#include <VNL_in_pw.h>

Collaboration diagram for pseudopot_cell_vnl:

Public Member Functions
	pseudopot_cell_vnl ()

	~pseudopot_cell_vnl ()

void	init (const UnitCell &cell, Structure_Factor psf_in, const ModulePW::PW_Basis_K wfc_basis=nullptr, const bool allocate_vkb=true)

void	init_vnl (UnitCell &cell, const ModulePW::PW_Basis *rho_basis)

void	rescale_vnl (const double &omega_in)

template<typename FPTYPE , typename Device >
void	getvnl (Device ctx, const UnitCell &ucell, const int &ik, std::complex< FPTYPE > vkb_in) const

void	init_vnl_alpha (const UnitCell &cell)

void	initgradq_vnl (const UnitCell &cell)

void	getgradq_vnl (const UnitCell &ucell, const int ik)

std::complex< double >	Cal_C (int alpha, int lu, int mu, int L, int M)

double	CG (int l1, int m1, int l2, int m2, int L, int M)

void	print_vnl (std::ofstream &ofs)

void	radial_fft_q (const int ng, const int ih, const int jh, const int itype, const double qnorm, const ModuleBase::matrix ylm, std::complex< double > qg) const
	Compute the radial Fourier transform of the Q functions.

template<typename FPTYPE , typename Device >
void	radial_fft_q (Device ctx, const int ng, const int ih, const int jh, const int itype, const FPTYPE qnorm, const FPTYPE ylm, std::complex< FPTYPE > qg) const

void	cal_effective_D (const ModuleBase::matrix &veff, const ModulePW::PW_Basis *rho_basis, UnitCell &cell)
	calculate the effective coefficient matrix for non-local pseudopotential projectors

template<typename FPTYPE >
FPTYPE *	get_nhtol_data () const

template<typename FPTYPE >
FPTYPE *	get_nhtolm_data () const

template<typename FPTYPE >
FPTYPE *	get_indv_data () const

template<typename FPTYPE >
FPTYPE *	get_tab_data () const

template<typename FPTYPE >
FPTYPE *	get_deeq_data () const

template<typename FPTYPE >
FPTYPE *	get_qq_nt_data () const

template<typename FPTYPE >
std::complex< FPTYPE > *	get_qq_so_data () const

template<typename FPTYPE >
std::complex< FPTYPE > *	get_vkb_data () const

template<typename FPTYPE >
std::complex< FPTYPE > *	get_deeq_nc_data () const

void	release_memory ()

