madness::CC2::check_core_valence_separation(), compare_calc_and_mos(), madness::Localizer::compute_core_valence_separation_transformation_matrix(), madness::Localizer::compute_localization_matrix(), madness::Localizer::determine_frozen_orbitals(), madness::TDHF::enforce_core_valence_separation(), madness::OEP::load_restartdata(), madness::Localizer::localize(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), and madness::Localizer::separate_core_valence().

◆ get_mos()

template<typename T , std::size_t NDIM>

std::vector<Function<T,NDIM> > madness::MolecularOrbitals< T, NDIM >::get_mos ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::mo.

Referenced by compare_calc_and_mos(), madness::Localizer::compute_localization_matrix(), madness::Localizer::determine_frozen_orbitals(), madness::TDHF::enforce_core_valence_separation(), madness::OEP::load_restartdata(), madness::Localizer::localize(), madness::BSHApply< T, NDIM >::operator()(), madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals(), madness::HartreeFock< T, NDIM >::reset_orbitals(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), madness::Localizer::separate_core_valence(), test_ethylene(), and test_ne_boys().

◆ get_occ()

template<typename T , std::size_t NDIM>

Tensor<double> madness::MolecularOrbitals< T, NDIM >::get_occ ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by compare_calc_and_mos(), madness::OEP::load_restartdata(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::MolecularOrbitals< T, NDIM >::save_restartaodata(), test_ethylene(), and test_ne_boys().

◆ get_subset()

template<typename T , std::size_t NDIM>

MolecularOrbitals madness::MolecularOrbitals< T, NDIM >::get_subset ( const int iset ) const

inline

References madness::MolecularOrbitals< T, NDIM >::convert_set_to_slice(), madness::copy(), madness::MolecularOrbitals< T, NDIM >::eps, madness::MolecularOrbitals< T, NDIM >::irreps, madness::MolecularOrbitals< T, NDIM >::localize_sets, MADNESS_CHECK, madness::MolecularOrbitals< T, NDIM >::mo, madness::MolecularOrbitals< T, NDIM >::occ, and madness::BaseTensor::size().

Referenced by madness::Localizer::localize().

◆ invalidate_all()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_all ( )

inline

References madness::MolecularOrbitals< T, NDIM >::invalidate_eps(), madness::MolecularOrbitals< T, NDIM >::invalidate_irreps(), madness::MolecularOrbitals< T, NDIM >::invalidate_localize_sets(), madness::MolecularOrbitals< T, NDIM >::invalidate_mos(), and madness::MolecularOrbitals< T, NDIM >::invalidate_occ().

Referenced by madness::MolecularOrbitals< T, NDIM >::set_mos().

◆ invalidate_eps()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_eps ( )

inline

References madness::Tensor< T >::clear(), and madness::MolecularOrbitals< T, NDIM >::eps.

Referenced by madness::MolecularOrbitals< T, NDIM >::invalidate_all().

◆ invalidate_irreps()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_irreps ( )

inline

References madness::MolecularOrbitals< T, NDIM >::irreps.

Referenced by madness::MolecularOrbitals< T, NDIM >::invalidate_all().

◆ invalidate_localize_sets()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_localize_sets ( )

inline

References madness::MolecularOrbitals< T, NDIM >::localize_sets.

Referenced by madness::MolecularOrbitals< T, NDIM >::invalidate_all().

◆ invalidate_mos()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_mos ( )

inline

References madness::MolecularOrbitals< T, NDIM >::mo.

Referenced by madness::MolecularOrbitals< T, NDIM >::invalidate_all().

◆ invalidate_occ()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::invalidate_occ ( )

inline

References madness::Tensor< T >::clear(), and madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by madness::MolecularOrbitals< T, NDIM >::invalidate_all().

◆ load_mos()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::load_mos	(	archive::ParallelInputArchive<> &	ar,
		const Molecule &	molecule,
		const std::size_t	nmo_from_input
	)

inline

legacy code

References madness::copy(), madness::MolecularOrbitals< T, NDIM >::eps, madness::MolecularOrbitals< T, NDIM >::localize_sets, MADNESS_ASSERT, madness::MolecularOrbitals< T, NDIM >::mo, molecule, and madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by madness::MolecularOrbitals< T, NDIM >::read_restartdata().

◆ post_process_mos()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::post_process_mos	(	World &	world,
		const double	thresh,
		const int	k
	)

References madness::WorldGopInterface::fence(), madness::World::gop, k, madness::project(), madness::reconstruct(), madness::set_thresh(), and thresh.

