mpqc.Init

Documentation

Supports initialization of MPQC. Provides initialization of various runtime components (MADNESS, TiledArray, etc.), parsing command-line options, and miscellaneous execution environment-related functionality.

Classes
class	mpqc::MPQCInit
	This helper singleton class simplifies initialization of MPQC. More...
class	mpqc::ExEnv
	Describes the execution environment of the program. More...
class	mpqc::GetLongOpt
	Parse command line options. More...

Namespaces
	mpqc::utility

Functions
void	mpqc::initialize (int &argc, char **argv, madness::World &top_world, std::shared_ptr< GetLongOpt > opt=std::shared_ptr< GetLongOpt >())
	Static MPQC initializer. Must be called from the main thread of every process in the default MADWorld World before doing any MPQC-specific computation (e.g. before creating mpqc::MPQC objects). More...
void	mpqc::initialize (int &argc, char **argv, std::shared_ptr< GetLongOpt > opt=std::shared_ptr< GetLongOpt >())
	The version of initialize that initializes MADNESS and TiledArray and uses MPI_COMM_WORLD as the context. More...
void	mpqc::finalize ()
	Finalize MPQC. More...
void	mpqc::initialize_fpe ()
	Initializes the floating point exceptions. More...
std::tuple< std::shared_ptr< mpqc::KeyVal >, KeyVal::InputFormat >	mpqc::make_keyval (madness::World &world, const std::string &filename)
	Constructs a KeyVal object on every rank of world by reading file filename on rank 0. More...
std::string	mpqc::to_string (MPQCInit::InputFormat f)
std::shared_ptr< GetLongOpt >	mpqc::make_options ()
	Creates a default options parser object for an MPQC executable. More...
std::tuple< std::string, std::optional< std::string > >	mpqc::process_options (madness::World &world, const std::shared_ptr< GetLongOpt > &options)
	Processes command-line options parsed by the options parser. More...

Function Documentation

finalize()

void mpqc::finalize

(

)

Finalize MPQC.

initialize() [1/2]

void mpqc::initialize	(	int &	argc,
		char **	argv,
		madness::World &	top_world,
		std::shared_ptr< GetLongOpt >	opt = std::shared_ptr< GetLongOpt >()
	)

Static MPQC initializer. Must be called from the main thread of every process in the default MADWorld World before doing any MPQC-specific computation (e.g. before creating mpqc::MPQC objects).

TA::initialize() must have been called before this.

Exceptions

mpqc::ProgrammingError	if the MADWorld runtime is not initialized.
mpqc::ProgrammingError	if already been called and mpqc::finalize() has not been called since the previous call to mpqc::initialize()

Note

The initialize()/finalize() sequence can occur more than once.

Parameters

	[in/out]	argc the argument count
	[in/out]	argv the sequence of argument strings
[in]	world	the top World object in which MPQC will execute (MPQCTask objects will live in subworlds of this)
	[in/out]	opt command-line options parser, if non-null additional MPQC-specific options will be enrolled

initialize() [2/2]

void mpqc::initialize	(	int &	argc,
		char **	argv,
		std::shared_ptr< GetLongOpt >	opt = std::shared_ptr< GetLongOpt >()
	)

The version of initialize that initializes MADNESS and TiledArray and uses MPI_COMM_WORLD as the context.

TA::initialize() must not have been called before this.

Note

The initialize()/finalize() sequence can only occur once.

Parameters

[in/out]	argc the argument count
[in/out]	argv the sequence of argument strings
[in/out]	opt command-line options parser, if non-null additional MPQC-specific options will be enrolled

initialize_fpe()

void mpqc::initialize_fpe

(

)

Initializes the floating point exceptions.

Enables (if available) FE_DIVBYZERO, FE_INVALID, and FE_OVERFLOW; FE_UNDERFLOW and FE_INEXACT are disabled (if available).

Warning

This should be called from the main thread before any threads have been created (i.e. before madness::initialize()), so that all threads inherit the same floating point environment.

make_keyval()

std::tuple< std::shared_ptr< mpqc::KeyVal >, KeyVal::InputFormat > mpqc::make_keyval	(	madness::World &	world,
		const std::string &	filename
	)

Constructs a KeyVal object on every rank of world by reading file filename on rank 0.

Will try every known file format from which KeyVal can be constructed (see KeyVal::InputFormat ).

Note

This is a collective operation.

Parameters

[in]	world	the World object
[in]	filename	the file name

Returns

a tuple consisting of a pointer to the KeyVal object and the input format identifier

make_options()

std::shared_ptr< GetLongOpt > mpqc::make_options

(

)

Creates a default options parser object for an MPQC executable.

Creates a new options parser object and enrolls standard MPQC options:

option	accept value?	description
-i	mandatory	The name of the input file. MPQC will attempt to parse the given input file using the JSON, XML, and INFO formats (in that order). If -i is not given, and no options with omitted optional values are used (e.g., -D), the last command-line argument that does not specify an option will be assumed to give the input file name.
-o	mandatory	The name of the output file. The default is to send output to the console.
-p	mandatory	The prefix for all relative file paths in the input file
-W	mandatory	the working directory in which to compute
-D	optional	unless "debugger" keyword is given in input KeyVal, create a debugger at start, with the optional argument as its JSON KeyVal input
-v	no	print the version number and exit
-w	no	print the warranty and exit
-L	no	print the license and exit
-k	no	print all registered (KeyVal-constructible) DescribedClass classes
-h	no	print the usage info and exit
-d	no	start the program and attach a debugger
-t	no	throw if a deprecated keyword is read
-meminfo	no	enable MADWorld's print_meminfo memory profiler

Returns

a smart pointer to the newly created options parser object (see mpqc::GetLongOpt )

process_options()

std::tuple< std::string, std::optional< std::string > > mpqc::process_options	(	madness::World &	world,
		const std::shared_ptr< GetLongOpt > &	options
	)

Processes command-line options parsed by the options parser.

Parameters

	world	the World object
[in]	options	the options parser object whose parse method has already been called.

Returns

the {input,output} file name tuple. If output is not given, the output was not specified. The output file name will be empty if this rank is not to produce any output.

Exceptions

utility::no_input_given	if any of these options are given: -h, -v, -w, -L, or -k
std::invalid_argument	if input file name is not given

to_string()

std::string mpqc::to_string ( MPQCInit::InputFormat  f )

inline