template<>
std::complex< float > *	get_vkb_data () const

template<>
std::complex< double > *	get_vkb_data () const

template<>
float *	get_nhtol_data () const

template<>
double *	get_nhtol_data () const

template<>
float *	get_nhtolm_data () const

template<>
double *	get_nhtolm_data () const

template<>
float *	get_indv_data () const

template<>
double *	get_indv_data () const

template<>
float *	get_tab_data () const

template<>
double *	get_tab_data () const

template<>
float *	get_deeq_data () const

template<>
double *	get_deeq_data () const

template<>
float *	get_qq_nt_data () const

template<>
double *	get_qq_nt_data () const

template<>
std::complex< float > *	get_vkb_data () const

template<>
std::complex< double > *	get_vkb_data () const

template<>
std::complex< float > *	get_deeq_nc_data () const

template<>
std::complex< double > *	get_deeq_nc_data () const

template<>
std::complex< float > *	get_qq_so_data () const

template<>
std::complex< double > *	get_qq_so_data () const

Public Attributes
double	cell_factor = 0.0

int	nkb = 0

int	lmaxkb = 0

int	nhm = 0

int	nbetam = 0

int	lmaxq = 0

ModuleBase::matrix	indv

ModuleBase::matrix	nhtol

ModuleBase::matrix	nhtolm

ModuleBase::matrix	nhtoj

ModuleBase::realArray	dvan

ModuleBase::ComplexArray	dvan_so

ModuleBase::realArray	tab

ModuleBase::realArray	tab_alpha

ModuleBase::realArray	tab_at

ModuleBase::realArray	tab_dq

ModuleBase::realArray	deeq

bool	multi_proj = false

float *	s_deeq = nullptr

double *	d_deeq = nullptr

ModuleBase::ComplexArray	deeq_nc

std::complex< float > *	c_deeq_nc = nullptr

std::complex< double > *	z_deeq_nc = nullptr

int *	indv_ijkb0 = nullptr

ModuleBase::IntArray	ijtoh

ModuleBase::realArray	qq_at

ModuleBase::realArray	qq_nt

ModuleBase::ComplexArray	qq_so

ModuleBase::realArray	ap

ModuleBase::IntArray	lpx

ModuleBase::IntArray	lpl

ModuleBase::realArray	qrad

float *	s_qq_nt = nullptr

double *	d_qq_nt = nullptr

std::complex< float > *	c_qq_so = nullptr

std::complex< double > *	z_qq_so = nullptr

ModuleBase::ComplexMatrix	vkb

ModuleBase::ComplexArray	gradvkb

std::complex< double > ***	vkb1_alpha

std::complex< double > ***	vkb_alpha

Structure_Factor *	psf = nullptr

Private Member Functions
void	compute_qrad (UnitCell &cell)
	Compute interpolation table qrad.

void	newq (const ModuleBase::matrix &veff, const ModulePW::PW_Basis *rho_basis, UnitCell &cell)
	computes the integral of the effective potential with the Q function

void	newd_so (const int &iat, UnitCell &cell)
	calculate D functions in the soc case when tvanp is true

void	newd_nc (const int &iat, UnitCell &cell)
	calculate D functions in the noncolin case when tvanp is true

Private Attributes
bool	memory_released = false

float *	s_nhtol = nullptr

float *	s_nhtolm = nullptr

float *	s_indv = nullptr

float *	s_tab = nullptr

std::complex< float > *	c_vkb = nullptr

double *	d_nhtol = nullptr

double *	d_nhtolm = nullptr

double *	d_indv = nullptr

double *	d_tab = nullptr

std::complex< double > *	z_vkb = nullptr

const ModulePW::PW_Basis_K *	wfcpw = nullptr

Soc	soc

double	omega_old = 0

bool	use_gpu_ = false

Constructor & Destructor Documentation

◆ pseudopot_cell_vnl()

pseudopot_cell_vnl::pseudopot_cell_vnl ( )

◆ ~pseudopot_cell_vnl()

pseudopot_cell_vnl::~pseudopot_cell_vnl ( )

Member Function Documentation

◆ Cal_C()

std::complex< double > pseudopot_cell_vnl::Cal_C	(	int	alpha,
		int	lu,
		int	mu,
		int	L,
		int	M
	)

◆ cal_effective_D()

void pseudopot_cell_vnl::cal_effective_D	(	const ModuleBase::matrix &	veff,
		const ModulePW::PW_Basis *	rho_basis,
		UnitCell &	cell
	)

calculate the effective coefficient matrix for non-local pseudopotential projectors

Parameters

veff	effective potential
rho_basis	potential FFT grids
cell	UnitCell

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◆ CG()

double pseudopot_cell_vnl::CG	(	int	l1,
		int	m1,
		int	l2,
		int	m2,
		int	L,
		int	M
	)

◆ compute_qrad()

void pseudopot_cell_vnl::compute_qrad ( UnitCell & cell )

private

Compute interpolation table qrad.

Compute interpolation table qrad(i,nm,l,nt) = Q^{(L)}_{nm,nt}(q_i) of angular momentum L, for atom of type nt, on grid q_i, where nm = combined index for n,m=1,nh(nt)

Parameters

cell UnitCell

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◆ get_deeq_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_deeq_data ( ) const

◆ get_deeq_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_deeq_data ( ) const

◆ get_deeq_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_deeq_data ( ) const

◆ get_deeq_nc_data() [1/3]

template<>

std::complex< float > * pseudopot_cell_vnl::get_deeq_nc_data ( ) const

◆ get_deeq_nc_data() [2/3]

template<>

std::complex< double > * pseudopot_cell_vnl::get_deeq_nc_data ( ) const

◆ get_deeq_nc_data() [3/3]

template<typename FPTYPE >

std::complex< FPTYPE > * pseudopot_cell_vnl::get_deeq_nc_data ( ) const

◆ get_indv_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_indv_data ( ) const

◆ get_indv_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_indv_data ( ) const

◆ get_indv_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_indv_data ( ) const

◆ get_nhtol_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_nhtol_data ( ) const

◆ get_nhtol_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_nhtol_data ( ) const

◆ get_nhtol_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_nhtol_data ( ) const

◆ get_nhtolm_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_nhtolm_data ( ) const

◆ get_nhtolm_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_nhtolm_data ( ) const

