#include <ml_base.h>

Inheritance diagram for ML_Base:

Collaboration diagram for ML_Base:

Public Member Functions
	ML_Base ()

	~ML_Base ()

void	set_device (std::string device_inpt)

void	loadVector (std::string filename, std::vector< double > &data)

void	dumpVector (std::string filename, const std::vector< double > &data)

void	dumpTensor (std::string filename, const torch::Tensor &data)

void	dumpMatrix (std::string filename, const ModuleBase::matrix &data)

torch::Tensor	get_data (std::string parameter, const int ikernel) const

Public Attributes
int	nx_tot = 0

Protected Member Functions
void	updateInput (const double const prho, const ModulePW::PW_Basis *pw_rho)

void	NN_forward (const double const prho, const ModulePW::PW_Basis *pw_rho, bool cal_grad)

void	get_potential_ (const double const prho, const ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)

double	potGammaTerm (int ir)

double	potPTerm1 (int ir)

double	potQTerm1 (int ir)

double	potXiTerm1 (int ir)

double	potTanhxiTerm1 (int ir)

double	potTanhpTerm1 (int ir)

double	potTanhqTerm1 (int ir)

void	potGammanlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rGammanlTerm)

void	potXinlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rXinlTerm)

void	potTanhxinlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhxinlTerm)

void	potTanhxi_nlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhxi_nlTerm)

void	potPPnlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rPPnlTerm)

void	potQQnlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rQQnlTerm)

void	potTanhpTanh_pnlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhpTanh_pnlTerm)

void	potTanhqTanh_qnlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhqTanh_qnlTerm)

void	potTanhpTanhp_nlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhpTanhp_nlTerm)

void	potTanhqTanhq_nlTerm (const double const prho, const std::vector< double > &tau_lda, const ModulePW::PW_Basis *pw_rho, std::vector< double > &rTanhqTanhq_nlTerm)

Protected Attributes
ModuleIO::Cal_MLKEDF_Descriptors *	cal_tool = nullptr

int	nx = 0

double	dV = 0.

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

double	feg_net_F = 0.0

double	feg3_correct = 0.541324854612918

double	energy_prefactor = 0.0

double	energy_exponent = 0.0

int	ninput = 0

std::vector< double >	gamma

std::vector< double >	p

std::vector< double >	q

std::vector< std::vector< double > >	gammanl

std::vector< std::vector< double > >	pnl

std::vector< std::vector< double > >	qnl

std::vector< std::vector< double > >	nablaRho

std::vector< double >	chi_xi

double	chi_p = 1.0

double	chi_q = 1.0

std::vector< std::vector< double > >	xi

std::vector< std::vector< double > >	tanhxi

std::vector< std::vector< double > >	tanhxi_nl

std::vector< double >	tanhp

std::vector< double >	tanhq

std::vector< double >	chi_pnl

std::vector< double >	chi_qnl

std::vector< std::vector< double > >	tanh_pnl

std::vector< std::vector< double > >	tanh_qnl

std::vector< std::vector< double > >	tanhp_nl

std::vector< std::vector< double > >	tanhq_nl

torch::DeviceType	device_type = torch::kCPU

torch::Device	device = torch::Device(torch::kCPU)

torch::Device	device_CPU = torch::Device(torch::kCPU)

std::shared_ptr< NN_OFImpl >	nn

double *	enhancement_cpu_ptr = nullptr

double *	gradient_cpu_ptr = nullptr

int	nkernel = 1

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

std::vector< std::string >	descriptor_type

std::vector< int >	kernel_index

std::map< std::string, std::vector< int > >	descriptor2kernel

std::map< std::string, std::vector< int > >	descriptor2index

std::map< std::string, std::vector< bool > >	gene_data_label

Constructor & Destructor Documentation

◆ ML_Base()

ML_Base::ML_Base ( )

◆ ~ML_Base()

ML_Base::~ML_Base ( )

Member Function Documentation

◆ dumpMatrix()

void ML_Base::dumpMatrix	(	std::string	filename,
		const ModuleBase::matrix &	data
	)

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◆ dumpTensor()

void ML_Base::dumpTensor	(	std::string	filename,
		const torch::Tensor &	data
	)

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◆ dumpVector()

void ML_Base::dumpVector	(	std::string	filename,
		const std::vector< double > &	data
	)

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◆ get_data()

torch::Tensor ML_Base::get_data	(	std::string	parameter,
		const int	ikernel
	)		const

◆ get_potential_()

void ML_Base::get_potential_	(	const double const	prho,
		const ModulePW::PW_Basis *	pw_rho,
		ModuleBase::matrix &	rpotential
	)

protected

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◆ loadVector()

void ML_Base::loadVector	(	std::string	filename,
		std::vector< double > &	data
	)

