def __init__(
self,
# solvation related arguments:
cavity,
dielectric,
interactions,
# RealSpaceHamiltonian arguments:
gd,
finegd,
nspins,
collinear,
setups,
timer,
xc,
world,
redistributor,
vext=None,
psolver=None,
stencil=3):
"""Constructor of SolvationRealSpaceHamiltonian class.
Additional arguments not present in RealSpaceHamiltonian:
cavity -- A Cavity instance.
dielectric -- A Dielectric instance.
interactions -- A list of Interaction instances.
"""
self.cavity = cavity
self.dielectric = dielectric
self.interactions = interactions
cavity.set_grid_descriptor(finegd)
dielectric.set_grid_descriptor(finegd)
for ia in interactions:
ia.set_grid_descriptor(finegd)
if psolver is None:
psolver = WeightedFDPoissonSolver()
psolver.set_dielectric(self.dielectric)
self.gradient = None
RealSpaceHamiltonian.__init__(self,
gd,
finegd,
nspins,
collinear,
setups,
timer,
xc,
world,
vext=vext,
psolver=psolver,
stencil=stencil,
redistributor=redistributor)
for ia in interactions:
setattr(self, 'e_' + ia.subscript, None)
self.new_atoms = None
self.vt_ia_g = None
self.e_el_free = None
self.e_el_extrapolated = None
def __init__(self,
cavity,
dielectric,
interactions,
gd,
finegd,
nspins,
setups,
timer,
xc,
world,
redistributor,
vext=None,
psolver=None,
stencil=3,
collinear=None):
"""Constructor of SJM_RealSpaceHamiltonian class.
Notes
-----
The only difference to SolvationRealSpaceHamiltonian is the
possibility to perform a dipole correction
"""
self.cavity = cavity
self.dielectric = dielectric
self.interactions = interactions
cavity.set_grid_descriptor(finegd)
dielectric.set_grid_descriptor(finegd)
for ia in interactions:
ia.set_grid_descriptor(finegd)
if psolver is None:
psolver = WeightedFDPoissonSolver()
self.dipcorr = False
elif isinstance(psolver, dict):
psolver = SJMDipoleCorrection(WeightedFDPoissonSolver(),
psolver['dipolelayer'])
self.dipcorr = True
if self.dipcorr:
psolver.poissonsolver.set_dielectric(self.dielectric)
else:
psolver.set_dielectric(self.dielectric)
self.gradient = None
RealSpaceHamiltonian.__init__(self,
gd,
finegd,
nspins,
collinear,
setups,
timer,
xc,
world,
vext=vext,
psolver=psolver,
stencil=stencil,
redistributor=redistributor)
for ia in interactions:
setattr(self, 'e_' + ia.subscript, None)
self.new_atoms = None
self.vt_ia_g = None
self.e_el_free = None
self.e_el_extrapolated = None
