ModuleIO::Cal_MLKEDF_Descriptors Class Reference

A class to calculate the descriptors for ML KEDF. Sun, Liang, and Mohan Chen. Physical Review B 109.11 (2024): 115135. Sun, Liang, and Mohan Chen. Electronic Structure 6.4 (2024): 045006. More...

#include <cal_mlkedf_descriptors.h>

Collaboration diagram for ModuleIO::Cal_MLKEDF_Descriptors:

Public Member Functions
	~Cal_MLKEDF_Descriptors ()
void	set_para (const int &nx, const double &nelec, const double &tf_weight, const double &vw_weight, const double &chi_p, const double &chi_q, const std::vector< double > &chi_xi, const std::vector< double > &chi_pnl, const std::vector< double > &chi_qnl, const int &nkernel, const std::vector< int > &kernel_type, const std::vector< double > &kernel_scaling, const std::vector< double > &yukawa_alpha, const std::vector< std::string > &kernel_file, const double &omega, ModulePW::PW_Basis *pw_rho)
void	getGamma (const double *const *prho, std::vector< double > &rgamma)
void	getP (const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< std::vector< double > > &pnablaRho, std::vector< double > &rp)
void	getQ (const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< double > &rq)
void	getGammanl (const int ikernel, std::vector< double > &pgamma, ModulePW::PW_Basis *pw_rho, std::vector< double > &rgammanl)
void	getPnl (const int ikernel, std::vector< double > &pp, ModulePW::PW_Basis *pw_rho, std::vector< double > &rpnl)
void	getQnl (const int ikernel, std::vector< double > &pq, ModulePW::PW_Basis *pw_rho, std::vector< double > &rqnl)
void	getXi (std::vector< double > &pgamma, std::vector< double > &pgammanl, std::vector< double > &rxi)
void	getTanhXi (const int ikernel, std::vector< double > &pgamma, std::vector< double > &pgammanl, std::vector< double > &rtanhxi)
void	getTanhP (std::vector< double > &pp, std::vector< double > &rtanhp)
void	getTanhQ (std::vector< double > &pq, std::vector< double > &rtanhq)
void	getTanh_Pnl (const int ikernel, std::vector< double > &ppnl, std::vector< double > &rtanh_pnl)
void	getTanh_Qnl (const int ikernel, std::vector< double > &pqnl, std::vector< double > &rtanh_qnl)
void	getTanhP_nl (const int ikernel, std::vector< double > &ptanhp, ModulePW::PW_Basis *pw_rho, std::vector< double > &rtanhp_nl)
void	getTanhQ_nl (const int ikernel, std::vector< double > &ptanhq, ModulePW::PW_Basis *pw_rho, std::vector< double > &rtanhq_nl)
void	getTanhXi_nl (const int ikernel, std::vector< double > &ptanhxi, ModulePW::PW_Basis *pw_rho, std::vector< double > &rtanhxi_nl)
void	getF_KS (psi::Psi< std::complex< double > > *psi, elecstate::ElecState *pelec, ModulePW::PW_Basis_K *pw_psi, ModulePW::PW_Basis *pw_rho, UnitCell &ucell, const std::vector< std::vector< double > > &nablaRho, std::vector< double > &rF, std::vector< double > &rpauli)
void	getNablaRho (const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< std::vector< double > > &rnablaRho)
double	MLkernel (double eta, double tf_weight, double vw_weight)
double	MLkernel_yukawa (double eta, double alpha)
void	read_kernel (const std::string &fileName, const double &scaling, ModulePW::PW_Basis *pw_rho, double *kernel_)
void	multiKernel (const int ikernel, double *pinput, ModulePW::PW_Basis *pw_rho, double *routput)
void	Laplacian (double *pinput, ModulePW::PW_Basis *pw_rho, double *routput)
void	divergence (double **pinput, ModulePW::PW_Basis *pw_rho, double *routput)
void	tanh (std::vector< double > &pinput, std::vector< double > &routput, double chi=1.)
double	dtanh (double tanhx, double chi=1.)