◆ pretty_print()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::pretty_print	(	std::string	message,
		std::vector< std::string >	flags = `std::vector<std::string>()`
	)		const

inline

References bufsize, madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_irreps(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_occ(), madness::MolecularOrbitals< T, NDIM >::irreps, madness::MolecularOrbitals< T, NDIM >::mo, and madness::print().

Referenced by madness::MP2::check_core_valence_separation(), madness::Localizer::determine_frozen_orbitals(), madness::OEP::load_restartdata(), madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals(), test_ethylene(), and test_ne_boys().

◆ print_cubefiles()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::print_cubefiles	(	const std::string	name,
		const std::vector< std::string >	cubefile_header
	)		const

Parameters

[in] cubefile_header header of the cube file, from molecule::cubefile_header()

References madness::cubefile_header(), madness::filename, and madness::name().

◆ print_frozen_orbitals()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals ( const long freeze ) const

inline

References madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::MolecularOrbitals< T, NDIM >::mo, madness::MolecularOrbitals< T, NDIM >::pretty_print(), madness::print(), madness::World::rank(), and madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets().

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

◆ project_ao()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::project_ao	(	World &	world,
		const Tensor< T > &	Saomo,
		const std::vector< Function< double, 3 > > &	aos
	)

References c, madness::gesvp(), madness::matrix_inner(), madness::orthonormalize_symmetric(), madness::transform(), and madness::truncate().

Referenced by madness::MolecularOrbitals< T, NDIM >::read_restartaodata().

◆ read_restartaodata()

template<typename T , std::size_t NDIM>

std::pair< MolecularOrbitals< T, NDIM >, MolecularOrbitals< T, NDIM > > madness::MolecularOrbitals< T, NDIM >::read_restartaodata	(	World &	world,
		const Molecule &	molecule,
		const bool	have_beta
	)

static

uses AO-projection as a restart guess

Returns: amo and bmo

References aobasis, madness::AtomicBasisSet::get_name(), molecule, madness::print(), madness::MolecularOrbitals< T, NDIM >::project_ao(), and madness::SCF::project_ao_basis_only().

Referenced by madness::Znemo::read_restartaodata(), and test_read_restartaodata().

◆ read_restartdata()

template<typename T , std::size_t NDIM>

static std::pair<MolecularOrbitals<T,NDIM>, MolecularOrbitals<T,NDIM> > madness::MolecularOrbitals< T, NDIM >::read_restartdata	(	World &	world,
		const std::string	filename,
		const Molecule &	molecule,
		const std::size_t	nmo_alpha,
		const std::size_t	nmo_beta
	)

inlinestatic

reads amo and bmo from the restartdata file

Returns: amo and bmo

References madness::filename, k1, L, madness::MolecularOrbitals< T, NDIM >::load_mos(), molecule, madness::info::version(), and xc.

Referenced by madness::Znemo::read_complex_guess(), madness::Znemo::read_real_guess(), test_read_restartaodata(), and test_read_restartdata().

◆ recompute_irreps()

template<typename T , std::size_t NDIM>

MolecularOrbitals< T, NDIM > & madness::MolecularOrbitals< T, NDIM >::recompute_irreps	(	const std::string	pointgroup,
		const Function< typename Tensor< T >::scalar_type, NDIM > &	metric
	)

References madness::print().

Referenced by madness::OEP::save_restartdata().

◆ recompute_localize_sets()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets ( const double bandwidth = 1.5 )

inline

group orbitals into sets of similar orbital energies for localization

References madness::MolecularOrbitals< T, NDIM >::eps, madness::MolecularOrbitals< T, NDIM >::get_occ(), madness::MolecularOrbitals< T, NDIM >::mo, madness::MolecularOrbitals< T, NDIM >::set_all_orbitals_occupied(), and madness::MolecularOrbitals< T, NDIM >::update_localize_set().

Referenced by madness::MP2::check_core_valence_separation(), madness::CC2::check_core_valence_separation(), madness::Localizer::determine_frozen_orbitals(), madness::MP2::enforce_core_valence_separation(), madness::CC2::enforce_core_valence_separation(), madness::TDHF::enforce_core_valence_separation(), madness::MolecularOrbitals< T, NDIM >::print_frozen_orbitals(), test_ethylene(), and test_ne_boys().

◆ save_mos()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::save_mos	(	archive::ParallelOutputArchive<> &	ar,
		const Molecule &	molecule
	)		const

inline

legacy code

References madness::MolecularOrbitals< T, NDIM >::eps, madness::MolecularOrbitals< T, NDIM >::localize_sets, madness::MolecularOrbitals< T, NDIM >::mo, and madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by madness::MolecularOrbitals< T, NDIM >::save_restartdata().

