Classes
struct	boys_data
	A collection of data for testing the Boys function. More...

struct	boys_data_entry
	An single entry for a Boys function test. More...

struct	callback_helper
	Helps with calling callbacks with the given number of centers. More...

struct	callback_helper< 4 >

struct	gaussian_shell
	A shell of cartesian gaussian functions (double precision) More...

struct	gaussian_shell_str
	A shell of cartesian gaussian functions (strings) More...

struct	gaussian_single_str
	A single cartesian gaussian function. More...

struct	integral_data
	Contents of a data file for contracted integrals. More...

struct	integral_data_entry
	Data for a single contracted integral. More...

struct	integral_single_data
	Contents of a data file for a single cartesian integral. More...

struct	integral_single_data_entry
	Data for a single cartesian integral. More...

Functions
bool	cmdline_has_arg (const std::vector< std::string > &cmdline, const std::string &arg)
	Check to see if the given command line has an argument. More...

bool	cmdline_get_switch (std::vector< std::string > &cmdline, const std::string &arg)
	See if the command line has a switch. More...

std::string	cmdline_get_arg_str (std::vector< std::string > &cmdline, const std::string &arg)
	Obtain the value of an argument from the command line as a string. More...

std::string	cmdline_get_arg_str (std::vector< std::string > &cmdline, const std::string &arg, const std::string &def)
	Obtain the value of an argument from the command line as a string, with a default. More...

long	cmdline_get_arg_long (std::vector< std::string > &cmdline, const std::string &arg)
	Obtain the value of an argument from the command line as a long integer. More...

long	cmdline_get_arg_long (std::vector< std::string > &cmdline, const std::string &arg, long def)
	Obtain the value of an argument from the command line as a long integer, with a default. More...

std::vector< std::string >	convert_cmdline (int argc, char **argv)
	Convert the command line passed to a program into a vector of strings. More...

std::vector< gaussian_shell >	read_construct_basis (const std::string &xyzfile, const std::string &basfile)
	Creates a basis from an XYZ file and a basis set file. More...

template<int N, typename Func >
long	integral_test_reference (const std::string &ref_filepath, Func cb)
	Tests a reference file for consistency. More...

void	integral4_create_reference (const std::string &xyz_filepath, const std::string &basis_filepath, const std::string &output_filepath, const std::string &header, const std::vector< std::vector< int >> &amlist, cb_integral4_exact cb)
	Creates a file with exact double reference values of contracted integrals. More...

template long	integral_test_reference< 4, cb_integral4_exact > (const std::string &, cb_integral4_exact)

double	read_hexdouble (std::istream &fs)
	Reads a double precision number from an ASCII file. More...

void	write_hexdouble (double d, std::ostream &fs)
	Writes a double precision number as a hexfloat to an ASCII file. More...

void	reffile_write_basis (const std::vector< gaussian_shell > &shells, std::ostream &fs)
	Write basis information to a file. More...

std::vector< gaussian_shell >	reffile_read_basis (std::istream &fs)
	Reads basis information from a reference file. More...

int	boys_max_m (const boys_data &data)
	Finds the maximum value of `m` in a Boys test data structure. More...

boys_data	boys_read_file (const std::string &filepath, bool is_input)
	Read a file with reference data for the Boys function. More...

void	boys_write_file (const std::string &filepath, const boys_data &data)
	Write a file with reference data for the Boys function. More...

long	boys_verify_test_main (const std::string &filepath, const std::string &floattype, int extra_m, slong working_prec)
	Run a test of the Boys function. More...

void	boys_create_test (const std::string &input_filepath, const std::string &output_filepath, slong working_prec, long ndigits, const std::string &header)
	Create a test file for the Boys function from a given input file. More...

void	print_results (unsigned long nfailed, unsigned long ntests)
	Print the results of a test. More...

int	amchar_to_int (char am)
	Convert a character representing an angular momentum to an integer. More...

