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)
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)
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)
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)
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)
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)
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)
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)