Public Attributes
std::vector< double >	chi_xi = {1.0}
double	chi_p = 1.
double	chi_q = 1.
std::vector< double >	chi_pnl = {1.0}
std::vector< double >	chi_qnl = {1.0}
int	nx = 0
double	dV = 0.
double	rho0 = 0.
double	kF = 0.
double	tkF = 0.
const double	cTF = 3.0/10.0 * std::pow(3*std::pow(M_PI, 2.0), 2.0/3.0) * 2
const double	pqcoef = 1.0 / (4.0 * std::pow(3*std::pow(M_PI, 2.0), 2.0/3.0))
int	nkernel = 1
std::vector< int >	kernel_type = {1}
std::vector< double >	kernel_scaling = {1.0}
std::vector< double >	yukawa_alpha = {1.0}
std::vector< std::string >	kernel_file = {"none"}
std::vector< std::vector< double > >	kernel = {}

Detailed Description

A class to calculate the descriptors for ML KEDF. Sun, Liang, and Mohan Chen. Physical Review B 109.11 (2024): 115135. Sun, Liang, and Mohan Chen. Electronic Structure 6.4 (2024): 045006.

Author

sunliang on 2025-06-12

Constructor & Destructor Documentation

~Cal_MLKEDF_Descriptors()

ModuleIO::Cal_MLKEDF_Descriptors::~Cal_MLKEDF_Descriptors ( )

inline

Member Function Documentation

divergence()

void ModuleIO::Cal_MLKEDF_Descriptors::divergence	(	double **	pinput,
		ModulePW::PW_Basis *	pw_rho,
		double *	routput
	)

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dtanh()

double ModuleIO::Cal_MLKEDF_Descriptors::dtanh	(	double	tanhx,
		double	chi = 1.
	)

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getF_KS()

void ModuleIO::Cal_MLKEDF_Descriptors::getF_KS	(	psi::Psi< std::complex< double > > *	psi,
		elecstate::ElecState *	pelec,
		ModulePW::PW_Basis_K *	pw_psi,
		ModulePW::PW_Basis *	pw_rho,
		UnitCell &	ucell,
		const std::vector< std::vector< double > > &	nablaRho,
		std::vector< double > &	rF,
		std::vector< double > &	rpauli
	)

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getGamma()

void ModuleIO::Cal_MLKEDF_Descriptors::getGamma	(	const double *const *	prho,
		std::vector< double > &	rgamma
	)

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getGammanl()

void ModuleIO::Cal_MLKEDF_Descriptors::getGammanl	(	const int	ikernel,
		std::vector< double > &	pgamma,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rgammanl
	)

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getNablaRho()

void ModuleIO::Cal_MLKEDF_Descriptors::getNablaRho	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< std::vector< double > > &	rnablaRho
	)

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getP()

void ModuleIO::Cal_MLKEDF_Descriptors::getP	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< std::vector< double > > &	pnablaRho,
		std::vector< double > &	rp
	)

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getPnl()

void ModuleIO::Cal_MLKEDF_Descriptors::getPnl	(	const int	ikernel,
		std::vector< double > &	pp,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rpnl
	)

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getQ()

void ModuleIO::Cal_MLKEDF_Descriptors::getQ	(	const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rq
	)

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getQnl()

void ModuleIO::Cal_MLKEDF_Descriptors::getQnl	(	const int	ikernel,
		std::vector< double > &	pq,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rqnl
	)

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getTanh_Pnl()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanh_Pnl	(	const int	ikernel,
		std::vector< double > &	ppnl,
		std::vector< double > &	rtanh_pnl
	)

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getTanh_Qnl()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanh_Qnl	(	const int	ikernel,
		std::vector< double > &	pqnl,
		std::vector< double > &	rtanh_qnl
	)

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getTanhP()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhP	(	std::vector< double > &	pp,
		std::vector< double > &	rtanhp
	)

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getTanhP_nl()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhP_nl	(	const int	ikernel,
		std::vector< double > &	ptanhp,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rtanhp_nl
	)

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getTanhQ()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhQ	(	std::vector< double > &	pq,
		std::vector< double > &	rtanhq
	)

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getTanhQ_nl()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhQ_nl	(	const int	ikernel,
		std::vector< double > &	ptanhq,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rtanhq_nl
	)

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getTanhXi()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhXi	(	const int	ikernel,
		std::vector< double > &	pgamma,
		std::vector< double > &	pgammanl,
		std::vector< double > &	rtanhxi
	)

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getTanhXi_nl()

void ModuleIO::Cal_MLKEDF_Descriptors::getTanhXi_nl	(	const int	ikernel,
		std::vector< double > &	ptanhxi,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rtanhxi_nl
	)