int	element_to_z (const std::string &element)
	Convert a string representing an element to its atomic Z number. More...

std::string	str_tolower (const std::string &s)
	Converts a string to lower case, returning a copy. More...

std::string	trim (const std::string &s)
	Trims spaces and tabs from both ends of a string, returning a copy. More...

std::vector< std::string >	split (const std::string &s, char sep=' ')
	Splits a string into components. More...

bool	file_skip (std::istream &fs, char commentchar)
	Advances the stream past any comment and blank lines. More...

static size_t	nintegrals (const integral_data_entry &ent)
	The number of integrals computed in an entry. More...

template<int N>
void	integral_create_test (const std::string &input_filepath, const std::string &output_filepath, slong working_prec, long ndigits, const std::string &header, typename callback_helper< N >::cb_str_type cb)
	Creates a test of contracted integrals. More...

template<int N>
long	integral_verify_test (const std::string &filepath, slong working_prec, typename callback_helper< N >::cb_str_type cb)
	Runs a test of single cartesian integrals. More...

template<int N>
long	integral_verify_test_exact (const std::string &filepath, typename callback_helper< N >::cb_exact_type cb, typename callback_helper< N >::cb_type cb_arb)
	Test contracted integrals in exact double precision. More...

template void	integral_create_test< 4 > (const std::string &, const std::string &, slong, long, const std::string &, callback_helper< 4 >::cb_str_type)

template long	integral_verify_test< 4 > (const std::string &, slong, callback_helper< 4 >::cb_str_type)

template long	integral_verify_test_exact< 4 > (const std::string &, callback_helper< 4 >::cb_exact_type, callback_helper< 4 >::cb_type)

template<int N>
void	integral_single_create_test (const std::string &input_filepath, const std::string &output_filepath, slong working_prec, long ndigits, const std::string &header, typename callback_helper< N >::cb_single_str_type cb)
	Creates a test of single cartesian integrals. More...

template void	integral_single_create_test< 4 > (const std::string &, const std::string &, slong, long, const std::string &, callback_helper< 4 >::cb_single_str_type)

template<int N>
long	integral_single_verify_test (const std::string &filepath, slong working_prec, typename callback_helper< N >::cb_single_str_type cb)
	Runs a test of single cartesian integrals using interval math. More...

template long	integral_single_verify_test< 4 > (const std::string &, slong, callback_helper< 4 >::cb_single_str_type)

template<int N>
long	integral_single_verify_test_exact (const std::string &filepath, typename callback_helper< N >::cb_single_exact_type cb, typename callback_helper< N >::cb_single_type cb_arb)
	Test single cartesian integrals in exact double precision. More...

template long	integral_single_verify_test_exact< 4 > (const std::string &, callback_helper< 4 >::cb_single_exact_type, callback_helper< 4 >::cb_single_type)

integral_single_data	testfile_read_integral_single (const std::string &filepath, int n, bool is_input)
	Read generic single integral test data from a file. More...

void	testfile_write_integral_single (const std::string &filepath, const integral_single_data &data)
	Write generic single integral test data to a file. More...

integral_data	testfile_read_integral (const std::string &filepath, int n, bool is_input)
	Read generic contracted integral test data from a file. More...

void	testfile_write_integral (const std::string &filepath, const integral_data &data)
	Write generic contracted integral test data to a file. More...

Variables
static const std::streamsize	max_length = std::numeric_limits<std::streamsize>::max()
	Maximum length of a line. More...

Detailed Description

The main namespace for MIRP in C++

Function Documentation

◆ amchar_to_int()

int mirp::amchar_to_int ( char am )

Convert a character representing an angular momentum to an integer.

Converts s,p,d,f,... to 0,1,2,3,...

The character is case insensitive

Exceptions

std::runtime_error if the character cannot be converted to an integer

◆ boys_create_test()

void mirp::boys_create_test	(	const std::string &	input_filepath,
		const std::string &	output_filepath,
		slong	working_prec,
		long	ndigits,
		const std::string &	header
	)

Create a test file for the Boys function from a given input file.

