librpa Namespace Reference

LibRPA

Classes | Typedefs | Functions

librpa Namespace Reference

Main namespace for LibRPA C++ API. More...

Classes
struct	FileReaderOptions
	Options controlling dataset input from LibRPA files. More...
struct	G0W0QpeResult
	G0W0 correlation self-energies and quasiparticle energies. More...
struct	G0W0SpectralFunctionResult
	G0W0 spectral functions and continued correlation self-energies. More...
class	Handler
	Main handler class for LibRPA computations. More...
class	Options
	C++ wrapper for runtime options. More...

Typedefs
typedef LibrpaParallelRouting	ParallelRouting
	Parallel routing strategy (C++ alias).
typedef LibrpaTimeFreqGrid	TimeFreqGrid
	Time/frequency grid type (C++ alias)
typedef LibrpaSwitch	Switch
	Boolean switch type (C++ alias)
typedef LibrpaKind	Kind
	DFT code kind type (C++ alias, reserved)
typedef LibrpaVerbose	Verbose
	Verbosity level type (C++ alias)

Functions
std::shared_ptr< librpa_int::Dataset >	read_dataset_from_files (MPI_Comm comm, const FileReaderOptions &opts)
	Read a LibRPA dataset from files.
const char *	get_build_info (void)
	Get build information string.
int	get_major_version (void)
	Get major version number.
int	get_minor_version (void)
	Get minor version number.
int	get_patch_version (void)
	Get patch version number.
void	init_global (Switch switch_redirect_stdout=LIBRPA_SWITCH_OFF, const char *redirect_path="stdout", Switch switch_process_output=LIBRPA_SWITCH_ON)
	Initialize the global LibRPA environment.
void	set_output_level (Verbose output_level)
	Set the global LibRPA stdout verbosity.
Verbose	get_output_level (void)
	Get the global LibRPA stdout verbosity.
void	finalize_global (void)
	Finalize the global LibRPA environment.
void	test (void)
	Run internal self-tests.
void	print_profile (void)
	Print profiling information.

Detailed Description

Main namespace for LibRPA C++ API.

Typedef Documentation

◆ ParallelRouting

typedef LibrpaParallelRouting librpa::ParallelRouting

Parallel routing strategy (C++ alias).

See also

LibrpaParallelRouting

Function Documentation

◆ finalize_global()

void librpa::finalize_global

(

void

)

Finalize the global LibRPA environment.

Must be called after all LibRPA operations are complete.

See also

librpa_finalize_global

◆ get_build_info()

const char * librpa::get_build_info

(

void

)

Get build information string.

Returns

C-string containing build information.

See also

librpa_get_build_info

◆ get_major_version()

int librpa::get_major_version

(

void

)

Get major version number.

Returns

Major version (X in X.Y.Z).

See also

librpa_get_major_version

◆ get_minor_version()

int librpa::get_minor_version

(

void

)

Get minor version number.

Returns

Minor version (Y in X.Y.Z).

See also

librpa_get_minor_version

◆ get_output_level()

Verbose librpa::get_output_level

(

void

)

Get the global LibRPA stdout verbosity.

Returns

Current verbosity level.

See also

librpa_get_output_level

◆ get_patch_version()

int librpa::get_patch_version

(

void

)

Get patch version number.

Returns

Patch version (Z in X.Y.Z).

See also

librpa_get_patch_version

◆ init_global()

void librpa::init_global	(	Switch	switch_redirect_stdout = LIBRPA_SWITCH_OFF,
		const char *	redirect_path = "stdout",
		Switch	switch_process_output = LIBRPA_SWITCH_ON )

Initialize the global LibRPA environment.

Must be called after MPI_Init() and before any other LibRPA functions.

Parameters

[in]	switch_redirect_stdout	If true, redirect stdout to a file.
[in]	redirect_path	Path for redirected output (default: "stdout").
[in]	switch_process_output	If true, enable per-process output (default: true).

See also

librpa_init_global

◆ print_profile()

void librpa::print_profile

(

void

)

Print profiling information.

See also

librpa_print_profile

◆ read_dataset_from_files()

std::shared_ptr< librpa_int::Dataset > librpa::read_dataset_from_files	(	MPI_Comm	comm,
		const FileReaderOptions &	opts )

Read a LibRPA dataset from files.

Parameters

[in]	comm	MPI communicator used to initialize the dataset.
[in]	opts	File reader options.

Returns

Shared pointer to the populated LibRPA dataset.

Initialize MPI and LibRPA before calling. Input is replicated on each rank, as in the original LibBSE loader. With read_band_data=false, SCF data is copied to the band data. Release the dataset before global finalization.

librpa::FileReaderOptions input;

input.input_dir = "dataset";

input.fn_eigocc_scf = "band_out_custom"; // optional filename

auto dataset = librpa::read_dataset_from_files(MPI_COMM_WORLD, input);

// Use dataset in LibBSE.

dataset.reset();

librpa::read_dataset_from_files

std::shared_ptr< librpa_int::Dataset > read_dataset_from_files(MPI_Comm comm, const FileReaderOptions &opts)

Read a LibRPA dataset from files.

librpa::FileReaderOptions

Options controlling dataset input from LibRPA files.

Definition file_reader.hpp:29

librpa::FileReaderOptions::input_dir

std::string input_dir

Directory containing LibRPA input files.

Definition file_reader.hpp:30

◆ set_output_level()

void librpa::set_output_level

(

Verbose

output_level

)

Set the global LibRPA stdout verbosity.

Parameters

[in]

output_level

Verbosity level.

See also

librpa_set_output_level

◆ test()

void librpa::test

(

void

)

Run internal self-tests.

See also

librpa_test

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