def __init__(self, nn=3, relax='J', eps=2e-10, maxiter=1000,
moment_corrections=None,
extended=None,
timer=nulltimer):
FDPoissonSolver.__init__(self, nn=nn, relax=relax,
eps=eps, maxiter=maxiter,
remove_moment=None)
self.timer = timer
if moment_corrections is None:
self.moment_corrections = None
elif isinstance(moment_corrections, int):
self.moment_corrections = [{'moms': range(moment_corrections),
'center': None}]
else:
self.moment_corrections = moment_corrections
self.is_extended = False
# Broadcast over band, kpt, etc. communicators required?
self.requires_broadcast = False
if extended is not None:
self.is_extended = True
self.extended = extended
assert 'gpts' in extended.keys(), 'gpts parameter is missing'
self.extended['gpts'] = np.array(self.extended['gpts'])
# Multiply gpts by 2 to get gpts on fine grid
self.extended['finegpts'] = self.extended['gpts'] * 2
assert 'useprev' in extended.keys(), 'useprev parameter is missing'
if self.extended.get('comm') is not None:
self.requires_broadcast = True
def __init__(self,
k2=0.0,
nn='M',
relax='GS',
eps=2e-10,
use_charge_center=True):
assert k2 <= 0, 'Currently only defined for k^2<=0'
FDPoissonSolver.__init__(self,
nn,
relax,
eps,
use_charge_center=use_charge_center)
self.k2 = k2
def __init__(self,
nn=3,
relax='J',
eps=2e-10,
maxiter=1000,
remove_moment=None,
use_charge_center=True):
if remove_moment is not None:
raise NotImplementedError(
'Removing arbitrary multipole moments '
'is not implemented for SolvationPoissonSolver!')
FDPoissonSolver.__init__(self,
nn,
relax,
eps,
maxiter,
remove_moment,
use_charge_center=use_charge_center)