Any existing output file (given by output_filepath) will be overwritten.

Exceptions

std::runtime_error	if there is a problem opening the file or there there is a problem reading or writing the data
std::runtime_error	if the working precision is not sufficient for the specified number of digits

Parameters

[in]	input_filepath	Path to the input file
[in]	output_filepath	File to write the computed data to
[in]	working_prec	Internal working precision to use
[in]	ndigits	Number of decimal digits to compute
[in]	header	Any descriptive header data (will be appended to the existing header in the input file)

◆ boys_max_m()

int mirp::boys_max_m ( const boys_data & data )

Finds the maximum value of m in a Boys test data structure.

◆ boys_read_file()

boys_data mirp::boys_read_file	(	const std::string &	filepath,
		bool	is_input
	)

Read a file with reference data for the Boys function.

This reads in m and t entries for the Boys function, as well as a descriptive header.

If is_input is true, then then ndigits and the reference entries are also read.

Exceptions

std::runtime_error if the file does not exist or there there is a problem reading/parsing the file

Parameters

[in]	filepath	Path to the file to read
[in]	is_input	Set to true when reading an input file

Returns: The data in the file

◆ boys_verify_test_main()

long mirp::boys_verify_test_main	(	const std::string &	filepath,
		const std::string &	floattype,
		int	extra_m,
		slong	working_prec
	)

Run a test of the Boys function.

Parameters

[in]	filepath	Path to the file to test
[in]	floattype	Type of floating point to test ("double", for example)
[in]	extra_m	Additional `m` entries (used to test recurrence relations)
[in]	working_prec	Internal working precision to use

Returns: The number of tests that have failed

◆ boys_write_file()

void mirp::boys_write_file	(	const std::string &	filepath,
		const boys_data &	data
	)

Write a file with reference data for the Boys function.

This writes reference data files only. It can not be used to write input files.

Any existing file will be overrwitten

Exceptions

std::runtime_error if there is a problem opening the file or there there is a problem writing the data

Parameters

[in]	filepath	Path to the file to write to
[in]	data	The data to write to the file

◆ cmdline_get_arg_long() [1/2]

long mirp::cmdline_get_arg_long	(	std::vector< std::string > &	cmdline,
		const std::string &	arg
	)

Obtain the value of an argument from the command line as a long integer.

Note: After obtaining the argument, the key and value are removed from cmdline

Exceptions

std::runtime_error if the argument key or the value is not found

Parameters

[in]	cmdline	The command line to use (should be converted already)
[in]	arg	The argument key to look up

Returns: The value of the argument given on the command line

◆ cmdline_get_arg_long() [2/2]

long mirp::cmdline_get_arg_long	(	std::vector< std::string > &	cmdline,
		const std::string &	arg,
		long	def
	)

Obtain the value of an argument from the command line as a long integer, with a default.

If the argument key is not given on the command line, the default parameter def is returned instead.

Note: After obtaining the argument, the key and value are removed from cmdline

Parameters

[in]	cmdline	The command line to use (should be converted already)
[in]	arg	The argument key to look up
[in]	def	A default value of the argument to use if `arg` is not given on the command line

Returns: The value of the argument given on the command line, or the value of def

◆ cmdline_get_arg_str() [1/2]

std::string mirp::cmdline_get_arg_str	(	std::vector< std::string > &	cmdline,
		const std::string &	arg
	)

Obtain the value of an argument from the command line as a string.

Note: After obtaining the argument, the key and value are removed from cmdline

Exceptions

std::runtime_error if the argument key or the value is not found

Parameters

[in]	cmdline	The command line to use (should be converted already)
[in]	arg	The argument key to look up

Returns: The value of the argument given on the command line

◆ cmdline_get_arg_str() [2/2]

std::string mirp::cmdline_get_arg_str	(	std::vector< std::string > &	cmdline,
		const std::string &	arg,
		const std::string &	def
	)

Obtain the value of an argument from the command line as a string, with a default.

