#include <pauli_potential.h>

Collaboration diagram for PauliPotential:

Public Member Functions
void	init (const Input &input, const int ninput, const std::vector< std::string > &descriptor_type, const std::vector< int > &kernel_index)

torch::Tensor	get_potential (const int istru, const Data &data, const torch::Tensor &F, const torch::Tensor &gradient, const Kernel *kernels, const Grid &grid)

Public Attributes
int	fftdim = 0

int	istru = 0

std::map< std::string, std::vector< int > >	descriptor2kernel = {}

std::map< std::string, std::vector< int > >	descriptor2index = {}

bool	ml_gamma = false

bool	ml_p = false

bool	ml_q = false

bool	ml_tanhp = false

bool	ml_tanhq = false

bool	ml_gammanl = false

bool	ml_pnl = false

bool	ml_qnl = false

bool	ml_xi = false

bool	ml_tanhxi = false

bool	ml_tanhxi_nl = false

bool	ml_tanh_pnl = false

bool	ml_tanh_qnl = false

bool	ml_tanhp_nl = false

bool	ml_tanhq_nl = false

double	chi_p = 1.

double	chi_q = 1.

double *	chi_xi = nullptr

double *	chi_pnl = nullptr

double *	chi_qnl = nullptr

Private Member Functions
torch::Tensor	potGammaTerm (const torch::Tensor &gamma, const torch::Tensor &gradient)

torch::Tensor	potPTerm1 (const torch::Tensor &p, const torch::Tensor &gradient)

torch::Tensor	potQTerm1 (const torch::Tensor &q, const torch::Tensor &gradient)

torch::Tensor	potGammanlTerm (const torch::Tensor &rho, const torch::Tensor &gamma, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient)

torch::Tensor	potPPnlTerm (const torch::Tensor &rho, const torch::Tensor &nablaRho, const torch::Tensor &p, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const std::vector< torch::Tensor > &grid)

torch::Tensor	potQQnlTerm (const torch::Tensor &rho, const torch::Tensor &q, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const torch::Tensor &gg)

torch::Tensor	potXiTerm1 (const torch::Tensor &rho, const std::vector< torch::Tensor > &xi, const torch::Tensor &gradient)

torch::Tensor	potTanhxiTerm1 (const torch::Tensor &rho, const std::vector< torch::Tensor > &xi, const std::vector< torch::Tensor > &tanhxi, const torch::Tensor &gradient)

torch::Tensor	potTanhpTerm1 (const torch::Tensor &p, const torch::Tensor &tanhp, const torch::Tensor &gradient)

torch::Tensor	potTanhqTerm1 (const torch::Tensor &q, const torch::Tensor &tanhq, const torch::Tensor &gradient)

torch::Tensor	potXinlTerm (const torch::Tensor &rho, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient)

torch::Tensor	potTanhxinlTerm (const torch::Tensor &rho, const std::vector< torch::Tensor > &tanhxi, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient)

torch::Tensor	potTanhxi_nlTerm (const torch::Tensor &rho, const std::vector< torch::Tensor > &xi, const std::vector< torch::Tensor > &tanhxi, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient)

torch::Tensor	potTanhpTanh_pnlTerm (const torch::Tensor &rho, const torch::Tensor &nablaRho, const torch::Tensor &p, const torch::Tensor &tanhp, const std::vector< torch::Tensor > &tanh_pnl, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const std::vector< torch::Tensor > &grid)

torch::Tensor	potTanhqTanh_qnlTerm (const torch::Tensor &rho, const torch::Tensor &q, const torch::Tensor &tanhq, const std::vector< torch::Tensor > &tanh_qnl, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const torch::Tensor &gg)

torch::Tensor	potTanhpTanhp_nlTerm (const torch::Tensor &rho, const torch::Tensor &nablaRho, const torch::Tensor &p, const torch::Tensor &tanhp, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const std::vector< torch::Tensor > &grid)

torch::Tensor	potTanhqTanhq_nlTerm (const torch::Tensor &rho, const torch::Tensor &q, const torch::Tensor &tanhq, const Kernel *kernels, const torch::Tensor &tauTF, const torch::Tensor &gradient, const torch::Tensor &gg)

torch::Tensor	divergence (const torch::Tensor &input, const std::vector< torch::Tensor > &grid)

torch::Tensor	Laplacian (const torch::Tensor &input, const torch::Tensor &gg)

torch::Tensor	dtanh (const torch::Tensor &tanhx, const double chi)

