ModuleIO::ReadInput Class Reference

#include <read_input.h>

Collaboration diagram for ModuleIO::ReadInput:

Public Member Functions
	ReadInput (const int &rank)
	~ReadInput ()
void	clear ()
	clear all input items
void	read_parameters (Parameter &param, const std::string &filename_in)
	read in parameters from input file
void	create_directory (const Parameter &param)
	Create a directory for output files.
void	write_parameters (const Parameter &param, const std::string &filename_out)
	write out parameters to output file

Public Attributes
bool	check_ntype_flag = true
	check ntype from STRU file

Static Public Attributes
static bool	check_mode = false

Private Member Functions
void	read_txt_input (Parameter &param, const std::string &filename)
	read INPUT file of txt format
void	write_txt_input (const Parameter &param, const std::string &filename)
	write INPUT file of txt format
int	current_md_step (const std::string &file_dir)
	determine the md step in restart case
void	check_ntype (const std::string &fn, int &param_ntype)
	count_nype from STRU file
void	add_item (const Input_Item &item)
	add item to input list
void	set_global_dir (const Input_para &inp, System_para &sys)
	set System_para according to input parameters INPUT and STRU need to refer to each other in ABACUS, so it is necessary to obtain the file paths related to all inputs
void	set_globalv (const Input_para &inp, System_para &sys)
void	item_system ()
void	item_elec_stru ()
void	item_lcao ()
void	item_relax ()
void	item_md ()
void	item_ofdft ()
void	item_sdft ()
void	item_deepks ()
void	item_rt_tddft ()
void	item_lr_tddft ()
void	item_output ()
void	item_postprocess ()
void	item_model ()
void	item_exx ()
void	item_dftu ()
void	item_others ()

Private Attributes
int	rank = 0
	rank of MPI
std::vector< std::pair< std::string, Input_Item > >	input_lists
std::vector< Input_Item * >	readvalue_items
std::vector< std::function< void(Parameter &)> >	bcastfuncs

Constructor & Destructor Documentation

ReadInput()

ModuleIO::ReadInput::ReadInput

(

const int &

rank

)

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~ReadInput()

ModuleIO::ReadInput::~ReadInput ( )

inline

Member Function Documentation

add_item()

void ModuleIO::ReadInput::add_item ( const Input_Item &  item )

private

add item to input list

Parameters

item	input_item

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check_ntype()

void ModuleIO::ReadInput::check_ntype ( const std::string &  fn, int &  param_ntype  )

private

count_nype from STRU file

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clear()

void ModuleIO::ReadInput::clear ( )

inline

clear all input items

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create_directory()

void ModuleIO::ReadInput::create_directory

(

const Parameter &

param

)

Create a directory for output files.

Parameters

param

parameters of ABACUS

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current_md_step()

int ModuleIO::ReadInput::current_md_step ( const std::string &  file_dir )

private

determine the md step in restart case

Parameters

file_dir

directory of Restart_md.dat

Returns

md step

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item_deepks()

void ModuleIO::ReadInput::item_deepks ( )

private

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item_dftu()

void ModuleIO::ReadInput::item_dftu ( )

private

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item_elec_stru()

void ModuleIO::ReadInput::item_elec_stru ( )

private

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item_exx()

void ModuleIO::ReadInput::item_exx ( )

private

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item_lcao()

void ModuleIO::ReadInput::item_lcao ( )

private

item_lr_tddft()

void ModuleIO::ReadInput::item_lr_tddft ( )

private

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item_md()

void ModuleIO::ReadInput::item_md ( )

private

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item_model()

void ModuleIO::ReadInput::item_model ( )

private

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item_ofdft()

void ModuleIO::ReadInput::item_ofdft ( )

private

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item_others()

void ModuleIO::ReadInput::item_others ( )

private

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item_output()

void ModuleIO::ReadInput::item_output ( )

private

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item_postprocess()

void ModuleIO::ReadInput::item_postprocess ( )

private

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item_relax()

void ModuleIO::ReadInput::item_relax ( )

private

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item_rt_tddft()

void ModuleIO::ReadInput::item_rt_tddft ( )

private

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item_sdft()

void ModuleIO::ReadInput::item_sdft ( )

private

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item_system()

void ModuleIO::ReadInput::item_system ( )

private

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read_parameters()

void ModuleIO::ReadInput::read_parameters	(	Parameter &	param,
		const std::string &	filename_in
	)

read in parameters from input file

Parameters

param	parameters of ABACUS
filename_in	read INPUT file name

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read_txt_input()

void ModuleIO::ReadInput::read_txt_input ( Parameter &  param, const std::string &  filename  )

private

read INPUT file of txt format

Parameters

param	parameters of ABACUS
filename	INPUT

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set_global_dir()

void ModuleIO::ReadInput::set_global_dir ( const Input_para &  inp, System_para &  sys  )

private

set System_para according to input parameters INPUT and STRU need to refer to each other in ABACUS, so it is necessary to obtain the file paths related to all inputs

Note

Here para.inp has not been synchronized of all ranks. Only para.inp in rank 0 is right. So we need to broadcast the results to all ranks.

caculate the global output directory

get the global output directory

get the global output directory

get the global output directory

get the global ML KEDF descriptor directory

get the global directory for DeePKS labels during electronic steps

get the global readin directory

get the stru file for md restart case

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set_globalv()

void ModuleIO::ReadInput::set_globalv ( const Input_para &  inp, System_para &  sys  )

private

Note

Here para.inp has been synchronized of all ranks. All para.inp have the same value.

caculate the gamma_only_pw and gamma_only_local

set deepks_setorb

set the noncolin and lspinorb from nspin

set ncx,ncy,ncz

set ks_run

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write_parameters()

void ModuleIO::ReadInput::write_parameters	(	const Parameter &	param,
		const std::string &	filename_out
	)

write out parameters to output file

Parameters

param	parameters of ABACUS
filename_out	write output file name

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write_txt_input()

void ModuleIO::ReadInput::write_txt_input ( const Parameter &  param, const std::string &  filename  )

private

write INPUT file of txt format

Parameters

param	parameters of ABACUS
filename	output file name

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Member Data Documentation

bcastfuncs

std::vector<std::function<void(Parameter&)> > ModuleIO::ReadInput::bcastfuncs

private

check_mode

bool ModuleIO::ReadInput::check_mode = false

static

check_ntype_flag

bool ModuleIO::ReadInput::check_ntype_flag = true

check ntype from STRU file

input_lists

std::vector<std::pair<std::string, Input_Item> > ModuleIO::ReadInput::input_lists

private

rank

int ModuleIO::ReadInput::rank = 0

private

rank of MPI

readvalue_items

std::vector<Input_Item*> ModuleIO::ReadInput::readvalue_items

private

---

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

• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_deepks.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_elec_stru.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_exx_dftu.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_md.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_model.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_ofdft.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_other.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_output.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_postprocess.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_relax.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_sdft.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_system.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_input_item_tddft.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/read_set_globalv.cpp
• /home/runner/work/abacus-develop/abacus-develop/source/source_io/test/parse_args_test.cpp