If the argument key is not given on the command line, the default parameter def is returned instead.

Note: After obtaining the argument, the key and value are removed from cmdline

Parameters

[in]	cmdline	The command line to use (should be converted already)
[in]	arg	The argument key to look up
[in]	def	A default value of the argument to use if `arg` is not given on the command line

Returns: The value of the argument given on the command line, or the value of def

◆ cmdline_get_switch()

bool mirp::cmdline_get_switch	(	std::vector< std::string > &	cmdline,
		const std::string &	arg
	)

See if the command line has a switch.

Note: After seeing if the switch exists, it is removed from cmdline

Parameters

[in]	cmdline	The command line to check (should be converted already)
[in]	arg	The argument to check for

Returns: True if cmdline contains the switch, false otherwise

◆ cmdline_has_arg()

bool mirp::cmdline_has_arg	(	const std::vector< std::string > &	cmdline,
		const std::string &	arg
	)

Check to see if the given command line has an argument.

Parameters

[in]	cmdline	The command line to check (should be converted already)
[in]	arg	The argument to check for

Returns: True if cmdline contains the argument, false otherwise

◆ convert_cmdline()

std::vector< std::string > mirp::convert_cmdline	(	int	argc,
		char **	argv
	)

Convert the command line passed to a program into a vector of strings.

After conversion, the command line is able to be used in the other cmdline_ functions

Parameters

[in]	argc	Number of command line arguments
[in]	argv	The command line arguments

Returns: The command line, split into a vector of strings and lightly processed.

◆ element_to_z()

int mirp::element_to_z ( const std::string & element )

Convert a string representing an element to its atomic Z number.

Converts H to 1, He to 2, etc

The element string is case insensitive

Exceptions

std::runtime_error if the character cannot be converted to an integer

◆ file_skip()

bool mirp::file_skip	(	std::istream &	fs,
		char	commentchar
	)

Advances the stream past any comment and blank lines.

The stream will be advanced past the lines that were read.

If an EOF is encountered, false is returned

Parameters

[in]	fs	The stream to read from
[in]	commentchar	Lines beginning with the character will be skipped

Returns: True if there is additional data in the file, false on EOF

◆ integral4_create_reference()

void mirp::integral4_create_reference	(	const std::string &	xyz_filepath,
		const std::string &	basis_filepath,
		const std::string &	output_filepath,
		const std::string &	header,
		const std::vector< std::vector< int >> &	amlist,
		cb_integral4_exact	cb
	)

Creates a file with exact double reference values of contracted integrals.

Any existing output file (given by output_filepath) will be overwritten.

Exceptions

std::runtime_error if there is a problem opening the file or there there is a problem reading or writing the data

Note: This is being left un-templatized due to the handling of permutational symmetry

Parameters

[in]	xyz_filepath	Path to the XYZ file containing the molecule to use
[in]	basis_filepath	Path to a basis set file to use
[in]	output_filepath	The output file to write the computed integrals to
[in]	header	Header information to add to the file (appended to the input file header)
[in]	amlist	Vector of AM classes to compute. If empty, all will be computed
[in]	cb	Function that computes contracted integrals to exact double precision

◆ integral_create_test()

template<int N>

void mirp::integral_create_test	(	const std::string &	input_filepath,
		const std::string &	output_filepath,
		slong	working_prec,
		long	ndigits,
		const std::string &	header,
		typename callback_helper< N >::cb_str_type	cb
	)

Creates a test of contracted integrals.

Any existing output file (given by output_filepath) will be overwritten.

