ModuleIO::Write_MLKEDF_Descriptors Class Reference

#include <write_mlkedf_descriptors.h>

Collaboration diagram for ModuleIO::Write_MLKEDF_Descriptors:

Public Member Functions
	Write_MLKEDF_Descriptors ()
	~Write_MLKEDF_Descriptors ()
void	generateTrainData_KS (const std::string &out_dir, psi::Psi< std::complex< double > > *psi, elecstate::ElecState *pelec, ModulePW::PW_Basis_K *pw_psi, ModulePW::PW_Basis *pw_rho, UnitCell &ucell, const double *veff)
void	generateTrainData_KS (const std::string &out_dir, psi::Psi< std::complex< float > > *psi, elecstate::ElecState *pelec, ModulePW::PW_Basis_K *pw_psi, ModulePW::PW_Basis *pw_rho, UnitCell &ucell, const double *veff)
void	generate_descriptor (const std::string &out_dir, const double *const *prho, ModulePW::PW_Basis *pw_rho, std::vector< std::vector< double > > &nablaRho)
std::string	file_name (const std::string &out_dir, std::string parameter, const int kernel_type, const double kernel_scaling)

Public Attributes
Cal_MLKEDF_Descriptors *	cal_tool = nullptr

Constructor & Destructor Documentation

Write_MLKEDF_Descriptors()

ModuleIO::Write_MLKEDF_Descriptors::Write_MLKEDF_Descriptors ( )

inline

~Write_MLKEDF_Descriptors()

ModuleIO::Write_MLKEDF_Descriptors::~Write_MLKEDF_Descriptors ( )

inline

Member Function Documentation

file_name()

std::string ModuleIO::Write_MLKEDF_Descriptors::file_name	(	const std::string &	out_dir,
		std::string	parameter,
		const int	kernel_type,
		const double	kernel_scaling
	)

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generate_descriptor()

void ModuleIO::Write_MLKEDF_Descriptors::generate_descriptor	(	const std::string &	out_dir,
		const double *const *	prho,
		ModulePW::PW_Basis *	pw_rho,
		std::vector< std::vector< double > > &	nablaRho
	)

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generateTrainData_KS() [1/2]

void ModuleIO::Write_MLKEDF_Descriptors::generateTrainData_KS	(	const std::string &	out_dir,
		psi::Psi< std::complex< double > > *	psi,
		elecstate::ElecState *	pelec,
		ModulePW::PW_Basis_K *	pw_psi,
		ModulePW::PW_Basis *	pw_rho,
		UnitCell &	ucell,
		const double *	veff
	)

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generateTrainData_KS() [2/2]

void ModuleIO::Write_MLKEDF_Descriptors::generateTrainData_KS ( const std::string &  out_dir, psi::Psi< std::complex< float > > *  psi, elecstate::ElecState *  pelec, ModulePW::PW_Basis_K *  pw_psi, ModulePW::PW_Basis *  pw_rho, UnitCell &  ucell, const double *  veff  )

inline

Member Data Documentation

cal_tool

Cal_MLKEDF_Descriptors* ModuleIO::Write_MLKEDF_Descriptors::cal_tool = 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_io/write_mlkedf_descriptors.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/write_mlkedf_descriptors.cpp