#include <pot_ml_exx.h>

Inheritance diagram for elecstate::ML_EXX:

Collaboration diagram for elecstate::ML_EXX:

Public Member Functions
	ML_EXX ()

virtual	~ML_EXX ()

void	set_para (const Input_para &inp, const UnitCell ucell_in, const ModulePW::PW_Basis rho_basis_in)

void	ml_potential (const double const prho, const ModulePW::PW_Basis *pw_rho, ModuleBase::matrix &rpotential)
	Get the potential of ML KEDF, and add it into rpotential.

void	generateTrainData (const double const prho, const ModulePW::PW_Basis pw_rho, const double veff)
	Generate training data for ML KEDF.

void	localTest (const double const prho, const ModulePW::PW_Basis *pw_rho)
	For test.

void	init_data (const int &nkernel, const bool &of_ml_gamma, const bool &of_ml_p, const bool &of_ml_q, const bool &of_ml_tanhp, const bool &of_ml_tanhq, const std::vector< int > &of_ml_gammanl_, const std::vector< int > &of_ml_pnl, const std::vector< int > &of_ml_qnl, const std::vector< int > &of_ml_xi, const std::vector< int > &of_ml_tanhxi, const std::vector< int > &of_ml_tanhxi_nl, const std::vector< int > &of_ml_tanh_pnl, const std::vector< int > &of_ml_tanh_qnl, const std::vector< int > &of_ml_tanhp_nl, const std::vector< int > &of_ml_tanhq_nl)
	Initialize the data for ML KEDF, and generate the mapping between descriptor and kernel.

Public Member Functions inherited from ML_Base
	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
double	ml_exx_energy = 0.0

Public Attributes inherited from ML_Base
int	nx_tot = 0

Additional Inherited Members
Protected Member Functions inherited from ML_Base
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 inherited from ML_Base
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_EXX()

elecstate::ML_EXX::ML_EXX ( )

◆ ~ML_EXX()

elecstate::ML_EXX::~ML_EXX ( )

virtual

Member Function Documentation

◆ generateTrainData()

void elecstate::ML_EXX::generateTrainData	(	const double const	prho,
		const ModulePW::PW_Basis *	pw_rho,
		const double *	veff
	)

Generate training data for ML KEDF.

Parameters

prho	charge density
wt	KEDF_WT
tf	KEDF_TF
pw_rho	PW_Basis
veff	effective potential

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◆ init_data()

void elecstate::ML_EXX::init_data	(	const int &	nkernel,
		const bool &	of_ml_gamma,
		const bool &	of_ml_p,
		const bool &	of_ml_q,
		const bool &	of_ml_tanhp,
		const bool &	of_ml_tanhq,
		const std::vector< int > &	of_ml_gammanl,
		const std::vector< int > &	of_ml_pnl,
		const std::vector< int > &	of_ml_qnl,
		const std::vector< int > &	of_ml_xi,
		const std::vector< int > &	of_ml_tanhxi,
		const std::vector< int > &	of_ml_tanhxi_nl,
		const std::vector< int > &	of_ml_tanh_pnl,
		const std::vector< int > &	of_ml_tanh_qnl,
		const std::vector< int > &	of_ml_tanhp_nl,
		const std::vector< int > &	of_ml_tanhq_nl
	)

Initialize the data for ML KEDF, and generate the mapping between descriptor and kernel.

Parameters

nkernel	number of kernels
of_ml_gamma	whether to use gamma descriptor
of_ml_p	whether to use p descriptor
of_ml_q	whether to use q descriptor
of_ml_tanhp	whether to use tanhp descriptor
of_ml_tanhq	whether to use tanhq descriptor
of_ml_gammanl	whether to use gammanl descriptor
of_ml_pnl	whether to use pnl descriptor
of_ml_qnl	whether to use qnl descriptor
of_ml_xi	whether to use xi descriptor
of_ml_tanhxi	whether to use tanhxi descriptor
of_ml_tanhxi_nl	whether to use tanhxi_nl descriptor
of_ml_tanh_pnl	whether to use tanh_pnl descriptor
of_ml_tanh_qnl	whether to use tanh_qnl descriptor
of_ml_tanhp_nl	whether to use tanhp_nl descriptor
of_ml_tanhq_nl	whether to use tanhq_nl descriptor

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◆ localTest()

void elecstate::ML_EXX::localTest	(	const double const	pprho,
		const ModulePW::PW_Basis *	pw_rho
	)

For test.

Parameters

prho	charge density
pw_rho	PW_Basis

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◆ ml_potential()

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

Get the potential of ML KEDF, and add it into rpotential.

Parameters

prho	charge density
pw_rho	PW_Basis
rpotential	rpotential => rpotential + V_{ML}

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◆ set_para()

void elecstate::ML_EXX::set_para	(	const Input_para &	inp,
		const UnitCell *	ucell_in,
		const ModulePW::PW_Basis *	rho_basis_in
	)

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Member Data Documentation

◆ ml_exx_energy

double elecstate::ML_EXX::ml_exx_energy = 0.0

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

/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/pot_ml_exx.h
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/pot_ml_exx.cpp
/home/runner/work/abacus-develop/abacus-develop/source/source_estate/module_pot/pot_ml_exx_label.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ML_EXX()

◆ ~ML_EXX()

Member Function Documentation

◆ generateTrainData()

◆ init_data()

◆ localTest()

◆ ml_potential()

◆ set_para()

Member Data Documentation

◆ ml_exx_energy