◆ get_nhtolm_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_nhtolm_data ( ) const

◆ get_qq_nt_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_qq_nt_data ( ) const

◆ get_qq_nt_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_qq_nt_data ( ) const

◆ get_qq_nt_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_qq_nt_data ( ) const

◆ get_qq_so_data() [1/3]

template<>

std::complex< float > * pseudopot_cell_vnl::get_qq_so_data ( ) const

◆ get_qq_so_data() [2/3]

template<>

std::complex< double > * pseudopot_cell_vnl::get_qq_so_data ( ) const

◆ get_qq_so_data() [3/3]

template<typename FPTYPE >

std::complex< FPTYPE > * pseudopot_cell_vnl::get_qq_so_data ( ) const

◆ get_tab_data() [1/3]

template<>

float * pseudopot_cell_vnl::get_tab_data ( ) const

◆ get_tab_data() [2/3]

template<>

double * pseudopot_cell_vnl::get_tab_data ( ) const

◆ get_tab_data() [3/3]

template<typename FPTYPE >

FPTYPE * pseudopot_cell_vnl::get_tab_data ( ) const

◆ get_vkb_data() [1/5]

template<>

std::complex< float > * pseudopot_cell_vnl::get_vkb_data ( ) const

◆ get_vkb_data() [2/5]

template<>

std::complex< double > * pseudopot_cell_vnl::get_vkb_data ( ) const

◆ get_vkb_data() [3/5]

template<>

std::complex< float > * pseudopot_cell_vnl::get_vkb_data ( ) const

◆ get_vkb_data() [4/5]

template<>

std::complex< double > * pseudopot_cell_vnl::get_vkb_data ( ) const

◆ get_vkb_data() [5/5]

template<typename FPTYPE >

std::complex< FPTYPE > * pseudopot_cell_vnl::get_vkb_data ( ) const

◆ getgradq_vnl()

void pseudopot_cell_vnl::getgradq_vnl	(	const UnitCell &	ucell,
		const int	ik
	)

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◆ getvnl()

template<typename FPTYPE , typename Device >

void pseudopot_cell_vnl::getvnl	(	Device *	ctx,
		const UnitCell &	ucell,
		const int &	ik,
		std::complex< FPTYPE > *	vkb_in
	)		const

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◆ init()

void pseudopot_cell_vnl::init	(	const UnitCell &	cell,
		Structure_Factor *	psf_in,
		const ModulePW::PW_Basis_K *	wfc_basis = `nullptr`,
		const bool	allocate_vkb = `true`
	)

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◆ init_vnl()

void pseudopot_cell_vnl::init_vnl	(	UnitCell &	cell,
		const ModulePW::PW_Basis *	rho_basis
	)

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◆ init_vnl_alpha()

void pseudopot_cell_vnl::init_vnl_alpha ( const UnitCell & cell )

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◆ initgradq_vnl()

void pseudopot_cell_vnl::initgradq_vnl ( const UnitCell & cell )

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◆ newd_nc()

void pseudopot_cell_vnl::newd_nc	(	const int &	iat,
		UnitCell &	cell
	)

private

calculate D functions in the noncolin case when tvanp is true

Parameters

iat	the index of atom
cell	UnitCell

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◆ newd_so()

void pseudopot_cell_vnl::newd_so	(	const int &	iat,
		UnitCell &	cell
	)

private

calculate D functions in the soc case when tvanp is true

Parameters

iat	the index of atom
cell	UnitCell

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◆ newq()

void pseudopot_cell_vnl::newq	(	const ModuleBase::matrix &	veff,
		const ModulePW::PW_Basis *	rho_basis,
		UnitCell &	cell
	)

private

computes the integral of the effective potential with the Q function

Parameters

veff	effective potential
rho_basis	potential FFT grids
cell	UnitCell

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◆ print_vnl()

void pseudopot_cell_vnl::print_vnl ( std::ofstream & ofs )

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◆ radial_fft_q() [1/2]

void pseudopot_cell_vnl::radial_fft_q	(	const int	ng,
		const int	ih,
		const int	jh,
		const int	itype,
		const double *	qnorm,
		const ModuleBase::matrix	ylm,
		std::complex< double > *	qg
	)		const

Compute the radial Fourier transform of the Q functions.

The interpolation table for the radial Fourier transform is stored in qrad.

