def irrep_id2name(gpname, irrep_id):
'''Convert the internal irrep ID to irrep symbol
Args:
gpname : str
The point group symbol
irrep_id : int
See IRREP_ID_TABLE in pyscf/symm/param.py
Returns:
Irrep sybmol, str
'''
gpname = std_symb(gpname)
if gpname in ('Dooh', 'Coov'):
return basis.linearmole_irrep_id2symb(gpname, irrep_id)
else:
return param.CHARACTER_TABLE[gpname][irrep_id][0]
def irrep_id2name(gpname, irrep_id):
'''Convert the internal irrep ID to irrep symbol
Args:
gpname : str
The point group symbol
irrep_id : int
See IRREP_ID_TABLE in pyscf/symm/param.py
Returns:
Irrep sybmol, str
'''
gpname = std_symb(gpname)
if gpname in ('Dooh', 'Coov'):
return basis.linearmole_irrep_id2symb(gpname, irrep_id)
else:
return param.CHARACTER_TABLE[gpname][irrep_id][0]
def irrep_id2name(gpname, irrep_id):
'''Convert the internal irrep ID to irrep symbol
Args:
gpname : str
The point group symbol
irrep_id : int
See IRREP_ID_TABLE in pyscf/symm/param.py
Returns:
Irrep sybmol, str
'''
gpname = std_symb(gpname)
if gpname in ('Dooh', 'Coov'):
return basis.linearmole_irrep_id2symb(gpname, irrep_id)
else:
# irrep_id may be obtained from high symmetry (Dooh, Coov)
irrep_id_in_d2h = irrep_id % 10
return param.CHARACTER_TABLE[gpname][irrep_id_in_d2h][0]