berryphase Class Reference

#include <berryphase.h>

Collaboration diagram for berryphase:

Public Member Functions
	berryphase ()
	~berryphase ()
void	get_occupation_bands ()
void	set_kpoints (const K_Vectors &kv, const int direction)
double	stringPhase (const UnitCell &ucell, int index_str, int nbands, const int npwx, const psi::Psi< std::complex< double > > *psi_in, const ModulePW::PW_Basis *rhopw, const ModulePW::PW_Basis_K *wfcpw, const K_Vectors &kv)
void	Berry_Phase (const UnitCell &ucell, int nbands, double &pdl_elec_tot, int &mod_elec_tot, const int npwx, const psi::Psi< std::complex< double > > *psi_in, const ModulePW::PW_Basis *rhopw, const ModulePW::PW_Basis_K *wfcpw, const K_Vectors &kv)
void	Macroscopic_polarization (const UnitCell &ucell, const int npwx, const psi::Psi< double > *psi_in, const ModulePW::PW_Basis *rhopw, const ModulePW::PW_Basis_K *wfcpw, const K_Vectors &kv)
void	Macroscopic_polarization (const UnitCell &ucell, const int npwx, const psi::Psi< std::complex< double > > *psi_in, const ModulePW::PW_Basis *rhopw, const ModulePW::PW_Basis_K *wfcpw, const K_Vectors &kv)
std::string	outFormat (const double polarization, const double modulus, const ModuleBase::Vector3< double > project)

Public Attributes
unkOverlap_pw	pw_method
int	total_string =0
std::vector< std::vector< int > >	k_index
int	nppstr =0
int	direction =0
int	occ_nbands =0
int	GDIR

Static Public Attributes
static bool	berry_phase_flag = false

Constructor & Destructor Documentation

berryphase()

berryphase::berryphase

(

)

~berryphase()

berryphase::~berryphase

(

)

Member Function Documentation

Berry_Phase()

void berryphase::Berry_Phase	(	const UnitCell &	ucell,
		int	nbands,
		double &	pdl_elec_tot,
		int &	mod_elec_tot,
		const int	npwx,
		const psi::Psi< std::complex< double > > *	psi_in,
		const ModulePW::PW_Basis *	rhopw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const K_Vectors &	kv
	)

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get_occupation_bands()

void berryphase::get_occupation_bands

(

)

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Macroscopic_polarization() [1/2]

void berryphase::Macroscopic_polarization ( const UnitCell &  ucell, const int  npwx, const psi::Psi< double > *  psi_in, const ModulePW::PW_Basis *  rhopw, const ModulePW::PW_Basis_K *  wfcpw, const K_Vectors &  kv  )

inline

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Macroscopic_polarization() [2/2]

void berryphase::Macroscopic_polarization	(	const UnitCell &	ucell,
		const int	npwx,
		const psi::Psi< std::complex< double > > *	psi_in,
		const ModulePW::PW_Basis *	rhopw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const K_Vectors &	kv
	)

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outFormat()

std::string berryphase::outFormat	(	const double	polarization,
		const double	modulus,
		const ModuleBase::Vector3< double >	project
	)

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set_kpoints()

void berryphase::set_kpoints	(	const K_Vectors &	kv,
		const int	direction
	)

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stringPhase()

double berryphase::stringPhase	(	const UnitCell &	ucell,
		int	index_str,
		int	nbands,
		const int	npwx,
		const psi::Psi< std::complex< double > > *	psi_in,
		const ModulePW::PW_Basis *	rhopw,
		const ModulePW::PW_Basis_K *	wfcpw,
		const K_Vectors &	kv
	)

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Member Data Documentation

berry_phase_flag

bool berryphase::berry_phase_flag = false

static

direction

int berryphase::direction =0

GDIR

int berryphase::GDIR

k_index

std::vector<std::vector<int> > berryphase::k_index

nppstr

int berryphase::nppstr =0

occ_nbands

int berryphase::occ_nbands =0

pw_method

unkOverlap_pw berryphase::pw_method

total_string

int berryphase::total_string =0

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_io/berryphase.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_cell/test/klist_test_para.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/berryphase.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_input_conv.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/for_testing_klist.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/print_info_test.cpp