Python linearmole_irrep_id2symb Examples

Example #1

File: addons.py Project: raybrad/pyscf

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]

Example #2

File: addons.py Project: mattwelborn/pyscf

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]

Example #3

File: addons.py Project: zzy2014/pyscf

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]