Exceptions

std::runtime_error	if there is a problem opening the file or there there is a problem reading or writing the data
std::runtime_error	if the working precision is not sufficient for the specified number of digits

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	input_filepath	The input file to use for integral parameters
[in]	output_filepath	The output file to write the computed integrals to
[in]	working_prec	Internal working precision to use
[in]	ndigits	Number of digits to print
[in]	header	Header information to add to the file (appended to the input file header)
[in]	cb	Function that computes contracted integrals

◆ integral_create_test< 4 >()

template void mirp::integral_create_test< 4 >	(	const std::string &	,
		const std::string &	,
		slong	,
		long	,
		const std::string &	,
		callback_helper< 4 >::cb_str_type
	)

◆ integral_single_create_test()

template<int N>

void mirp::integral_single_create_test	(	const std::string &	input_filepath,
		const std::string &	output_filepath,
		slong	working_prec,
		long	ndigits,
		const std::string &	header,
		typename callback_helper< N >::cb_single_str_type	cb
	)

Creates a test of single cartesian integrals.

Any existing output file (given by output_filepath) will be overwritten.

Exceptions

std::runtime_error	if there is a problem opening the file or there there is a problem reading or writing the data
std::runtime_error	if the working precision is not sufficient for the specified number of digits

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	input_filepath	The input file to use for integral parameters
[in]	output_filepath	The output file to write the computed integrals to
[in]	working_prec	Internal working precision to use
[in]	ndigits	Number of digits to print
[in]	header	Header information to add to the file (appended to the input file header)
[in]	cb	Function that computes single cartesian integrals

◆ integral_single_create_test< 4 >()

template void mirp::integral_single_create_test< 4 >	(	const std::string &	,
		const std::string &	,
		slong	,
		long	,
		const std::string &	,
		callback_helper< 4 >::cb_single_str_type
	)

◆ integral_single_verify_test()

template<int N>

long mirp::integral_single_verify_test	(	const std::string &	filepath,
		slong	working_prec,
		typename callback_helper< N >::cb_single_str_type	cb
	)

Runs a test of single cartesian integrals using interval math.

Exceptions

std::runtime_error if there is a problem opening the file or there there is a problem reading or writing the data

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	filepath	Path to the file with the reference data
[in]	working_prec	Internal working precision to use
[in]	cb	Function that computes single cartesian integrals

Returns: Number of failed tests

◆ integral_single_verify_test< 4 >()

template long mirp::integral_single_verify_test< 4 >	(	const std::string &	,
		slong	,
		callback_helper< 4 >::cb_single_str_type
	)

◆ integral_single_verify_test_exact()

template<int N>

long mirp::integral_single_verify_test_exact	(	const std::string &	filepath,
		typename callback_helper< N >::cb_single_exact_type	cb,
		typename callback_helper< N >::cb_single_type	cb_arb
	)

Test single cartesian integrals in exact double precision.

The integrals are tested to be exactly equal to the reference data or to integral computed with very large accuracy.

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	filepath	Path to the file with the reference data
[in]	cb	Function that computes single cartesian integrals in exact double precision
[in]	cb_arb	Function that computes single cartesian integrals using interval arithmetic

Returns: Number of failed tests

◆ integral_single_verify_test_exact< 4 >()

template long mirp::integral_single_verify_test_exact< 4 >	(	const std::string &	,
		callback_helper< 4 >::cb_single_exact_type	,
		callback_helper< 4 >::cb_single_type
	)

◆ integral_test_reference()

template<int N, typename Func >

long mirp::integral_test_reference	(	const std::string &	ref_filepath,
		Func	cb
	)

Tests a reference file for consistency.

Exceptions

std::runtime_error if there is a problem opening the file or there there is a problem reading the data

Parameters

[in]	ref_filepath	Path to the reference file
[in]	cb	Function that computes contracted integrals to exact double precision

Returns: Number of failed tests

◆ integral_test_reference< 4, cb_integral4_exact >()

template long mirp::integral_test_reference< 4, cb_integral4_exact >	(	const std::string &	,
		cb_integral4_exact
	)

◆ integral_verify_test()

template<int N>

long mirp::integral_verify_test	(	const std::string &	filepath,
		slong	working_prec,
		typename callback_helper< N >::cb_str_type	cb
	)

Runs a test of single cartesian integrals.

