def setUp(self):
for virtvar in ['dtype', 'parstride_bands']:
assert getattr(self,
virtvar) is not None, 'Virtual "%s"!' % virtvar
parsize, parsize_bands = create_parsize_maxbands(
self.nbands, world.size)
assert self.nbands % np.prod(parsize_bands) == 0
domain_comm, kpt_comm, band_comm = distribute_cpus(
parsize, parsize_bands, self.nspins, self.nibzkpts)
# Set up band descriptor:
self.bd = BandDescriptor(self.nbands, band_comm, self.parstride_bands)
# Set up grid descriptor:
res, ngpts = shapeopt(100, self.G**3, 3, 0.2)
cell_c = self.h * np.array(ngpts)
pbc_c = (True, False, True)
self.gd = GridDescriptor(ngpts, cell_c, pbc_c, domain_comm, parsize)
# Create Kohn-Sham layouts for these band and grid descriptors:
self.ksl = self.create_kohn_sham_layouts()
# What to do about kpoints?
self.kpt_comm = kpt_comm
def setUp(self):
for virtvar in ['dtype','parstride_bands']:
assert getattr(self,virtvar) is not None, 'Virtual "%s"!' % virtvar
parsize_domain, parsize_bands = create_parsize_maxbands(self.nbands, world.size)
assert self.nbands % parsize_bands == 0
comms = distribute_cpus(parsize_domain,
parsize_bands, self.nspins, self.nibzkpts)
domain_comm, kpt_comm, band_comm, block_comm = \
[comms[name] for name in 'dkbK']
self.block_comm = block_comm
# Set up band descriptor:
self.bd = BandDescriptor(self.nbands, band_comm, self.parstride_bands)
# Set up grid descriptor:
res, ngpts = shapeopt(100, self.G**3, 3, 0.2)
cell_c = self.h * np.array(ngpts)
pbc_c = (True, False, True)
self.gd = GridDescriptor(ngpts, cell_c, pbc_c, domain_comm, parsize_domain)
# Create Kohn-Sham layouts for these band and grid descriptors:
self.ksl = self.create_kohn_sham_layouts()
# What to do about kpoints?
self.kpt_comm = kpt_comm
def setUp(self):
for virtvar in []:
assert getattr(self,virtvar) is not None, 'Virtual "%s"!' % virtvar
parsize_domain, parsize_bands = create_parsize_maxbands(self.nbands, world.size)
self.parallel = {'domain': parsize_domain, 'band': parsize_bands}
self.atoms = molecule('Na2')
self.atoms.center(vacuum=4.0)
self.atoms.set_pbc(False)
cell_c = np.sum(self.atoms.get_cell()**2, axis=1)**0.5 / Bohr
ngpts = 16 * np.round(cell_c / (self.h * 16))
self.gsname = 'ut_tddft_gs'
self.gscalc = GPAW(gpts=ngpts, nbands=self.nbands, basis='dzp',
setups={'Na': '1'},
spinpol=(self.nspins==2), parallel=self.parallel,
txt=self.gsname + '.txt')
def setUp(self):
for virtvar in []:
assert getattr(self,virtvar) is not None, 'Virtual "%s"!' % virtvar
parsize_domain, parsize_bands = create_parsize_maxbands(self.nbands, world.size)
self.parallel = {'domain': parsize_domain, 'band': parsize_bands}
self.atoms = molecule('Na2')
self.atoms.center(vacuum=4.0)
self.atoms.set_pbc(False)
cell_c = np.sum(self.atoms.get_cell()**2, axis=1)**0.5 / Bohr
ngpts = 16 * np.round(cell_c / (self.h * 16))
self.gsname = 'ut_tddft_gs'
self.gscalc = GPAW(gpts=ngpts, nbands=self.nbands, basis='dzp',
setups={'Na': '1'},
spinpol=(self.nspins==2), parallel=self.parallel,
txt=self.gsname + '.txt')
def setUp(self):
for virtvar in []:
assert getattr(self, virtvar) is not None, 'Virtual "%s"!' % virtvar
parsize_domain, parsize_bands = create_parsize_maxbands(self.nbands, world.size)
self.parallel = {"domain": parsize_domain, "band": parsize_bands}
self.atoms = molecule("Na2")
self.atoms.center(vacuum=4.0)
self.atoms.set_pbc(False)
cell_c = np.sum(self.atoms.get_cell() ** 2, axis=1) ** 0.5 / Bohr
ngpts = 16 * np.round(cell_c / (self.h * 16))
self.gsname = "ut_tddft_gs"
self.gscalc = GPAW(
gpts=ngpts,
nbands=self.nbands,
basis="dzp",
setups={"Na": "1"},
spinpol=(self.nspins == 2),
parallel=self.parallel,
txt=self.gsname + ".txt",
)