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getXi()

void ModuleIO::Cal_MLKEDF_Descriptors::getXi	(	std::vector< double > &	pgamma,
		std::vector< double > &	pgammanl,
		std::vector< double > &	rxi
	)

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Laplacian()

void ModuleIO::Cal_MLKEDF_Descriptors::Laplacian	(	double *	pinput,
		ModulePW::PW_Basis *	pw_rho,
		double *	routput
	)

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MLkernel()

double ModuleIO::Cal_MLKEDF_Descriptors::MLkernel	(	double	eta,
		double	tf_weight,
		double	vw_weight
	)

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MLkernel_yukawa()

double ModuleIO::Cal_MLKEDF_Descriptors::MLkernel_yukawa	(	double	eta,
		double	alpha
	)

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multiKernel()

void ModuleIO::Cal_MLKEDF_Descriptors::multiKernel	(	const int	ikernel,
		double *	pinput,
		ModulePW::PW_Basis *	pw_rho,
		double *	routput
	)

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read_kernel()

void ModuleIO::Cal_MLKEDF_Descriptors::read_kernel	(	const std::string &	fileName,
		const double &	scaling,
		ModulePW::PW_Basis *	pw_rho,
		double *	kernel_
	)

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set_para()

void ModuleIO::Cal_MLKEDF_Descriptors::set_para	(	const int &	nx,
		const double &	nelec,
		const double &	tf_weight,
		const double &	vw_weight,
		const double &	chi_p,
		const double &	chi_q,
		const std::vector< double > &	chi_xi,
		const std::vector< double > &	chi_pnl,
		const std::vector< double > &	chi_qnl,
		const int &	nkernel,
		const std::vector< int > &	kernel_type,
		const std::vector< double > &	kernel_scaling,
		const std::vector< double > &	yukawa_alpha,
		const std::vector< std::string > &	kernel_file,
		const double &	omega,
		ModulePW::PW_Basis *	pw_rho
	)

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tanh()

void ModuleIO::Cal_MLKEDF_Descriptors::tanh	(	std::vector< double > &	pinput,
		std::vector< double > &	routput,
		double	chi = 1.
	)

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Member Data Documentation

chi_p

double ModuleIO::Cal_MLKEDF_Descriptors::chi_p = 1.

chi_pnl

std::vector<double> ModuleIO::Cal_MLKEDF_Descriptors::chi_pnl = {1.0}

chi_q

double ModuleIO::Cal_MLKEDF_Descriptors::chi_q = 1.

chi_qnl

std::vector<double> ModuleIO::Cal_MLKEDF_Descriptors::chi_qnl = {1.0}

chi_xi

std::vector<double> ModuleIO::Cal_MLKEDF_Descriptors::chi_xi = {1.0}

cTF

const double ModuleIO::Cal_MLKEDF_Descriptors::cTF = 3.0/10.0 * std::pow(3*std::pow(M_PI, 2.0), 2.0/3.0) * 2

dV

double ModuleIO::Cal_MLKEDF_Descriptors::dV = 0.

kernel

std::vector<std::vector<double> > ModuleIO::Cal_MLKEDF_Descriptors::kernel = {}

kernel_file

std::vector<std::string> ModuleIO::Cal_MLKEDF_Descriptors::kernel_file = {"none"}

kernel_scaling

std::vector<double> ModuleIO::Cal_MLKEDF_Descriptors::kernel_scaling = {1.0}

kernel_type

std::vector<int> ModuleIO::Cal_MLKEDF_Descriptors::kernel_type = {1}

kF

double ModuleIO::Cal_MLKEDF_Descriptors::kF = 0.

nkernel

int ModuleIO::Cal_MLKEDF_Descriptors::nkernel = 1

nx

int ModuleIO::Cal_MLKEDF_Descriptors::nx = 0

pqcoef

const double ModuleIO::Cal_MLKEDF_Descriptors::pqcoef = 1.0 / (4.0 * std::pow(3*std::pow(M_PI, 2.0), 2.0/3.0))

rho0

double ModuleIO::Cal_MLKEDF_Descriptors::rho0 = 0.

tkF

double ModuleIO::Cal_MLKEDF_Descriptors::tkF = 0.

yukawa_alpha

std::vector<double> ModuleIO::Cal_MLKEDF_Descriptors::yukawa_alpha = {1.0}

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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/cal_mlkedf_descriptors.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/cal_mlkedf_descriptors.cpp