Exceptions

std::runtime_error if there is a problem opening the file or there there is a problem reading or writing the data

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	filepath	Path to the file with the reference data
[in]	working_prec	Internal working precision to use
[in]	cb	Function that computes contracted integrals

Returns: Number of failed tests

◆ integral_verify_test< 4 >()

template long mirp::integral_verify_test< 4 >	(	const std::string &	,
		slong	,
		callback_helper< 4 >::cb_str_type
	)

◆ integral_verify_test_exact()

template<int N>

long mirp::integral_verify_test_exact	(	const std::string &	filepath,
		typename callback_helper< N >::cb_exact_type	cb,
		typename callback_helper< N >::cb_type	cb_arb
	)

Test contracted integrals in exact double precision.

The integrals are tested to be exactly equal to the reference data or to integral computed with very large accuracy.

Template Parameters

N	Number of centers the integral needs

Parameters

[in]	filepath	Path to the file with the reference data
[in]	cb	Function that computes contracted integrals in exact double precision
[in]	cb_arb	Function that computes contracted integrals using interval arithmetic

Returns: Number of failed tests

◆ integral_verify_test_exact< 4 >()

template long mirp::integral_verify_test_exact< 4 >	(	const std::string &	,
		callback_helper< 4 >::cb_exact_type	,
		callback_helper< 4 >::cb_type
	)

◆ nintegrals()

static size_t mirp::nintegrals ( const integral_data_entry & ent )

static

The number of integrals computed in an entry.

◆ print_results()

void mirp::print_results	(	unsigned long	nfailed,
		unsigned long	ntests
	)

Print the results of a test.

Parameters

[in]	nfailed	Number of failed tests
[in]	ntests	Total number of tests run

◆ read_construct_basis()

std::vector< gaussian_shell > mirp::read_construct_basis	(	const std::string &	xyzfile,
		const std::string &	basfile
	)

Creates a basis from an XYZ file and a basis set file.

Create a basis from an XYZ file and a basis set file.

Exceptions

std::runtime_error if there is a problem reading or parsing the files

Parameters

[in]	xyzfile	Path to a file containing atomic coordinates
[in]	basfile	Path to an NWChem-formatted basis set file

Returns: A vector of shells obtained from applying the basis to the coordinate file

Exceptions

std::runtime_error if there is a problem reading or parsing the files

◆ read_hexdouble()

double mirp::read_hexdouble ( std::istream & fs )

Reads a double precision number from an ASCII file.

The main purpose of this is to convert hexfloat to doubles, since it seems streams can't read hexfloat

One double is extracted, and the stream advanced

◆ reffile_read_basis()

std::vector< gaussian_shell > mirp::reffile_read_basis ( std::istream & fs )

Reads basis information from a reference file.

Parameters

[in] fs The file stream to read from

Returns: The shells contained in the basis in the file

◆ reffile_write_basis()

void mirp::reffile_write_basis	(	const std::vector< gaussian_shell > &	shells,
		std::ostream &	fs
	)

Write basis information to a file.

Parameters

[in]	shells	The basis information to write
[in]	fs	Stream to write the information to

◆ split()

std::vector< std::string > mirp::split	(	const std::string &	s,
		char	sep = `' '`
	)

Splits a string into components.

The components must be separated by the character sep

◆ str_tolower()

std::string mirp::str_tolower ( const std::string & s )

Converts a string to lower case, returning a copy.

◆ testfile_read_integral()

integral_data mirp::testfile_read_integral	(	const std::string &	filepath,
		int	n,
		bool	is_input
	)

Read generic contracted integral test data from a file.

If is_input is set to true, then the returned data does not have the integral_data_entry::integral member populated.

