#include <Irreps.h>

Public Member Functions
	Irreps ()
	Constructor.

	Irreps (const int nGroup)
	Constructor 2. More...

virtual	~Irreps ()
	Destructor.

bool	setGroup (const int nGroup)
	Set the group. More...

bool	getIsActivated () const
	Whether the group number is already activated. More...

int	getGroupNumber () const
	Get the group number. More...

string	getGroupName () const
	Get the name of the group. More...

int	getNumberOfIrreps () const
	Get the number of irreps for the currently activated group. More...

string	getIrrepName (const int irrepNumber) const
	Get the name of the irrep with number irrepNumber of the activated group. The irrep with number 0 is always the trivial irrep. More...

void	symm_psi2molpro (int *psi2molpro) const
	Fill the array psi2molpro with the irrep conventions of molpro for the currently activated group. More...

Static Public Member Functions
static string	getGroupName (const int nGroup)
	Get the name of the group corresponding to nGroup. More...

static int	getNumberOfIrreps (const int nGroup)
	Get the number of irreps for a certain group number. More...

static int	directProd (const int Irrep1, const int Irrep2)
	Get the direct product of the irreps with numbers Irrep1 and Irrep2: a bitwise XOR for psi4's conventions. More...

static void	symm_psi2molpro (int *psi2molpro, const string SymmLabel)
	Fill the array psi2molpro with the irrep conventions of molpro for the group with symmetry label SymmLabel. More...

static void	printAll ()
	Print all info contained in this class.

Detailed Description

Irreps class.

Author: Sebastian Wouters sebas.nosp@m.tian.nosp@m.woute.nosp@m.rs@g.nosp@m.mail..nosp@m.com

Date: February 7, 2013

This class contains the symmetry group and irrep conventions. The program requires Abelian point groups with real character tables, with hence $I_{\alpha} \otimes I_{\alpha} = I_{trivial}$ .

Irrep conventions

The same conventions as in Psi4 (beta5) are used. For convenience, they are listed below:

Symmetry Conventions	Irrep Number & Name
Group Number & Name	0	1	2	3	4	5	6	7
0: c1	A
1: ci	Ag	Au
2: c2	A	B
3: cs	A'	A''
4: d2	A	B1	B2	B3
5: c2v	A1	A2	B1	B2
6: c2h	Ag	Bg	Au	Bu
7: d2h	Ag	B1g	B2g	B3g	Au	B1u	B2u	B3u

Note that these conventions allow to use the XOR operation for irrep multiplication.

Definition at line 69 of file Irreps.h.

Constructor & Destructor Documentation

CheMPS2::Irreps::Irreps ( const int nGroup )

Constructor 2.

Parameters

nGroup The group number (0 <= nGroup <= 7; else isActivated remains false)

Definition at line 36 of file Irreps.cpp.

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Member Function Documentation

static int CheMPS2::Irreps::directProd	(	const int	Irrep1,
		const int	Irrep2
	)

inlinestatic

Get the direct product of the irreps with numbers Irrep1 and Irrep2: a bitwise XOR for psi4's conventions.

Parameters

Irrep1	The number of the first irrep
Irrep2	The number of the second irrep

Returns: The direct product of I1 and I2

Definition at line 123 of file Irreps.h.

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string CheMPS2::Irreps::getGroupName ( ) const

Get the name of the group.

Returns: The group name ("error" means not activated)

Definition at line 68 of file Irreps.cpp.

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string CheMPS2::Irreps::getGroupName ( const int nGroup )

static

Get the name of the group corresponding to nGroup.

Parameters

nGroup Group number

Returns: The group name corresponding to nGroup

Definition at line 74 of file Irreps.cpp.

int CheMPS2::Irreps::getGroupNumber ( ) const

Get the group number.

Returns: The group number (-1 means not activated)

Definition at line 66 of file Irreps.cpp.

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string CheMPS2::Irreps::getIrrepName ( const int irrepNumber ) const

Get the name of the irrep with number irrepNumber of the activated group. The irrep with number 0 is always the trivial irrep.

Parameters

irrepNumber The irrep number

Returns: The irrep name (not activated returns "error1"; wrong number returns "error2")

Definition at line 110 of file Irreps.cpp.

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bool CheMPS2::Irreps::getIsActivated ( ) const

Whether the group number is already activated.

Returns: Whether the group number is already activated

Definition at line 64 of file Irreps.cpp.

int CheMPS2::Irreps::getNumberOfIrreps ( ) const

Get the number of irreps for the currently activated group.

Returns: The number of irreps for the currently activated group (-1 means not activated)

Definition at line 94 of file Irreps.cpp.

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int CheMPS2::Irreps::getNumberOfIrreps ( const int nGroup )

static

Get the number of irreps for a certain group number.

Parameters

nGroup The group number for which the number of irreps will be returned

Returns: The number of irreps of that group (-1 means wrong group number)

Definition at line 100 of file Irreps.cpp.

bool CheMPS2::Irreps::setGroup ( const int nGroup )

Set the group.

Parameters

nGroup Number from 0 to 7 (7 included)

Returns: Validity of the group number (error returns false)

Definition at line 50 of file Irreps.cpp.

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void CheMPS2::Irreps::symm_psi2molpro ( int * psi2molpro ) const

Fill the array psi2molpro with the irrep conventions of molpro for the currently activated group.

Parameters

psi2molpro The array to be filled: psi2molpro[psi_irrep] = molpro_irrep

Definition at line 177 of file Irreps.cpp.

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void CheMPS2::Irreps::symm_psi2molpro	(	int *	psi2molpro,
		const string	SymmLabel
	)

static

Fill the array psi2molpro with the irrep conventions of molpro for the group with symmetry label SymmLabel.

Parameters

psi2molpro	The array to be filled: psi2molpro[psi_irrep] = molpro_irrep
SymmLabel	The group for which psi2molpro needs to be filled

Definition at line 184 of file Irreps.cpp.

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

Public Member Functions

Static Public Member Functions

Detailed Description

Irrep conventions

Constructor & Destructor Documentation

Member Function Documentation