Charge Class Reference

#include <charge.h>

Collaboration diagram for Charge:

Public Member Functions
	Charge ()
	~Charge ()
void	set_rhopw (ModulePW::PW_Basis *rhopw_in)
void	init_rho (elecstate::efermi &eferm_iout, const UnitCell &ucell, const Parallel_Grid &pgrid, const ModuleBase::ComplexMatrix &strucFac, ModuleSymmetry::Symmetry &symm, const void *klist=nullptr, const void *wfcpw=nullptr)
	Init charge density from file or atomic pseudo-wave-functions.
void	allocate (const int &nspin_in)
void	atomic_rho (const int spin_number_need, const double &omega, double **rho_in, const ModuleBase::ComplexMatrix &strucFac, const UnitCell &ucell) const
void	set_rho_core (const UnitCell &ucell, const ModuleBase::ComplexMatrix &structure_factor, const bool *numeric)
void	set_rho_core_paw ()
void	renormalize_rho ()
double	sum_rho () const
void	save_rho_before_sum_band ()
void	non_linear_core_correction (const bool &numeric, const double omega, const double tpiba2, const int mesh, const double *r, const double *rab, const double *rhoc, double *rhocg) const
double	cal_rho2ne (const double *rho_in) const
void	check_rho ()
void	init_final_scf ()
void	init_chgmpi ()
	init some arrays for mpi_inter_pools, rho_mpi
void	rho_mpi ()
	Sum rho at different pools (k-point parallelism). Only used when GlobalV::KPAR > 1.
void	reduce_diff_pools (double *array_rho) const
	Reduce among different pools If NPROC_IN_POOLs are all the same, use GlobalV::KP_WORLD else, gather rho in a POOL, and then reduce among different POOLs.
void	set_omega (double *omega_in)

Public Attributes
double **	rho = nullptr
double **	rho_save = nullptr
std::complex< double > **	rhog = nullptr
std::complex< double > **	rhog_save = nullptr
double **	kin_r = nullptr
double **	kin_r_save = nullptr
const Parallel_Grid *	pgrid = nullptr
double **	nhat = nullptr
double **	nhat_save = nullptr
double *	rho_core = nullptr
std::complex< double > *	rhog_core = nullptr
int	prenspin = 1
int	nrxx =0
int	nxyz = 0
int	ngmc =0
int	nspin =0
ModulePW::PW_Basis *	rhopw = nullptr
bool	cal_elf = false

Private Member Functions
void	destroy ()

Private Attributes
double *	_space_rho = nullptr
double *	_space_rho_save = nullptr
std::complex< double > *	_space_rhog = nullptr
std::complex< double > *	_space_rhog_save = nullptr
double *	_space_kin_r = nullptr
double *	_space_kin_r_save = nullptr
double *	omega_ = nullptr
bool	allocate_rho
bool	allocate_rho_final_scf
int *	rec = nullptr
int *	dis = nullptr

Constructor & Destructor Documentation

Charge()

Charge::Charge

(

)

~Charge()

Charge::~Charge

(

)

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Member Function Documentation

allocate()

void Charge::allocate

(

const int &

nspin_in

)

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atomic_rho()

void Charge::atomic_rho	(	const int	spin_number_need,
		const double &	omega,
		double **	rho_in,
		const ModuleBase::ComplexMatrix &	strucFac,
		const UnitCell &	ucell
	)		const

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cal_rho2ne()

double Charge::cal_rho2ne

(

const double *

rho_in

)

const

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check_rho()

void Charge::check_rho

(

)

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destroy()

void Charge::destroy ( )

private

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init_chgmpi()

void Charge::init_chgmpi

(

)

init some arrays for mpi_inter_pools, rho_mpi

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init_final_scf()

void Charge::init_final_scf

(

)

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init_rho()

void Charge::init_rho	(	elecstate::efermi &	eferm_iout,
		const UnitCell &	ucell,
		const Parallel_Grid &	pgrid,
		const ModuleBase::ComplexMatrix &	strucFac,
		ModuleSymmetry::Symmetry &	symm,
		const void *	klist = nullptr,
		const void *	wfcpw = nullptr
	)

Init charge density from file or atomic pseudo-wave-functions.