◆ save_restartaodata()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::save_restartaodata	(	World &	world,
		const Molecule &	molecule,
		const MolecularOrbitals< T, NDIM > &	amo,
		const MolecularOrbitals< T, NDIM > &	bmo,
		const AtomicBasisSet &	aobasis
	)

static

save MOs in the AO projection for geometry restart

compute the aos in MRA projection as:

compute the aos in MRA projection as: std::vector<Function<double,3> > aos=SCF::project_ao_basis_only(world, calc.aobasis, calc.molecule);

References aobasis, madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_mos(), madness::MolecularOrbitals< T, NDIM >::get_occ(), madness::matrix_inner(), molecule, madness::SCF::project_ao_basis_only(), madness::World::rank(), and madness::BaseTensor::size().

Referenced by madness::Znemo::save_orbitals(), and test_read_restartaodata().

◆ save_restartdata()

template<typename T , std::size_t NDIM>

static void madness::MolecularOrbitals< T, NDIM >::save_restartdata	(	World &	world,
		const std::string	filename,
		const Molecule &	molecule,
		const MolecularOrbitals< T, NDIM > &	amo,
		const MolecularOrbitals< T, NDIM > &	bmo
	)

inlinestatic

reads amo and bmo from the restartdata file

Returns: amo and bmo

References madness::filename, k1, L, molecule, madness::MolecularOrbitals< T, NDIM >::save_mos(), madness::info::version(), and xc.

◆ serialize()

template<typename T , std::size_t NDIM>

template<typename Archive >

void madness::MolecularOrbitals< T, NDIM >::serialize ( Archive & ar )

inline

References madness::MolecularOrbitals< T, NDIM >::eps, madness::MolecularOrbitals< T, NDIM >::irreps, madness::MolecularOrbitals< T, NDIM >::localize_sets, m, madness::MolecularOrbitals< T, NDIM >::mo, madness::MolecularOrbitals< T, NDIM >::occ, and madness::BaseTensor::size().

◆ set_all_orbitals_occupied()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::set_all_orbitals_occupied ( )

inline

References madness::MolecularOrbitals< T, NDIM >::mo, and madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by madness::Localizer::localize(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::Localizer::separate_core_valence(), test_ethylene(), and test_ne_boys().

◆ set_mos()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::set_mos ( const std::vector< Function< T, NDIM > > & mo_new )

inline

setters will always invalidate all other member variables

References madness::MolecularOrbitals< T, NDIM >::invalidate_all(), and madness::MolecularOrbitals< T, NDIM >::mo.

Referenced by madness::Znemo::custom_guess(), and madness::Znemo::read_explicit_guess_functions().

◆ size()

template<typename T , std::size_t NDIM>

std::size_t madness::MolecularOrbitals< T, NDIM >::size ( ) const

inline

References madness::MolecularOrbitals< T, NDIM >::mo.

◆ update_localize_set()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::update_localize_set ( const std::vector< int > & set )

inline

updates will keep other member variables

References madness::MolecularOrbitals< T, NDIM >::localize_sets.

Referenced by madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets().

◆ update_mos()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::update_mos ( const std::vector< Function< T, NDIM > > & mo_new )

inline

updates will keep other member variables

References madness::MolecularOrbitals< T, NDIM >::mo.

Referenced by madness::Localizer::localize().

◆ update_mos_and_eps()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::update_mos_and_eps	(	const std::vector< Function< T, NDIM > > &	mo_new,
		const Tensor< double > &	eps_new
	)

inline

updates will keep other member variables

References madness::copy(), madness::MolecularOrbitals< T, NDIM >::eps, and madness::MolecularOrbitals< T, NDIM >::mo.

Referenced by madness::Znemo::save_orbitals(), madness::OEP::save_restartdata(), test_ethylene(), and test_ne_boys().

◆ update_occ()

template<typename T , std::size_t NDIM>

MolecularOrbitals& madness::MolecularOrbitals< T, NDIM >::update_occ ( const Tensor< double > & occ_new )

inline

References madness::MolecularOrbitals< T, NDIM >::occ.

Referenced by madness::OEP::save_restartdata().

◆ write_to()

template<typename T , std::size_t NDIM>

void madness::MolecularOrbitals< T, NDIM >::write_to	(	std::vector< Function< T, NDIM > > &	mo_out,
		Tensor< double > &	eps_out,
		std::vector< std::string > &	irrep_out,
		Tensor< double > &	occ_out,
		std::vector< int > &	set_out
	)		const

References madness::Tensor< T >::clear(), and madness::copy().

