def setUp(self):
for virtvar in ['boundaries']:
assert getattr(self,
virtvar) is not None, 'Virtual "%s"!' % virtvar
# Basic unit cell information:
res, N_c = shapeopt(100, self.G**3, 3, 0.2)
#N_c = 4*np.round(np.array(N_c)/4) # makes domain decomposition easier
cell_cv = self.h * np.diag(N_c)
pbc_c = {'zero' : (False,False,False), \
'periodic': (True,True,True), \
'mixed' : (True, False, True)}[self.boundaries]
# Create randomized gas-like atomic configuration on interim grid
tmpgd = GridDescriptor(N_c, cell_cv, pbc_c)
self.atoms = create_random_atoms(tmpgd)
# Create setups
Z_a = self.atoms.get_atomic_numbers()
assert 1 == self.nspins
self.setups = Setups(Z_a, p.setups, p.basis, p.lmax, xc)
self.natoms = len(self.setups)
# Decide how many kpoints to sample from the 1st Brillouin Zone
kpts_c = np.ceil(
(10 / Bohr) / np.sum(cell_cv**2, axis=1)**0.5).astype(int)
kpts_c = tuple(kpts_c * pbc_c + 1 - pbc_c)
self.bzk_kc = kpts2ndarray(kpts_c)
# Set up k-point descriptor
self.kd = KPointDescriptor(self.bzk_kc, self.nspins)
self.kd.set_symmetry(self.atoms, self.setups, p.usesymm)
# Set the dtype
if self.kd.gamma:
self.dtype = float
else:
self.dtype = complex
# Create communicators
parsize, parsize_bands = self.get_parsizes()
assert self.nbands % np.prod(parsize_bands) == 0
domain_comm, kpt_comm, band_comm = distribute_cpus(
parsize, parsize_bands, self.nspins, self.kd.nibzkpts)
self.kd.set_communicator(kpt_comm)
# Set up band descriptor:
self.bd = BandDescriptor(self.nbands, band_comm)
# Set up grid descriptor:
self.gd = GridDescriptor(N_c, cell_cv, pbc_c, domain_comm, parsize)
# Set up kpoint/spin descriptor (to be removed):
self.kd_old = KPointDescriptorOld(self.nspins, self.kd.nibzkpts,
kpt_comm, self.kd.gamma, self.dtype)