The formula implemented here is: [ q(g,i,j) = \sum_\text{lm} (-i)^l \text{ap}(\text{lm},i,j) \text{yr}_\text{lm}(g) \text{qrad}(g,l,i,j) ]

Parameters

ng	[in] the number of G vectors
ih	[in] the first index of Q
jh	[in] the second index of Q
itype	[in] the atomic type
qnorm	[in] the norm of q+g vectors
ylm	[in] the real spherical harmonics
qg	[out] the Fourier transform of interest

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◆ radial_fft_q() [2/2]

template<typename FPTYPE , typename Device >

void pseudopot_cell_vnl::radial_fft_q	(	Device *	ctx,
		const int	ng,
		const int	ih,
		const int	jh,
		const int	itype,
		const FPTYPE *	qnorm,
		const FPTYPE *	ylm,
		std::complex< FPTYPE > *	qg
	)		const

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◆ release_memory()

void pseudopot_cell_vnl::release_memory ( )

◆ rescale_vnl()

void pseudopot_cell_vnl::rescale_vnl ( const double & omega_in )

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Member Data Documentation

◆ ap

ModuleBase::realArray pseudopot_cell_vnl::ap

◆ c_deeq_nc

std::complex<float>* pseudopot_cell_vnl::c_deeq_nc = nullptr

◆ c_qq_so

std::complex<float>* pseudopot_cell_vnl::c_qq_so = nullptr

◆ c_vkb

std::complex<float>* pseudopot_cell_vnl::c_vkb = nullptr

private

◆ cell_factor

double pseudopot_cell_vnl::cell_factor = 0.0

◆ d_deeq

double* pseudopot_cell_vnl::d_deeq = nullptr

◆ d_indv

double* pseudopot_cell_vnl::d_indv = nullptr

private

◆ d_nhtol

double* pseudopot_cell_vnl::d_nhtol = nullptr

private

◆ d_nhtolm

double* pseudopot_cell_vnl::d_nhtolm = nullptr

private

◆ d_qq_nt

double* pseudopot_cell_vnl::d_qq_nt = nullptr

◆ d_tab

double* pseudopot_cell_vnl::d_tab = nullptr

private

◆ deeq

ModuleBase::realArray pseudopot_cell_vnl::deeq

◆ deeq_nc

ModuleBase::ComplexArray pseudopot_cell_vnl::deeq_nc

◆ dvan

ModuleBase::realArray pseudopot_cell_vnl::dvan

◆ dvan_so

ModuleBase::ComplexArray pseudopot_cell_vnl::dvan_so

◆ gradvkb

ModuleBase::ComplexArray pseudopot_cell_vnl::gradvkb

mutable

◆ ijtoh

ModuleBase::IntArray pseudopot_cell_vnl::ijtoh

◆ indv

ModuleBase::matrix pseudopot_cell_vnl::indv

◆ indv_ijkb0

int* pseudopot_cell_vnl::indv_ijkb0 = nullptr

◆ lmaxkb

int pseudopot_cell_vnl::lmaxkb = 0

◆ lmaxq

int pseudopot_cell_vnl::lmaxq = 0

◆ lpl

ModuleBase::IntArray pseudopot_cell_vnl::lpl

◆ lpx

ModuleBase::IntArray pseudopot_cell_vnl::lpx

◆ memory_released

bool pseudopot_cell_vnl::memory_released = false

private

◆ multi_proj

bool pseudopot_cell_vnl::multi_proj = false

◆ nbetam

int pseudopot_cell_vnl::nbetam = 0

◆ nhm

int pseudopot_cell_vnl::nhm = 0

◆ nhtoj

ModuleBase::matrix pseudopot_cell_vnl::nhtoj

◆ nhtol

ModuleBase::matrix pseudopot_cell_vnl::nhtol

◆ nhtolm

ModuleBase::matrix pseudopot_cell_vnl::nhtolm

◆ nkb

int pseudopot_cell_vnl::nkb = 0

◆ omega_old

double pseudopot_cell_vnl::omega_old = 0

private

◆ psf

Structure_Factor* pseudopot_cell_vnl::psf = nullptr

◆ qq_at

ModuleBase::realArray pseudopot_cell_vnl::qq_at

◆ qq_nt

ModuleBase::realArray pseudopot_cell_vnl::qq_nt

◆ qq_so

ModuleBase::ComplexArray pseudopot_cell_vnl::qq_so

