Basisset Class Reference

#include <basisset.h>

List of all members.

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Detailed Description

Provides an interface to the basissets available in the program.

It is a utility class composed of static members only. On the first invocation of any function the necessary basisset data are loaded. Basissets can be converted between number and string representations.

Definition at line 37 of file basisset.h.

Static Public Member Functions
static unsigned int	basisToNum (const QString &basis)
	Returns the index corresponding to the given basisset name.
static QString	numToBasis (const unsigned int basis)
	Returns the basisset name corresponding to the given index.
static QString	numToBasisDir (const unsigned int basis)
	Returns the basisset directory corresponding to the given index.
static QString	extension ()
	Returns the extension used for the basisset files.
static unsigned int	maxBasissets ()
	Returns the number of available basissets.
static unsigned int	contractedFunctions (const unsigned int basis, const unsigned int atom)
	Returns the number of contracted function for the given basis set and atom type.
Private Member Functions
	Basisset ()
	The default constructor. Made private for this utility class.
	~Basisset ()
	The default destructor.
Static Private Member Functions
static void	initBasissets ()
	Initializes the static member variables.
Static Private Attributes
static bool	isInitialized = false
	Holds the initialisation status of the class.
static QStringList	numToBas = QStringList()
	The list of basisset names. Maps basisset indices to names.
static QStringList	numToDir = QStringList()
	The list of basisset directories.
static QMap< QString, unsigned int >	basToNum = QMap<QString, unsigned int>()
	Maps basisset names to indices.
static unsigned int	numBasissets = 0
	The number of basissets present.
static std::vector< std::vector< unsigned int > >	ncf
	The number of contracted functions for each basis set and part of row in the periodic table.

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Constructor & Destructor Documentation

Basisset::Basisset (   )  [private]

The default constructor. Made private for this utility class. Definition at line 138 of file basisset.cpp.

Basisset::~Basisset (   )  [private]

The default destructor. Definition at line 145 of file basisset.cpp.

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Member Function Documentation

unsigned int Basisset::basisToNum (  const QString &  basis  )  [static]

Returns the index corresponding to the given basisset name. The range of the index is 0 - (numBasissets-1). Definition at line 49 of file basisset.cpp.

QString Basisset::numToBasis (  const unsigned int  basis  )  [static]

Returns the basisset name corresponding to the given index. The range of the index should be 0 - (numBasissets-1). Definition at line 61 of file basisset.cpp.

QString Basisset::numToBasisDir (  const unsigned int  basis  )  [static]

Returns the basisset directory corresponding to the given index. The range of the index should be 0 - (numBasissets-1). Definition at line 73 of file basisset.cpp.

QString Basisset::extension (   )  [static]

Returns the extension used for the basisset files. Definition at line 85 of file basisset.cpp.

unsigned int Basisset::maxBasissets (   )  [static]

Returns the number of available basissets. Definition at line 92 of file basisset.cpp.

unsigned int Basisset::contractedFunctions (  const unsigned int  basis, const unsigned int  atom )  [static]

Returns the number of contracted function for the given basis set and atom type. Each basis set has a fixed number of functions per region of the periodic table. With only 54 atom types (as from AtomSet) this means storing 9 numbers per basis set -> 1-2, 3-10, 11-18, 19-20, 21-30, 31-36, 37-38, 39-48, 49-54. Definition at line 101 of file basisset.cpp.

void Basisset::initBasissets (   )  [static, private]

Initializes the static member variables. This function is called at the start of each static public member function. Definition at line 152 of file basisset.cpp.

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Member Data Documentation

bool Basisset::isInitialized = false [static, private]

Holds the initialisation status of the class. Definition at line 55 of file basisset.h.

QStringList Basisset::numToBas = QStringList() [static, private]

The list of basisset names. Maps basisset indices to names. Definition at line 58 of file basisset.h.

QStringList Basisset::numToDir = QStringList() [static, private]

The list of basisset directories. Definition at line 59 of file basisset.h.

QMap< QString, unsigned int > Basisset::basToNum = QMap<QString, unsigned int>() [static, private]

Maps basisset names to indices. Definition at line 60 of file basisset.h.

unsigned int Basisset::numBasissets = 0 [static, private]

The number of basissets present. Definition at line 61 of file basisset.h.

std::vector< std::vector< unsigned int > > Basisset::ncf [static, private]

The number of contracted functions for each basis set and part of row in the periodic table. Definition at line 62 of file basisset.h.

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