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◆ NN_forward()

void ML_Base::NN_forward	(	const double const	prho,
		const ModulePW::PW_Basis *	pw_rho,
		bool	cal_grad
	)

protected

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◆ potGammanlTerm()

void ML_Base::potGammanlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rGammanlTerm
	)

protected

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◆ potGammaTerm()

double ML_Base::potGammaTerm ( int ir )

protected

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◆ potPPnlTerm()

void ML_Base::potPPnlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rPPnlTerm
	)

protected

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◆ potPTerm1()

double ML_Base::potPTerm1 ( int ir )

protected

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◆ potQQnlTerm()

void ML_Base::potQQnlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rQQnlTerm
	)

protected

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◆ potQTerm1()

double ML_Base::potQTerm1 ( int ir )

protected

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◆ potTanhpTanh_pnlTerm()

void ML_Base::potTanhpTanh_pnlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhpTanh_pnlTerm
	)

protected

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◆ potTanhpTanhp_nlTerm()

void ML_Base::potTanhpTanhp_nlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhpTanhp_nlTerm
	)

protected

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◆ potTanhpTerm1()

double ML_Base::potTanhpTerm1 ( int ir )

protected

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◆ potTanhqTanh_qnlTerm()

void ML_Base::potTanhqTanh_qnlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhqTanh_qnlTerm
	)

protected

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◆ potTanhqTanhq_nlTerm()

void ML_Base::potTanhqTanhq_nlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhqTanhq_nlTerm
	)

protected

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◆ potTanhqTerm1()

double ML_Base::potTanhqTerm1 ( int ir )

protected

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◆ potTanhxi_nlTerm()

void ML_Base::potTanhxi_nlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhxi_nlTerm
	)

protected

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◆ potTanhxinlTerm()

void ML_Base::potTanhxinlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rTanhxinlTerm
	)

protected

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◆ potTanhxiTerm1()

double ML_Base::potTanhxiTerm1 ( int ir )

protected

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◆ potXinlTerm()

void ML_Base::potXinlTerm	(	const double const	prho,
		const std::vector< double > &	tau_lda,
		const ModulePW::PW_Basis *	pw_rho,
		std::vector< double > &	rXinlTerm
	)

protected

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◆ potXiTerm1()

double ML_Base::potXiTerm1 ( int ir )

protected

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◆ set_device()

void ML_Base::set_device ( std::string device_inpt )

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◆ updateInput()

void ML_Base::updateInput	(	const double const	prho,
		const ModulePW::PW_Basis *	pw_rho
	)

protected

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Member Data Documentation

◆ cal_tool

ModuleIO::Cal_MLKEDF_Descriptors* ML_Base::cal_tool = nullptr

protected

◆ chi_p

double ML_Base::chi_p = 1.0

protected

◆ chi_pnl

std::vector<double> ML_Base::chi_pnl

protected

◆ chi_q

double ML_Base::chi_q = 1.0

protected

◆ chi_qnl

std::vector<double> ML_Base::chi_qnl

protected

◆ chi_xi

std::vector<double> ML_Base::chi_xi

protected

◆ descriptor2index

std::map<std::string, std::vector<int> > ML_Base::descriptor2index

protected

◆ descriptor2kernel

std::map<std::string, std::vector<int> > ML_Base::descriptor2kernel

protected

◆ descriptor_type

std::vector<std::string> ML_Base::descriptor_type

protected

◆ device

torch::Device ML_Base::device = torch::Device(torch::kCPU)

protected

◆ device_CPU

torch::Device ML_Base::device_CPU = torch::Device(torch::kCPU)

protected

◆ device_type

torch::DeviceType ML_Base::device_type = torch::kCPU

protected

◆ dV

double ML_Base::dV = 0.

