CheMPS2

#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.  
Irreps class.
This class contains the symmetry group and irrep conventions. The program requires Abelian point groups with real character tables, with hence .
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 
CheMPS2::Irreps::Irreps  (  const int  nGroup  ) 
Constructor 2.
nGroup  The group number (0 <= nGroup <= 7; else isActivated remains false) 
Definition at line 36 of file Irreps.cpp.

inlinestatic 
Get the direct product of the irreps with numbers Irrep1 and Irrep2: a bitwise XOR for psi4's conventions.
Irrep1  The number of the first irrep 
Irrep2  The number of the second irrep 
Definition at line 123 of file Irreps.h.
string CheMPS2::Irreps::getGroupName  (  )  const 
Get the name of the group.
Definition at line 68 of file Irreps.cpp.

static 
Get the name of the group corresponding to nGroup.
nGroup  Group number 
Definition at line 74 of file Irreps.cpp.
int CheMPS2::Irreps::getGroupNumber  (  )  const 
Get the group number.
Definition at line 66 of file Irreps.cpp.
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.
irrepNumber  The irrep number 
Definition at line 110 of file Irreps.cpp.
bool CheMPS2::Irreps::getIsActivated  (  )  const 
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.
Definition at line 94 of file Irreps.cpp.

static 
Get the number of irreps for a certain group number.
nGroup  The group number for which the number of irreps will be returned 
Definition at line 100 of file Irreps.cpp.
bool CheMPS2::Irreps::setGroup  (  const int  nGroup  ) 
Set the group.
nGroup  Number from 0 to 7 (7 included) 
Definition at line 50 of file Irreps.cpp.
void CheMPS2::Irreps::symm_psi2molpro  (  int *  psi2molpro  )  const 
Fill the array psi2molpro with the irrep conventions of molpro for the currently activated group.
psi2molpro  The array to be filled: psi2molpro[psi_irrep] = molpro_irrep 
Definition at line 177 of file Irreps.cpp.

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