Collaboration diagram for mpqc::lcao::pbc::SD:

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Documentation

Abstract single-determinant wavefunction under open and periodic boundary conditions.

Classes
class	Impl
	single-determinant wavefunction under open and periodic boundary conditions. More...

Public Member Functions
int64_t	k_size ()

auto	nocc () const

bool	can_evaluate (Energy *energy) override

void	evaluate (Energy *result) override

Public Member Functions inherited from mpqc::lcao::PeriodicWavefunction
virtual	~PeriodicWavefunction ()

MatrixzVec	co_coeff () const

VectordVec	co_energy () const

Vector3i	nk () const

Public Member Functions inherited from mpqc::lcao::Wavefunction
	Wavefunction (const KeyVal &kv)
	The KeyVal constructor. More...

virtual	~Wavefunction ()=default

std::shared_ptr< WavefunctionWorld >	wfn_world () const

Public Member Functions inherited from mpqc::Wavefunction
	Wavefunction (const KeyVal &kv)
	The KeyVal constructor. More...

const std::shared_ptr< WavefunctionWorld > &	wfn_world () const

virtual void	obsolete ()

bool	computed () const

const std::shared_ptr< const Molecule > &	atoms () const

virtual void	print (std::ostream &os=ExEnv::out0()) const

Public Member Functions inherited from mpqc::DescribedClass
	DescribedClass ()=default

virtual	~DescribedClass ()

std::string	class_key () const

Public Member Functions inherited from mpqc::enable_shared_from_this< DescribedClass >
virtual	~enable_shared_from_this ()=default

std::shared_ptr< DescribedClass >	shared_from_this ()
	returns the pointer to this object More...

std::shared_ptr< std::add_const_t< DescribedClass > >	shared_from_this () const
	returns the pointer to this object More...

Public Member Functions inherited from mpqc::detail::virt_base_of_enable_shared_from_this
virtual	~virt_base_of_enable_shared_from_this ()=default

bool	shared_from_this_possible () const

template<typename Target , typename = std::enable_if_t<!std::is_const_v<Target>>>
std::shared_ptr< Target >	cast_shared_from_this_to ()
	returns the pointer to this cast to a particular type More...

template<typename Target >
std::shared_ptr< std::add_const_t< Target > >	cast_shared_from_this_to () const
	returns the pointer to this cast to a particular type More...

Public Member Functions inherited from mpqc::utility::Observer
	Observer ()=default

template<typename Observee >
	Observer (Observee *observee, std::function< void()> message)

	Observer (const Observer &other)=delete

Observer &	operator= (const Observer &other)=delete

	Observer (Observer &&other)=default

Observer &	operator= (Observer &&other)=default

virtual	~Observer ()

Protected Member Functions
	SD (const mpqc::KeyVal &kv)

virtual	~SD ()=default

virtual void	init (const KeyVal &)=0

virtual void	solve (double)=0

void	export_localized_orbitals () const

void	export_orbitals_molden () const
	This exports the orbitals to Molden files (2 per k point, with real and imaginary components exported separately) More...

void	print_band_gaps () const
	This prints direct and indirect band gaps. More...

Protected Member Functions inherited from mpqc::Wavefunction
template<typename WfnWorldType >
std::enable_if_t< std::is_base_of< WavefunctionWorld, WfnWorldType >::value, void >	rebuild_wfn_world (const KeyVal &kv)

const std::string	wfn_world_path () const

Protected Member Functions inherited from mpqc::utility::Observer
template<typename Observee >
void	register_message (Observee *observee, std::function< void()> message)

void	clear_messages ()

