Exemplos de UHF em Python

Exemplo n.º 1

def UHF(mol, *args):
    '''This is a wrap function to decide which UHF class to use.
    '''
    if mol.nelectron == 1:
        return RHF(mol)
    elif not mol.symmetry or mol.groupname is 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)

Exemplo n.º 2

Arquivo: __init__.py Projeto: pyscf/pyscf

def UHF(mol, *args):
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return uhf.HF1e(mol, *args)
        else:
            return uhf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)

Exemplo n.º 3

def UHF(mol, *args):
    __doc__ = '''This is a wrap function to decide which UHF class to use.\n
    ''' + uhf.UHF.__doc__
    if mol.nelectron == 1:
        if not mol.symmetry or mol.groupname == 'C1':
            return uhf.HF1e(mol, *args)
        else:
            return uhf_symm.HF1e(mol, *args)
    elif not mol.symmetry or mol.groupname == 'C1':
        return uhf.UHF(mol, *args)
    else:
        return uhf_symm.UHF(mol, *args)