Parameters

eferm_iout	[out] fermi energy to be initialized
ucell	[in] unit cell
strucFac	[in] structure factor
symm	[in] symmetry
klist	[in] k points list if needed
wfcpw	[in] PW basis for wave function if needed

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non_linear_core_correction()

void Charge::non_linear_core_correction	(	const bool &	numeric,
		const double	omega,
		const double	tpiba2,
		const int	mesh,
		const double *	r,
		const double *	rab,
		const double *	rhoc,
		double *	rhocg
	)		const

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reduce_diff_pools()

void Charge::reduce_diff_pools

(

double *

array_rho

)

const

Reduce among different pools If NPROC_IN_POOLs are all the same, use GlobalV::KP_WORLD else, gather rho in a POOL, and then reduce among different POOLs.

Parameters

array_rho

f(rho): an array [nrxx]

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renormalize_rho()

void Charge::renormalize_rho

(

)

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rho_mpi()

void Charge::rho_mpi

(

)

Sum rho at different pools (k-point parallelism). Only used when GlobalV::KPAR > 1.

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save_rho_before_sum_band()

void Charge::save_rho_before_sum_band

(

)

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set_omega()

void Charge::set_omega ( double *  omega_in )

inline

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set_rho_core()

void Charge::set_rho_core	(	const UnitCell &	ucell,
		const ModuleBase::ComplexMatrix &	structure_factor,
		const bool *	numeric
	)

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set_rho_core_paw()

void Charge::set_rho_core_paw

(

)

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set_rhopw()

void Charge::set_rhopw

(

ModulePW::PW_Basis *

rhopw_in

)

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sum_rho()

double Charge::sum_rho

(

)

const

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Member Data Documentation

_space_kin_r

double* Charge::_space_kin_r = nullptr

private

_space_kin_r_save

double* Charge::_space_kin_r_save = nullptr

private

_space_rho

double* Charge::_space_rho = nullptr

private

_space_rho_save

double* Charge::_space_rho_save = nullptr

private

_space_rhog

std::complex<double>* Charge::_space_rhog = nullptr

private

_space_rhog_save

std::complex<double>* Charge::_space_rhog_save = nullptr

private

allocate_rho

bool Charge::allocate_rho

private

allocate_rho_final_scf

bool Charge::allocate_rho_final_scf

private

cal_elf

bool Charge::cal_elf = false

dis

int* Charge::dis = nullptr

private

kin_r

double** Charge::kin_r = nullptr

kin_r_save

double** Charge::kin_r_save = nullptr

ngmc

int Charge::ngmc =0

nhat

double** Charge::nhat = nullptr

nhat_save

double** Charge::nhat_save = nullptr

nrxx

int Charge::nrxx =0

nspin

int Charge::nspin =0

nxyz

int Charge::nxyz = 0

omega_

double* Charge::omega_ = nullptr

private

pgrid

const Parallel_Grid* Charge::pgrid = nullptr

prenspin

int Charge::prenspin = 1

rec

int* Charge::rec = nullptr

private

rho

double** Charge::rho = nullptr

rho_core

double* Charge::rho_core = nullptr

rho_save

double** Charge::rho_save = nullptr

rhog

std::complex<double>** Charge::rhog = nullptr

rhog_core

std::complex<double>* Charge::rhog_core = nullptr

rhog_save

std::complex<double>** Charge::rhog_save = nullptr

rhopw

ModulePW::PW_Basis* Charge::rhopw = nullptr

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_init.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_charge/charge_mpi.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_extra_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/charge_mixing_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_base_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_magnetism_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_print_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/elecstate_pw_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test/potential_new_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_estate/test_mpi/charge_mpi_test.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_hamilt/module_xc/test/xc3_mock.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_hsolver/test/test_hsolver_sdft.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/read_wf2rho_pw_test.cpp