def __init__(self,
keep_htpsit=True,
blocksize=None,
niter=3,
rtol=1e-16,
limit_lambda=False,
use_rayleigh=False,
trial_step=0.1):
"""Initialize RMM-DIIS eigensolver.
Parameters:
limit_lambda: dictionary
determines if step length should be limited
supported keys:
'absolute':True/False limit the absolute value
'upper':float upper limit for lambda
'lower':float lower limit for lambda
"""
Eigensolver.__init__(self, keep_htpsit, blocksize)
self.niter = niter
self.rtol = rtol
self.limit_lambda = limit_lambda
self.use_rayleigh = use_rayleigh
if use_rayleigh:
1 / 0
self.blocksize = 1
self.trial_step = trial_step
self.first = True
def __init__(self, niter=1, smin=None, normalize=True):
Eigensolver.__init__(self)
self.niter = niter
if not smin is None:
raise NotImplementedError("See https://trac.fysik.dtu.dk/projects/gpaw/ticket/248")
self.smin = smin
self.normalize = normalize
self.orthonormalization_required = False
def __init__(self, niter=1, smin=None, normalize=True):
Eigensolver.__init__(self)
self.niter = niter
self.smin = smin
self.normalize = normalize
if smin is not None:
raise NotImplementedError(
'See https://trac.fysik.dtu.dk/projects/gpaw/ticket/248')
self.orthonormalization_required = False
def __init__(self, niter=4, rtol=0.30):
"""Construct conjugate gradient eigen solver.
parameters:
niter: int
Maximum number of conjugate gradient iterations per band
rtol: float
If change in residual is less than rtol, iteration for band is
not continued
"""
Eigensolver.__init__(self)
self.niter = niter
self.rtol = rtol
if extra_parameters.get('PK', False):
self.orthonormalization_required = True
else:
self.orthonormalization_required = False
def __init__(self, niter=4, rtol=0.30):
"""Construct conjugate gradient eigen solver.
parameters:
niter: int
Maximum number of conjugate gradient iterations per band
rtol: float
If change in residual is less than rtol, iteration for band is
not continued
"""
Eigensolver.__init__(self)
self.niter = niter
self.rtol = rtol
if extra_parameters.get('PK', False):
self.orthonormalization_required = True
else:
self.orthonormalization_required = False
def __init__(self, keep_htpsit=True, blocksize=10, niter=3, rtol=1e-16,
limit_lambda=False, use_rayleigh=False, trial_step=0.1):
"""Initialize RMM-DIIS eigensolver.
Parameters:
limit_lambda: dictionary
determines if step length should be limited
supported keys:
'absolute':True/False limit the absolute value
'upper':float upper limit for lambda
'lower':float lower limit for lambda
"""
Eigensolver.__init__(self, keep_htpsit, blocksize)
self.niter = niter
self.rtol = rtol
self.limit_lambda = limit_lambda
self.use_rayleigh = use_rayleigh
if use_rayleigh:
self.blocksize = 1
self.trial_step = trial_step
self.first = True
def __init__(self, niter=4):
Eigensolver.__init__(self)
self.niter = niter
def __init__(self, keep_htpsit=True, blocksize=10, fixed_trial_step=None):
self.fixed_trial_step = fixed_trial_step
Eigensolver.__init__(self, keep_htpsit, blocksize)
def __init__(self, keep_htpsit=True, blocksize=1):
Eigensolver.__init__(self, keep_htpsit, blocksize)
def __init__(self, keep_htpsit=True, blocksize=10,
fixed_trial_step=None):
self.fixed_trial_step = fixed_trial_step
Eigensolver.__init__(self, keep_htpsit, blocksize)
def __init__(self, keep_htpsit=False):
"""Initialize direct eigensolver. """
Eigensolver.__init__(self, keep_htpsit)