Exceptions

std::runtime_error if there is a problem opening or writing to the file

Parameters

[in]	filepath	Path to the file to read from
[in]	n	Number of centers in the integral (2 center, 4 center, etc)
[in]	is_input	True if the file is a test input file, false if it is a data file

Returns: Data read from the file

◆ testfile_read_integral_single()

integral_single_data mirp::testfile_read_integral_single	(	const std::string &	filepath,
		int	n,
		bool	is_input
	)

Read generic single integral test data from a file.

If is_input is set to true, then the returned data does not have the integral_single_data_entry::integral member populated.

Exceptions

std::runtime_error if there is a problem opening or writing to the file

Parameters

[in]	filepath	Path to the file to read from
[in]	n	Number of centers in the integral (2 center, 4 center, etc)
[in]	is_input	True if the file is a test input file, false if it is a data file

Returns: Data read from the file

◆ testfile_write_integral()

void mirp::testfile_write_integral	(	const std::string &	filepath,
		const integral_data &	data
	)

Write generic contracted integral test data to a file.

Any existing file at filepath will be overwritten

Exceptions

std::runtime_error if there is a problem opening or writing to the file

Parameters

[in]	filepath	Path to the file to read from
[in]	data	The data to write to the file

◆ testfile_write_integral_single()

void mirp::testfile_write_integral_single	(	const std::string &	filepath,
		const integral_single_data &	data
	)

Write generic single integral test data to a file.

Any existing file at filepath will be overwritten

Exceptions

std::runtime_error if there is a problem opening or writing to the file

Parameters

[in]	filepath	Path to the file to read from
[in]	data	The data to write to the file

◆ trim()

std::string mirp::trim ( const std::string & s )

Trims spaces and tabs from both ends of a string, returning a copy.

◆ write_hexdouble()

void mirp::write_hexdouble	(	double	d,
		std::ostream &	fs
	)

Writes a double precision number as a hexfloat to an ASCII file.

The main purpose of this is to convert doubles to hexfloat, due to some standard libraries not supporting std::hexfloat

One double is written, and the stream advanced

Variable Documentation

◆ max_length

const std::streamsize mirp::max_length = std::numeric_limits<std::streamsize>::max()

static

Maximum length of a line.

Classes

Functions

Variables

Detailed Description

Function Documentation

◆ amchar_to_int()

◆ boys_create_test()

◆ boys_max_m()

◆ boys_read_file()

◆ boys_verify_test_main()

◆ boys_write_file()

◆ cmdline_get_arg_long() [1/2]

◆ cmdline_get_arg_long() [2/2]

◆ cmdline_get_arg_str() [1/2]

◆ cmdline_get_arg_str() [2/2]

◆ cmdline_get_switch()

◆ cmdline_has_arg()

◆ convert_cmdline()

◆ element_to_z()

◆ file_skip()

◆ integral4_create_reference()

◆ integral_create_test()

◆ integral_create_test< 4 >()

◆ integral_single_create_test()

◆ integral_single_create_test< 4 >()

◆ integral_single_verify_test()

◆ integral_single_verify_test< 4 >()

◆ integral_single_verify_test_exact()

◆ integral_single_verify_test_exact< 4 >()

◆ integral_test_reference()

◆ integral_test_reference< 4, cb_integral4_exact >()

◆ integral_verify_test()

◆ integral_verify_test< 4 >()

◆ integral_verify_test_exact()

◆ integral_verify_test_exact< 4 >()

◆ nintegrals()

◆ print_results()

◆ read_construct_basis()

◆ read_hexdouble()

◆ reffile_read_basis()

◆ reffile_write_basis()

◆ split()

◆ str_tolower()

◆ testfile_read_integral()

◆ testfile_read_integral_single()

◆ testfile_write_integral()

◆ testfile_write_integral_single()

◆ trim()

◆ write_hexdouble()

Variable Documentation

◆ max_length