Protected Attributes
MatrixzVec	X_

double	energy_

int64_t	docc_

const KeyVal	kv_

bool	print_detail_

int64_t	print_max_item_

int64_t	maxiter_

double	max_condition_num_

double	fmix_

int64_t	iter_

std::string	diis_

unsigned int	diis_start_

unsigned int	diis_num_vecs_

double	diis_damping_

double	diis_damping_attenuation_

double	diis_mixing_

unsigned int	diis_num_iters_group_

unsigned int	diis_num_extrap_group_

std::string	export_orbitals_

bool	localize_orbitals_

std::string	pm_update_factor_

double	pm_convergence_threshold_

std::size_t	pm_max_iter_

std::string	pm_initial_W_

bool	read_rhf_coeffs_

bool	write_rhf_coeffs_

double	level_shift_

Vector3i	R_max_

Vector3i	RJ_max_

Vector3i	RD_max_

Vector3i	K_max_

std::shared_ptr< const UnitCell >	unitcell_

std::shared_ptr< const UnitCell >	k_mesh_unitcell_

int64_t	R_size_

int64_t	RJ_size_

int64_t	RD_size_

int64_t	k_size_

double	init_duration_ = 0.0

double	j_duration_ = 0.0

double	k_duration_ = 0.0

double	trans_duration_ = 0.0

double	d_duration_ = 0.0

double	scf_duration_ = 0.0

Protected Attributes inherited from mpqc::Wavefunction
bool	computed_ = false

Additional Inherited Members
Public Types inherited from mpqc::lcao::PeriodicWavefunction
using	MatrixzVec = std::vector< MatrixZ >

using	VectordVec = std::vector< VectorD >

Public Types inherited from mpqc::DescribedClass
typedef std::shared_ptr< DescribedClass >(*	keyval_ctor_wrapper_type) (const KeyVal &)

Static Public Member Functions inherited from mpqc::DescribedClass
static keyval_ctor_wrapper_type	type_to_keyval_ctor (const std::string &type_name)

template<typename T >
static void	register_keyval_ctor ()

template<typename T >
static bool	is_registered ()

template<typename T >
static std::string	class_key ()

static const keyval_ctor_registry_type &	keyval_ctor_registry ()
	returns const ref to the keyval ctor registry More...

Constructor & Destructor Documentation

◆ SD()

mpqc::lcao::pbc::SD::SD ( const mpqc::KeyVal & kv )

inlineprotected

◆ ~SD()

mpqc::lcao::SD< Tile, Policy >::~SD ( )

protectedvirtualdefault

Member Function Documentation

◆ can_evaluate()

bool mpqc::lcao::SD< Tile, Policy >::can_evaluate ( Energy * energy )

inlineoverride

◆ evaluate()

void mpqc::lcao::SD< Tile, Policy >::evaluate ( Energy * result )

inlineoverride

◆ export_localized_orbitals()

void mpqc::lcao::pbc::SD::export_localized_orbitals ( ) const

protected

◆ export_orbitals_molden()

void mpqc::lcao::pbc::SD::export_orbitals_molden ( ) const

protected

This exports the orbitals to Molden files (2 per k point, with real and imaginary components exported separately)

◆ init()

void mpqc::lcao::SD< Tile, Policy >::init ( const KeyVal & kv )

protectedpure virtual

◆ k_size()

int64_t mpqc::lcao::pbc::SD::k_size ( )

inline

Returns: the cardinal number of k points

◆ nocc()

auto mpqc::lcao::pbc::SD::nocc ( ) const

inline

Returns: the number of doubly-occupied bands

◆ print_band_gaps()

void mpqc::lcao::pbc::SD::print_band_gaps ( ) const

protected

This prints direct and indirect band gaps.

◆ solve()

void mpqc::lcao::SD< Tile, Policy >::solve ( double )

