def htg0w0_flow(workdir="ht_si_g0w0ppm"):
structure = AbiStructure.asabistructure(data.cif_file("si.cif"))
pseudos = data.pseudos("14si.pspnc")
manager = abilab.TaskManager.from_user_config()
# Initialize the flow.
# FIXME
# Don't know why protocol=-1 does not work here.
flow = abilab.AbinitFlow(workdir, manager, pickle_protocol=0)
scf_kppa = 40
nscf_nband = 100
#nscf_ngkpt = [4,4,4]
#nscf_shiftk = [0.0, 0.0, 0.0]
ecuteps, ecutsigx = 6, 8
#scr_nband = 50
#sigma_nband = 50
extra_abivars = dict(
ecut=8,
istwfk="*1",
timopt=-1,
)
work = g0w0_with_ppmodel(structure, pseudos, scf_kppa, nscf_nband, ecuteps, ecutsigx,
accuracy="normal", spin_mode="unpolarized", smearing=None,
ppmodel="godby", charge=0.0, inclvkb=2, sigma_nband=None, scr_nband=None,
**extra_abivars)
flow.register_work(work)
return flow.allocate()
def itest_htc_g0w0(fwp, tvars):
"""G0W0 corrections with the HT interface."""
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
pseudos = abidata.pseudos("14si.pspnc")
flow = abilab.AbinitFlow(fwp.workdir, 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)
work = g0w0_with_ppmodel(
structure,
pseudos,
scf_kppa,
nscf_nband,
ecuteps,
ecutsigx,
accuracy="normal",
spin_mode="unpolarized",
smearing=None,
ppmodel="godby",
charge=0.0,
inclvkb=2,
sigma_nband=None,
gw_qprange=1,
scr_nband=None,
**extra_abivars
)
flow.register_work(work)
flow.allocate()
flow.connect_signals()
# flow.build_and_pickle_dump()
fwp.scheduler.add_flow(flow)
fwp.scheduler.start()
assert fwp.scheduler.num_excs == 0
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)
def build_flow(options):
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_")
workdir = options.workdir
if not options.workdir:
workdir = os.path.basename(__file__).replace(".py", "").replace("run_","flow_")
# Instantiate the TaskManager.
manager = abilab.TaskManager.from_user_config() if not options.manager else \
abilab.TaskManager.from_file(options.manager)
# Initialize the flow.
# FIXME
# Don't know why protocol=-1 does not work here.
flow = abilab.AbinitFlow(workdir, manager) #, pickle_protocol=0)
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",
)
work = g0w0_with_ppmodel(structure, pseudos, scf_kppa, nscf_nband, ecuteps, ecutsigx,
accuracy="normal", spin_mode="unpolarized", smearing=None,
ppmodel="godby", charge=0.0, inclvkb=2, sigma_nband=None, gw_qprange=1,
scr_nband=None, **extra_abivars)
flow.register_work(work)
return flow.allocate()