Private Attributes
const double	cTF = 3.0/10.0 * std::pow(3std::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))

Member Function Documentation

◆ divergence()

torch::Tensor PauliPotential::divergence	(	const torch::Tensor &	input,
		const std::vector< torch::Tensor > &	grid
	)

private

◆ dtanh()

torch::Tensor PauliPotential::dtanh	(	const torch::Tensor &	tanhx,
		const double	chi
	)

private

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◆ get_potential()

torch::Tensor PauliPotential::get_potential	(	const int	istru,
		const Data &	data,
		const torch::Tensor &	F,
		const torch::Tensor &	gradient,
		const Kernel *	kernels,
		const Grid &	grid
	)

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◆ init()

void PauliPotential::init	(	const Input &	input,
		const int	ninput,
		const std::vector< std::string > &	descriptor_type,
		const std::vector< int > &	kernel_index
	)

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◆ Laplacian()

torch::Tensor PauliPotential::Laplacian	(	const torch::Tensor &	input,
		const torch::Tensor &	gg
	)

private

◆ potGammanlTerm()

torch::Tensor PauliPotential::potGammanlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	gamma,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient
	)

private

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◆ potGammaTerm()

torch::Tensor PauliPotential::potGammaTerm	(	const torch::Tensor &	gamma,
		const torch::Tensor &	gradient
	)

private

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◆ potPPnlTerm()

torch::Tensor PauliPotential::potPPnlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	nablaRho,
		const torch::Tensor &	p,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const std::vector< torch::Tensor > &	grid
	)

private

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◆ potPTerm1()

torch::Tensor PauliPotential::potPTerm1	(	const torch::Tensor &	p,
		const torch::Tensor &	gradient
	)

private

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◆ potQQnlTerm()

torch::Tensor PauliPotential::potQQnlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	q,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const torch::Tensor &	gg
	)

private

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◆ potQTerm1()

torch::Tensor PauliPotential::potQTerm1	(	const torch::Tensor &	q,
		const torch::Tensor &	gradient
	)

private

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◆ potTanhpTanh_pnlTerm()

torch::Tensor PauliPotential::potTanhpTanh_pnlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	nablaRho,
		const torch::Tensor &	p,
		const torch::Tensor &	tanhp,
		const std::vector< torch::Tensor > &	tanh_pnl,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const std::vector< torch::Tensor > &	grid
	)

private

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◆ potTanhpTanhp_nlTerm()

torch::Tensor PauliPotential::potTanhpTanhp_nlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	nablaRho,
		const torch::Tensor &	p,
		const torch::Tensor &	tanhp,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const std::vector< torch::Tensor > &	grid
	)

private

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◆ potTanhpTerm1()

torch::Tensor PauliPotential::potTanhpTerm1	(	const torch::Tensor &	p,
		const torch::Tensor &	tanhp,
		const torch::Tensor &	gradient
	)

private

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◆ potTanhqTanh_qnlTerm()

torch::Tensor PauliPotential::potTanhqTanh_qnlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	q,
		const torch::Tensor &	tanhq,
		const std::vector< torch::Tensor > &	tanh_qnl,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const torch::Tensor &	gg
	)

private

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◆ potTanhqTanhq_nlTerm()

torch::Tensor PauliPotential::potTanhqTanhq_nlTerm	(	const torch::Tensor &	rho,
		const torch::Tensor &	q,
		const torch::Tensor &	tanhq,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient,
		const torch::Tensor &	gg
	)

private

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◆ potTanhqTerm1()

torch::Tensor PauliPotential::potTanhqTerm1	(	const torch::Tensor &	q,
		const torch::Tensor &	tanhq,
		const torch::Tensor &	gradient
	)

private

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◆ potTanhxi_nlTerm()

torch::Tensor PauliPotential::potTanhxi_nlTerm	(	const torch::Tensor &	rho,
		const std::vector< torch::Tensor > &	xi,
		const std::vector< torch::Tensor > &	tanhxi,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient
	)

private

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◆ potTanhxinlTerm()

torch::Tensor PauliPotential::potTanhxinlTerm	(	const torch::Tensor &	rho,
		const std::vector< torch::Tensor > &	tanhxi,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient
	)

