def __init__(self, gd, finegd, pd2, pd3, nspins, setups, timer, xc,
world, vext=None,
psolver=None, redistributor=None, realpbc_c=None):
assert gd.comm.size == 1
assert finegd.comm.size == 1
assert redistributor is not None # XXX should not be like this
Hamiltonian.__init__(self, gd, finegd, nspins, setups,
timer, xc, world, vext=vext,
redistributor=redistributor)
self.vbar = PWLFC([[setup.vbar] for setup in setups], pd2)
self.pd2 = pd2
self.pd3 = pd3
self.vHt_q = pd3.empty()
if psolver is None:
psolver = ReciprocalSpacePoissonSolver(pd3, realpbc_c)
elif isinstance(psolver, dict):
direction = psolver['dipolelayer']
assert len(psolver) == 1
from gpaw.dipole_correction import DipoleCorrection
psolver = DipoleCorrection(
ReciprocalSpacePoissonSolver(pd3, realpbc_c), direction)
self.poisson = psolver
self.npoisson = 0
def __init__(self, gd, finegd, pd2, pd3, nspins, setups, timer, xc,
vext=None, collinear=True, world=None):
Hamiltonian.__init__(self, gd, finegd, nspins, setups, timer, xc,
vext, collinear, world)
self.vbar = PWLFC([[setup.vbar] for setup in setups], pd2)
self.pd2 = pd2
self.pd3 = pd3
class PS:
def initialize(self):
pass
def get_stencil(self):
return '????'
def estimate_memory(self, mem):
pass
self.poisson = PS()
self.npoisson = 0
def __init__(self, gd, finegd, pd2, pd3, nspins, setups, timer, xc,
world, kptband_comm, vext=None, collinear=True):
Hamiltonian.__init__(self, gd, finegd, nspins, setups, timer, xc,
world, kptband_comm, vext, collinear)
self.vbar = PWLFC([[setup.vbar] for setup in setups], pd2)
self.pd2 = pd2
self.pd3 = pd3
class PS:
def initialize(self):
pass
def get_stencil(self):
return '????'
def estimate_memory(self, mem):
pass
self.poisson = PS()
self.npoisson = 0