◆ qrad

ModuleBase::realArray pseudopot_cell_vnl::qrad

◆ s_deeq

float* pseudopot_cell_vnl::s_deeq = nullptr

◆ s_indv

float* pseudopot_cell_vnl::s_indv = nullptr

private

◆ s_nhtol

float* pseudopot_cell_vnl::s_nhtol = nullptr

private

◆ s_nhtolm

float* pseudopot_cell_vnl::s_nhtolm = nullptr

private

◆ s_qq_nt

float* pseudopot_cell_vnl::s_qq_nt = nullptr

◆ s_tab

float* pseudopot_cell_vnl::s_tab = nullptr

private

◆ soc

Soc pseudopot_cell_vnl::soc

private

◆ tab

ModuleBase::realArray pseudopot_cell_vnl::tab

◆ tab_alpha

ModuleBase::realArray pseudopot_cell_vnl::tab_alpha

◆ tab_at

ModuleBase::realArray pseudopot_cell_vnl::tab_at

◆ tab_dq

ModuleBase::realArray pseudopot_cell_vnl::tab_dq

◆ use_gpu_

bool pseudopot_cell_vnl::use_gpu_ = false

private

◆ vkb

ModuleBase::ComplexMatrix pseudopot_cell_vnl::vkb

mutable

◆ vkb1_alpha

std::complex<double>*** pseudopot_cell_vnl::vkb1_alpha

◆ vkb_alpha

std::complex<double>*** pseudopot_cell_vnl::vkb_alpha

◆ wfcpw

const ModulePW::PW_Basis_K* pseudopot_cell_vnl::wfcpw = nullptr

private

◆ z_deeq_nc

std::complex<double>* pseudopot_cell_vnl::z_deeq_nc = nullptr

◆ z_qq_so

std::complex<double>* pseudopot_cell_vnl::z_qq_so = nullptr

◆ z_vkb

std::complex<double>* pseudopot_cell_vnl::z_vkb = nullptr

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/VNL_in_pw.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_estate/test/elecstate_pw_test.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_psi/test/psi_initializer_unit_test.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/VNL_grad_pw.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_pwdft/VNL_in_pw.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ pseudopot_cell_vnl()

◆ ~pseudopot_cell_vnl()

Member Function Documentation

◆ Cal_C()

◆ cal_effective_D()

◆ CG()

◆ compute_qrad()

◆ get_deeq_data() [1/3]

◆ get_deeq_data() [2/3]

◆ get_deeq_data() [3/3]

◆ get_deeq_nc_data() [1/3]

◆ get_deeq_nc_data() [2/3]

◆ get_deeq_nc_data() [3/3]

◆ get_indv_data() [1/3]

◆ get_indv_data() [2/3]

◆ get_indv_data() [3/3]

◆ get_nhtol_data() [1/3]

◆ get_nhtol_data() [2/3]

◆ get_nhtol_data() [3/3]

◆ get_nhtolm_data() [1/3]

◆ get_nhtolm_data() [2/3]

◆ get_nhtolm_data() [3/3]

◆ get_qq_nt_data() [1/3]

◆ get_qq_nt_data() [2/3]

◆ get_qq_nt_data() [3/3]

◆ get_qq_so_data() [1/3]

◆ get_qq_so_data() [2/3]

◆ get_qq_so_data() [3/3]

◆ get_tab_data() [1/3]

◆ get_tab_data() [2/3]

◆ get_tab_data() [3/3]

◆ get_vkb_data() [1/5]

◆ get_vkb_data() [2/5]

◆ get_vkb_data() [3/5]

◆ get_vkb_data() [4/5]

◆ get_vkb_data() [5/5]

◆ getgradq_vnl()

◆ getvnl()

◆ init()

◆ init_vnl()

◆ init_vnl_alpha()

◆ initgradq_vnl()

◆ newd_nc()

◆ newd_so()

◆ newq()

◆ print_vnl()

◆ radial_fft_q() [1/2]

◆ radial_fft_q() [2/2]

◆ release_memory()

◆ rescale_vnl()

Member Data Documentation

◆ ap

◆ c_deeq_nc

◆ c_qq_so

◆ c_vkb

◆ cell_factor

◆ d_deeq

◆ d_indv

◆ d_nhtol

◆ d_nhtolm

◆ d_qq_nt

◆ d_tab

◆ deeq

◆ deeq_nc

◆ dvan

◆ dvan_so

◆ gradvkb

◆ ijtoh

◆ indv

◆ indv_ijkb0

◆ lmaxkb

◆ lmaxq

◆ lpl

◆ lpx

◆ memory_released