private

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◆ potTanhxiTerm1()

torch::Tensor PauliPotential::potTanhxiTerm1	(	const torch::Tensor &	rho,
		const std::vector< torch::Tensor > &	xi,
		const std::vector< torch::Tensor > &	tanhxi,
		const torch::Tensor &	gradient
	)

private

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◆ potXinlTerm()

torch::Tensor PauliPotential::potXinlTerm	(	const torch::Tensor &	rho,
		const Kernel *	kernels,
		const torch::Tensor &	tauTF,
		const torch::Tensor &	gradient
	)

private

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◆ potXiTerm1()

torch::Tensor PauliPotential::potXiTerm1	(	const torch::Tensor &	rho,
		const std::vector< torch::Tensor > &	xi,
		const torch::Tensor &	gradient
	)

private

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Member Data Documentation

◆ chi_p

double PauliPotential::chi_p = 1.

◆ chi_pnl

double* PauliPotential::chi_pnl = nullptr

◆ chi_q

double PauliPotential::chi_q = 1.

◆ chi_qnl

double* PauliPotential::chi_qnl = nullptr

◆ chi_xi

double* PauliPotential::chi_xi = nullptr

◆ cTF

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

private

◆ descriptor2index

std::map<std::string, std::vector<int> > PauliPotential::descriptor2index = {}

◆ descriptor2kernel

std::map<std::string, std::vector<int> > PauliPotential::descriptor2kernel = {}

◆ fftdim

int PauliPotential::fftdim = 0

◆ istru

int PauliPotential::istru = 0

◆ ml_gamma

bool PauliPotential::ml_gamma = false

◆ ml_gammanl

bool PauliPotential::ml_gammanl = false

◆ ml_p

bool PauliPotential::ml_p = false

◆ ml_pnl

bool PauliPotential::ml_pnl = false

◆ ml_q

bool PauliPotential::ml_q = false

◆ ml_qnl

bool PauliPotential::ml_qnl = false

◆ ml_tanh_pnl

bool PauliPotential::ml_tanh_pnl = false

◆ ml_tanh_qnl

bool PauliPotential::ml_tanh_qnl = false

◆ ml_tanhp

bool PauliPotential::ml_tanhp = false

◆ ml_tanhp_nl

bool PauliPotential::ml_tanhp_nl = false

◆ ml_tanhq

bool PauliPotential::ml_tanhq = false

◆ ml_tanhq_nl

bool PauliPotential::ml_tanhq_nl = false

◆ ml_tanhxi

bool PauliPotential::ml_tanhxi = false

◆ ml_tanhxi_nl

bool PauliPotential::ml_tanhxi_nl = false

◆ ml_xi

bool PauliPotential::ml_xi = false

◆ pqcoef

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

private

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_tools/pauli_potential.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_tools/pauli_potential.cpp

Public Member Functions

Public Attributes

Private Member Functions

Private Attributes

Member Function Documentation

◆ divergence()

◆ dtanh()

◆ get_potential()

◆ init()

◆ Laplacian()

◆ potGammanlTerm()

◆ potGammaTerm()

◆ potPPnlTerm()

◆ potPTerm1()

◆ potQQnlTerm()

◆ potQTerm1()

◆ potTanhpTanh_pnlTerm()

◆ potTanhpTanhp_nlTerm()

◆ potTanhpTerm1()

◆ potTanhqTanh_qnlTerm()

◆ potTanhqTanhq_nlTerm()

◆ potTanhqTerm1()

◆ potTanhxi_nlTerm()

◆ potTanhxinlTerm()

◆ potTanhxiTerm1()

◆ potXinlTerm()

◆ potXiTerm1()

Member Data Documentation

◆ chi_p

◆ chi_pnl

◆ chi_q

◆ chi_qnl

◆ chi_xi

◆ cTF

◆ descriptor2index

◆ descriptor2kernel

◆ fftdim

◆ istru

◆ ml_gamma

◆ ml_gammanl

◆ ml_p

◆ ml_pnl

◆ ml_q

◆ ml_qnl

◆ ml_tanh_pnl

◆ ml_tanh_qnl

◆ ml_tanhp

◆ ml_tanhp_nl

◆ ml_tanhq

◆ ml_tanhq_nl

◆ ml_tanhxi

◆ ml_tanhxi_nl

◆ ml_xi

◆ pqcoef