Python parseの例

コード例 #1

def parse(string):
    '''Parse the pseudo text which is in CP2K format, return an internal
    pseudo format which can be assigned to :attr:`Cell.pseudo`

    Args:
        string : Blank linke and the lines of "PSEUDOPOTENTIAL" and "END" will be ignored

    Examples:

    >>> cell = gto.Cell()
    >>> cell.pseudo = {'C': gto.pseudo.parse("""
    ... #PSEUDOPOTENTIAL
    ... C GTH-BLYP-q4
    ...     2    2
    ...      0.33806609    2    -9.13626871     1.42925956
    ...     2
    ...      0.30232223    1     9.66551228
    ...      0.28637912    0
    ... """)}
    '''
    return parse_cp2k.parse(string)

コード例 #2

ファイル: __init__.py プロジェクト: berquist/pyscf

def parse(string):
    '''Parse the pseudo text which is in CP2K format, return an internal
    pseudo format which can be assigned to :attr:`Cell.pseudo`

    Args:
        string : Blank linke and the lines of "PSEUDOPOTENTIAL" and "END" will be ignored

    Examples:

    >>> cell = gto.Cell()
    >>> cell.pseudo = {'C': gto.pseudo.parse("""
    ... #PSEUDOPOTENTIAL
    ... C GTH-BLYP-q4
    ...     2    2
    ...      0.33806609    2    -9.13626871     1.42925956
    ...     2
    ...      0.30232223    1     9.66551228
    ...      0.28637912    0
    ... """)}
    '''
    return parse_cp2k.parse(string)