protectedpure virtual

Member Data Documentation

◆ d_duration_

double mpqc::lcao::pbc::SD::d_duration_ = 0.0

protected

◆ diis_

std::string mpqc::lcao::pbc::SD::diis_

protected

◆ diis_damping_

double mpqc::lcao::pbc::SD::diis_damping_

protected

◆ diis_damping_attenuation_

double mpqc::lcao::pbc::SD::diis_damping_attenuation_

protected

◆ diis_mixing_

double mpqc::lcao::pbc::SD::diis_mixing_

protected

◆ diis_num_extrap_group_

unsigned int mpqc::lcao::pbc::SD::diis_num_extrap_group_

protected

◆ diis_num_iters_group_

unsigned int mpqc::lcao::pbc::SD::diis_num_iters_group_

protected

◆ diis_num_vecs_

unsigned int mpqc::lcao::pbc::SD::diis_num_vecs_

protected

◆ diis_start_

unsigned int mpqc::lcao::pbc::SD::diis_start_

protected

◆ docc_

int64_t mpqc::lcao::pbc::SD::docc_

protected

◆ energy_

double mpqc::lcao::pbc::SD::energy_

protected

◆ export_orbitals_

std::string mpqc::lcao::pbc::SD::export_orbitals_

protected

◆ fmix_

double mpqc::lcao::pbc::SD::fmix_

protected

◆ init_duration_

double mpqc::lcao::pbc::SD::init_duration_ = 0.0

protected

◆ iter_

int64_t mpqc::lcao::pbc::SD::iter_

protected

◆ j_duration_

double mpqc::lcao::pbc::SD::j_duration_ = 0.0

protected

◆ k_duration_

double mpqc::lcao::pbc::SD::k_duration_ = 0.0

protected

◆ K_max_

Vector3i mpqc::lcao::pbc::SD::K_max_

protected

◆ k_mesh_unitcell_

std::shared_ptr<const UnitCell> mpqc::lcao::pbc::SD::k_mesh_unitcell_

protected

◆ k_size_

int64_t mpqc::lcao::pbc::SD::k_size_

protected

◆ kv_

const KeyVal mpqc::lcao::pbc::SD::kv_

protected

◆ level_shift_

double mpqc::lcao::pbc::SD::level_shift_

protected

◆ localize_orbitals_

bool mpqc::lcao::pbc::SD::localize_orbitals_

protected

◆ max_condition_num_

double mpqc::lcao::pbc::SD::max_condition_num_

protected

◆ maxiter_

int64_t mpqc::lcao::pbc::SD::maxiter_

protected

◆ pm_convergence_threshold_

double mpqc::lcao::pbc::SD::pm_convergence_threshold_

protected

◆ pm_initial_W_

std::string mpqc::lcao::pbc::SD::pm_initial_W_

protected

◆ pm_max_iter_

std::size_t mpqc::lcao::pbc::SD::pm_max_iter_

protected

◆ pm_update_factor_

std::string mpqc::lcao::pbc::SD::pm_update_factor_

protected

◆ print_detail_

bool mpqc::lcao::pbc::SD::print_detail_

protected

◆ print_max_item_

int64_t mpqc::lcao::pbc::SD::print_max_item_

protected

◆ R_max_

Vector3i mpqc::lcao::pbc::SD::R_max_

protected

◆ R_size_

int64_t mpqc::lcao::pbc::SD::R_size_

protected

◆ RD_max_

Vector3i mpqc::lcao::pbc::SD::RD_max_

protected

◆ RD_size_

int64_t mpqc::lcao::pbc::SD::RD_size_

protected

◆ read_rhf_coeffs_

bool mpqc::lcao::pbc::SD::read_rhf_coeffs_

protected

◆ RJ_max_

Vector3i mpqc::lcao::pbc::SD::RJ_max_

protected

◆ RJ_size_

int64_t mpqc::lcao::pbc::SD::RJ_size_

protected

◆ scf_duration_

double mpqc::lcao::pbc::SD::scf_duration_ = 0.0

protected

◆ trans_duration_

double mpqc::lcao::pbc::SD::trans_duration_ = 0.0

protected

◆ unitcell_

std::shared_ptr<const UnitCell> mpqc::lcao::pbc::SD::unitcell_

protected

◆ write_rhf_coeffs_

bool mpqc::lcao::pbc::SD::write_rhf_coeffs_

protected

◆ X_

MatrixzVec mpqc::lcao::pbc::SD::X_

protected

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

mpqc/chemistry/qc/lcao/scf/pbc/sd.h
mpqc/chemistry/qc/lcao/scf/pbc/sd.cpp
mpqc/chemistry/qc/lcao/scf/sd.ipp

Documentation

Classes

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ SD()

◆ ~SD()

Member Function Documentation

◆ can_evaluate()

◆ evaluate()

◆ export_localized_orbitals()

◆ export_orbitals_molden()

◆ init()

◆ k_size()

◆ nocc()

◆ print_band_gaps()

◆ solve()

Member Data Documentation

◆ d_duration_

◆ diis_

◆ diis_damping_

◆ diis_damping_attenuation_

◆ diis_mixing_

◆ diis_num_extrap_group_

◆ diis_num_iters_group_

◆ diis_num_vecs_

◆ diis_start_

◆ docc_

◆ energy_

◆ export_orbitals_

◆ fmix_

◆ init_duration_

◆ iter_

◆ j_duration_

◆ k_duration_

◆ K_max_

◆ k_mesh_unitcell_

◆ k_size_

◆ kv_

◆ level_shift_

◆ localize_orbitals_

◆ max_condition_num_

◆ maxiter_

◆ pm_convergence_threshold_

◆ pm_initial_W_

◆ pm_max_iter_

◆ pm_update_factor_

◆ print_detail_

◆ print_max_item_

◆ R_max_

◆ R_size_

◆ RD_max_

◆ RD_size_

◆ read_rhf_coeffs_

◆ RJ_max_

◆ RJ_size_

◆ scf_duration_

◆ trans_duration_

◆ unitcell_

◆ write_rhf_coeffs_

◆ X_