示例#1
0
    def __init__(self,
                 coordinates,
                 numbers,
                 pseudo_numbers,
                 grid,
                 moldens,
                 spindens=None,
                 lmax=3,
                 threshold=1e-6,
                 maxiter=500):
        '''
           **Optional arguments:** (that are not defined in ``WPart``)

           threshold
                The procedure is considered to be converged when the maximum
                change of the charges between two iterations drops below this
                threshold.

           maxiter
                The maximum number of iterations. If no convergence is reached
                in the end, no warning is given.
                Reduce the CPU cost at the expense of more memory consumption.
        '''
        self._threshold = threshold
        self._maxiter = maxiter
        StockholderWPart.__init__(self, coordinates, numbers, pseudo_numbers,
                                  grid, moldens, spindens, True, lmax)
示例#2
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 def __init__(self,
              system,
              grid,
              slow=False,
              lmax=3,
              epsilon=0,
              threshold=1e-6,
              maxiter=500):
     self._threshold = threshold
     self._maxiter = maxiter
     StockholderWPart.__init__(self, system, grid, True, slow, lmax,
                               epsilon)
示例#3
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    def __init__(self, coordinates, numbers, pseudo_numbers, grid, moldens,
                 proatomdb, spindens=None, local=True, lmax=3):
        '''
           **Arguments:** (that are not defined in ``WPart``)

           proatomdb
                In instance of ProAtomDB that contains all the reference atomic
                densities.
        '''
        HirshfeldMixin. __init__(self, numbers, pseudo_numbers, proatomdb)
        StockholderWPart.__init__(self, coordinates, numbers, pseudo_numbers,
                                  grid, moldens, spindens, local, lmax)
示例#4
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    def __init__(self, coordinates, numbers, pseudo_numbers, grid, moldens,
                 proatomdb, spindens=None, local=True, lmax=3):
        '''
           **Arguments:** (that are not defined in ``WPart``)

           proatomdb
                In instance of ProAtomDB that contains all the reference atomic
                densities.
        '''
        HirshfeldMixin. __init__(self, numbers, pseudo_numbers, proatomdb)
        StockholderWPart.__init__(self, coordinates, numbers, pseudo_numbers,
                                  grid, moldens, spindens, local, lmax)
示例#5
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文件: mbis.py 项目: FarnazH/hortonqa
    def __init__(self, coordinates, numbers, pseudo_numbers, grid, moldens,
                 spindens=None, lmax=3, threshold=1e-6, maxiter=500):
        '''
           **Optional arguments:** (that are not defined in ``WPart``)

           threshold
                The procedure is considered to be converged when the maximum
                change of the charges between two iterations drops below this
                threshold.

           maxiter
                The maximum number of iterations. If no convergence is reached
                in the end, no warning is given.
                Reduce the CPU cost at the expense of more memory consumption.
        '''
        self._threshold = threshold
        self._maxiter = maxiter
        StockholderWPart.__init__(self, coordinates, numbers, pseudo_numbers,
                                  grid, moldens, spindens, True, lmax)
示例#6
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 def __init__(self, system, grid, slow=False, lmax=3, epsilon=0, threshold=1e-6, maxiter=500):
     self._threshold = threshold
     self._maxiter = maxiter
     StockholderWPart.__init__(self, system, grid, True, slow, lmax, epsilon)
示例#7
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 def __init__(self, system, grid, proatomdb, local=True, slow=False, lmax=3, epsilon=0):
     check_proatomdb(system, proatomdb)
     HirshfeldMixin. __init__(self, proatomdb)
     StockholderWPart.__init__(self, system, grid, local, slow, lmax, epsilon)
示例#8
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 def __init__(self, system, grid, proatomdb, local=True, slow=False, lmax=3, epsilon=0):
     check_proatomdb(system, proatomdb)
     HirshfeldMixin. __init__(self, proatomdb)
     StockholderWPart.__init__(self, system, grid, local, slow, lmax, epsilon)