Train_KEDF Class Reference

#include <train_kedf.h>

Collaboration diagram for Train_KEDF:

Public Member Functions
	Train_KEDF ()
	~Train_KEDF ()
void	train ()
void	potTest ()
void	setUpFFT ()
void	set_device ()
void	init_input_index ()
void	init ()
torch::Tensor	lossFunction (torch::Tensor enhancement, torch::Tensor target, torch::Tensor coef=torch::ones(1))
torch::Tensor	lossFunction_new (torch::Tensor enhancement, torch::Tensor target, torch::Tensor weight, torch::Tensor coef=torch::ones(1))

Public Attributes
std::shared_ptr< NN_OFImpl >	nn
Input	input
Grid	grid_train
Grid	grid_vali
Kernel *	kernel_train = nullptr
Kernel *	kernel_vali = nullptr
PauliPotential	potential
Data	data_train
double *	train_volume = nullptr
Data	data_vali
double *	vali_volume = nullptr
torch::Device	device = torch::Device(torch::kCUDA)
int	ninput = 0
std::vector< std::string >	descriptor_type = {}
std::vector< int >	kernel_index = {}
torch::Tensor	feg_inpt
torch::Tensor	feg_predict
torch::Tensor	feg_dFdgamma
double	feg3_correct = 0.541324854612918
const double	cTF
const double	pqcoef = 1.0 / (4.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0))

Constructor & Destructor Documentation

Train_KEDF()

Train_KEDF::Train_KEDF ( )

inline

~Train_KEDF()

Train_KEDF::~Train_KEDF

(

)

Member Function Documentation

init()

void Train_KEDF::init

(

)

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init_input_index()

void Train_KEDF::init_input_index

(

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lossFunction()

torch::Tensor Train_KEDF::lossFunction	(	torch::Tensor	enhancement,
		torch::Tensor	target,
		torch::Tensor	coef = torch::ones(1)
	)

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lossFunction_new()

torch::Tensor Train_KEDF::lossFunction_new	(	torch::Tensor	enhancement,
		torch::Tensor	target,
		torch::Tensor	weight,
		torch::Tensor	coef = torch::ones(1)
	)

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potTest()

void Train_KEDF::potTest

(

)

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set_device()

void Train_KEDF::set_device

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setUpFFT()

void Train_KEDF::setUpFFT

(

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train()

void Train_KEDF::train

(

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Member Data Documentation

cTF

const double Train_KEDF::cTF

Initial value:

= 3.0 / 10.0 * std::pow(3 * std::pow(M_PI, 2.0), 2.0 / 3.0)
          * 2

data_train

Data Train_KEDF::data_train

data_vali

Data Train_KEDF::data_vali

descriptor_type

std::vector<std::string> Train_KEDF::descriptor_type = {}

device

torch::Device Train_KEDF::device = torch::Device(torch::kCUDA)

feg3_correct

double Train_KEDF::feg3_correct = 0.541324854612918

feg_dFdgamma

torch::Tensor Train_KEDF::feg_dFdgamma

feg_inpt

torch::Tensor Train_KEDF::feg_inpt

feg_predict

torch::Tensor Train_KEDF::feg_predict

grid_train

Grid Train_KEDF::grid_train

grid_vali

Grid Train_KEDF::grid_vali

input

Input Train_KEDF::input

kernel_index

std::vector<int> Train_KEDF::kernel_index = {}

kernel_train

Kernel* Train_KEDF::kernel_train = nullptr

kernel_vali

Kernel* Train_KEDF::kernel_vali = nullptr

ninput

int Train_KEDF::ninput = 0

nn

std::shared_ptr<NN_OFImpl> Train_KEDF::nn

potential

PauliPotential Train_KEDF::potential

pqcoef

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

train_volume

double* Train_KEDF::train_volume = nullptr

vali_volume

double* Train_KEDF::vali_volume = nullptr

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