def build_flow(options):
# Init structure and pseudos.
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
pseudos = abidata.pseudos("14si.pspnc")
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
if not options.workdir:
options.workdir = os.path.basename(__file__).replace(".py", "").replace("run_", "flow_")
# Initialize the flow.
flow = flowtk.Flow(options.workdir, manager=options.manager)
scf_kppa = 120
nscf_nband = 40
ecut, ecuteps, ecutsigx = 6, 2, 4
#scr_nband = 50
#sigma_nband = 50
multi = abilab.g0w0_with_ppmodel_inputs(
structure, pseudos, scf_kppa, nscf_nband, ecuteps, ecutsigx,
ecut=ecut, shifts=(0, 0, 0), # By default the k-mesh is shifted! TODO: Change default?
accuracy="normal", spin_mode="unpolarized", smearing=None,
#ppmodel="godby", charge=0.0, scf_algorithm=None, inclvkb=2, scr_nband=None,
#sigma_nband=None, gw_qprange=1):
)
#multi.set_vars(paral_kgb=1)
scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets()
work = flowtk.G0W0Work(scf_input, nscf_input, scr_input, sigma_input)
flow.register_work(work)
return flow
def itest_htc_g0w0(fwp, tvars):
"""Testing G0W0Work."""
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
pseudos = abidata.pseudos("14si.pspnc")
flow = flowtk.Flow(fwp.workdir, manager=fwp.manager)
scf_kppa = 10
nscf_nband = 10
#nscf_ngkpt = [4,4,4]
#nscf_shiftk = [0.0, 0.0, 0.0]
ecut, ecuteps, ecutsigx = 4, 2, 3
#scr_nband = 50
#sigma_nband = 50
extra_abivars = dict(
ecut=ecut,
istwfk="*1",
paral_kgb=tvars.paral_kgb,
)
multi = abilab.g0w0_with_ppmodel_inputs(
structure,
pseudos,
scf_kppa,
nscf_nband,
ecuteps,
ecutsigx,
ecut=ecut,
pawecutdg=None,
accuracy="normal",
spin_mode="unpolarized",
smearing=None,
#ppmodel="godby", charge=0.0, scf_algorithm=None, inclvkb=2, scr_nband=None,
#sigma_nband=None, gw_qprange=1):
)
multi.set_vars(paral_kgb=tvars.paral_kgb)
scf_input, nscf_input, scr_input, sigma_input = multi.split_datasets()
work = flowtk.G0W0Work(scf_input, nscf_input, scr_input, sigma_input)
flow.register_work(work)
flow.allocate()
flow.connect_signals()
#flow.build_and_pickle_dump(abivalidate=True)
fwp.scheduler.add_flow(flow)
assert fwp.scheduler.start() == 0
assert not fwp.scheduler.exceptions
assert fwp.scheduler.nlaunch == 4
# The sigma task should produce a SCR file.
assert len(work[2].outdir.list_filepaths(wildcard="*SCR")) == 1
flow.show_status()
assert flow.all_ok
assert all(work.finalized for work in flow)