protected

◆ energy_exponent

double ML_Base::energy_exponent = 0.0

protected

◆ energy_prefactor

double ML_Base::energy_prefactor = 0.0

protected

◆ enhancement_cpu_ptr

double* ML_Base::enhancement_cpu_ptr = nullptr

protected

◆ feg3_correct

double ML_Base::feg3_correct = 0.541324854612918

protected

◆ feg_net_F

double ML_Base::feg_net_F = 0.0

protected

◆ gamma

std::vector<double> ML_Base::gamma

protected

◆ gammanl

std::vector<std::vector<double> > ML_Base::gammanl

protected

◆ gene_data_label

std::map<std::string, std::vector<bool> > ML_Base::gene_data_label

protected

◆ gradient_cpu_ptr

double* ML_Base::gradient_cpu_ptr = nullptr

protected

◆ kernel_index

std::vector<int> ML_Base::kernel_index

protected

◆ ml_gamma

bool ML_Base::ml_gamma = false

protected

◆ ml_gammanl

bool ML_Base::ml_gammanl = false

protected

◆ ml_p

bool ML_Base::ml_p = false

protected

◆ ml_pnl

bool ML_Base::ml_pnl = false

protected

◆ ml_q

bool ML_Base::ml_q = false

protected

◆ ml_qnl

bool ML_Base::ml_qnl = false

protected

◆ ml_tanh_pnl

bool ML_Base::ml_tanh_pnl = false

protected

◆ ml_tanh_qnl

bool ML_Base::ml_tanh_qnl = false

protected

◆ ml_tanhp

bool ML_Base::ml_tanhp = false

protected

◆ ml_tanhp_nl

bool ML_Base::ml_tanhp_nl = false

protected

◆ ml_tanhq

bool ML_Base::ml_tanhq = false

protected

◆ ml_tanhq_nl

bool ML_Base::ml_tanhq_nl = false

protected

◆ ml_tanhxi

bool ML_Base::ml_tanhxi = false

protected

◆ ml_tanhxi_nl

bool ML_Base::ml_tanhxi_nl = false

protected

◆ ml_xi

bool ML_Base::ml_xi = false

protected

◆ nablaRho

std::vector<std::vector<double> > ML_Base::nablaRho

protected

◆ ninput

int ML_Base::ninput = 0

protected

◆ nkernel

int ML_Base::nkernel = 1

protected

◆ nn

std::shared_ptr<NN_OFImpl> ML_Base::nn

protected

◆ nx

int ML_Base::nx = 0

protected

◆ nx_tot

int ML_Base::nx_tot = 0

◆ p

std::vector<double> ML_Base::p

protected

◆ pnl

std::vector<std::vector<double> > ML_Base::pnl

protected

◆ pqcoef

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

protected

◆ q

std::vector<double> ML_Base::q

protected

◆ qnl

std::vector<std::vector<double> > ML_Base::qnl

protected

◆ tanh_pnl

std::vector<std::vector<double> > ML_Base::tanh_pnl

protected

◆ tanh_qnl

std::vector<std::vector<double> > ML_Base::tanh_qnl

protected

◆ tanhp

std::vector<double> ML_Base::tanhp

protected

◆ tanhp_nl

std::vector<std::vector<double> > ML_Base::tanhp_nl

protected

◆ tanhq

std::vector<double> ML_Base::tanhq

protected

◆ tanhq_nl

std::vector<std::vector<double> > ML_Base::tanhq_nl

protected

◆ tanhxi

std::vector<std::vector<double> > ML_Base::tanhxi

protected

◆ tanhxi_nl

std::vector<std::vector<double> > ML_Base::tanhxi_nl

protected

◆ xi

std::vector<std::vector<double> > ML_Base::xi

protected

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

/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_base.h
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_base.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_pw/module_ofdft/ml_base_pot.cpp

Public Member Functions

Public Attributes

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ ML_Base()

◆ ~ML_Base()

Member Function Documentation

◆ dumpMatrix()

◆ dumpTensor()

◆ dumpVector()

◆ get_data()

◆ get_potential_()

◆ loadVector()

◆ NN_forward()

◆ potGammanlTerm()

◆ potGammaTerm()

◆ potPPnlTerm()

◆ potPTerm1()

◆ potQQnlTerm()

◆ potQTerm1()

◆ potTanhpTanh_pnlTerm()

◆ potTanhpTanhp_nlTerm()

◆ potTanhpTerm1()

◆ potTanhqTanh_qnlTerm()

◆ potTanhqTanhq_nlTerm()

◆ potTanhqTerm1()

◆ potTanhxi_nlTerm()

◆ potTanhxinlTerm()

◆ potTanhxiTerm1()

◆ potXinlTerm()

◆ potXiTerm1()

◆ set_device()

◆ updateInput()

Member Data Documentation

◆ cal_tool

◆ chi_p

◆ chi_pnl

◆ chi_q

◆ chi_qnl

◆ chi_xi

◆ descriptor2index

◆ descriptor2kernel

◆ descriptor_type

◆ device

◆ device_CPU

◆ device_type

◆ dV

◆ energy_exponent

◆ energy_prefactor

◆ enhancement_cpu_ptr

◆ feg3_correct

◆ feg_net_F

◆ gamma

◆ gammanl

◆ gene_data_label

◆ gradient_cpu_ptr

◆ kernel_index

◆ 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

◆ nablaRho

◆ ninput

◆ nkernel

◆ nn

◆ nx

◆ nx_tot

◆ p