Friends And Related Function Documentation

◆ similar

template<typename T , std::size_t NDIM>

bool similar	(	const MolecularOrbitals< T, NDIM > &	mo1,
		const MolecularOrbitals< T, NDIM > &	mo2,
		const double	thresh = `1.e-6`
	)

friend

Member Data Documentation

◆ eps

template<typename T , std::size_t NDIM>

Tensor<double> madness::MolecularOrbitals< T, NDIM >::eps

private

Referenced by madness::MolecularOrbitals< T, NDIM >::get_eps(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::MolecularOrbitals< T, NDIM >::invalidate_eps(), madness::MolecularOrbitals< T, NDIM >::load_mos(), madness::MolecularOrbitals< T, NDIM >::recompute_localize_sets(), madness::MolecularOrbitals< T, NDIM >::save_mos(), madness::MolecularOrbitals< T, NDIM >::serialize(), and madness::MolecularOrbitals< T, NDIM >::update_mos_and_eps().

◆ irreps

template<typename T , std::size_t NDIM>

std::vector<std::string> madness::MolecularOrbitals< T, NDIM >::irreps

private

Referenced by madness::MolecularOrbitals< T, NDIM >::get_irreps(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::MolecularOrbitals< T, NDIM >::invalidate_irreps(), madness::MolecularOrbitals< T, NDIM >::pretty_print(), and madness::MolecularOrbitals< T, NDIM >::serialize().

◆ localize_sets

template<typename T , std::size_t NDIM>

std::vector<int> madness::MolecularOrbitals< T, NDIM >::localize_sets

private

Referenced by madness::MolecularOrbitals< T, NDIM >::get_localize_sets(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::MolecularOrbitals< T, NDIM >::invalidate_localize_sets(), madness::MolecularOrbitals< T, NDIM >::load_mos(), madness::MolecularOrbitals< T, NDIM >::save_mos(), madness::MolecularOrbitals< T, NDIM >::serialize(), and madness::MolecularOrbitals< T, NDIM >::update_localize_set().

◆ mo

template<typename T , std::size_t NDIM>

std::vector<Function<T,NDIM> > madness::MolecularOrbitals< T, NDIM >::mo

private

◆ occ

template<typename T , std::size_t NDIM>

Tensor<double> madness::MolecularOrbitals< T, NDIM >::occ

private

Referenced by madness::MolecularOrbitals< T, NDIM >::get_occ(), madness::MolecularOrbitals< T, NDIM >::get_subset(), madness::MolecularOrbitals< T, NDIM >::invalidate_occ(), madness::MolecularOrbitals< T, NDIM >::load_mos(), madness::MolecularOrbitals< T, NDIM >::save_mos(), madness::MolecularOrbitals< T, NDIM >::serialize(), madness::MolecularOrbitals< T, NDIM >::set_all_orbitals_occupied(), and madness::MolecularOrbitals< T, NDIM >::update_occ().

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

Public Member Functions

Static Public Member Functions

Private Attributes

Friends

Constructor & Destructor Documentation

◆ MolecularOrbitals() [1/5]

◆ MolecularOrbitals() [2/5]

◆ MolecularOrbitals() [3/5]

◆ MolecularOrbitals() [4/5]

◆ MolecularOrbitals() [5/5]

Member Function Documentation

◆ compute_center()

◆ convert_set_to_slice()

◆ get_eps()

◆ get_irreps()

◆ get_localize_sets()

◆ get_mos()

◆ get_occ()

◆ get_subset()

◆ invalidate_all()

◆ invalidate_eps()

◆ invalidate_irreps()

◆ invalidate_localize_sets()

◆ invalidate_mos()

◆ invalidate_occ()

◆ load_mos()

◆ post_process_mos()

◆ pretty_print()

◆ print_cubefiles()

◆ print_frozen_orbitals()

◆ project_ao()

◆ read_restartaodata()

◆ read_restartdata()

◆ recompute_irreps()

◆ recompute_localize_sets()

◆ save_mos()

◆ save_restartaodata()

◆ save_restartdata()

◆ serialize()

◆ set_all_orbitals_occupied()

◆ set_mos()

◆ size()

◆ update_localize_set()

◆ update_mos()

◆ update_mos_and_eps()

◆ update_occ()

◆ write_to()

Friends And Related Function Documentation

◆ similar

Member Data Documentation

◆ eps

◆ irreps

◆ localize_sets

◆ mo

◆ occ