def __init__(self, gd, finegd, nspins, charge, collinear=True):
Density.__init__(self, gd, finegd, nspins, charge, collinear)
self.ecut2 = 0.5 * pi**2 / (self.gd.h_cv**2).sum(1).max() * 0.9999
self.pd2 = PWDescriptor(self.ecut2, self.gd)
self.ecut3 = 0.5 * pi**2 / (self.finegd.h_cv**2).sum(1).max() * 0.9999
self.pd3 = PWDescriptor(self.ecut3, self.finegd)
self.G3_G = self.pd2.map(self.pd3)
def __init__(self, gd, finegd, nspins, charge, collinear=True):
Density.__init__(self, gd, finegd, nspins, charge, collinear)
self.ecut2 = 0.5 * pi**2 / (self.gd.h_cv**2).sum(1).max() * 0.9999
self.pd2 = PWDescriptor(self.ecut2, self.gd)
self.ecut3 = 0.5 * pi**2 / (self.finegd.h_cv**2).sum(1).max() * 0.9999
self.pd3 = PWDescriptor(self.ecut3, self.finegd)
self.G3_G = self.pd2.map(self.pd3)
def __init__(self, gd, finegd, nspins, charge, redistributor,
background_charge=None):
assert gd.comm.size == 1
serial_finegd = finegd.new_descriptor(comm=gd.comm)
from gpaw.utilities.grid import GridRedistributor
noredist = GridRedistributor(redistributor.comm,
redistributor.broadcast_comm, gd, gd)
Density.__init__(self, gd, serial_finegd, nspins, charge,
redistributor=noredist,
background_charge=background_charge)
self.pd2 = PWDescriptor(None, gd)
self.pd3 = PWDescriptor(None, serial_finegd)
self.G3_G = self.pd2.map(self.pd3)
self.xc_redistributor = GridRedistributor(redistributor.comm,
redistributor.comm,
serial_finegd, finegd)
def __init__(self, calculator):
self.calculator = calculator
density = calculator.density
Density.__init__(self, density.gd, density.finegd, 1, 0)
def __init__(self, calculator):
self.calculator = calculator
density = calculator.density
Density.__init__(self, density.gd, density.finegd, 1, 0)
