def itest_g0w0_flow(fwp, tvars):
"""Test flow for G0W0 calculations."""
scf, nscf, scr, sig = make_g0w0_inputs(ngkpt=[2, 2, 2], tvars=tvars)
flow = abilab.g0w0_flow(fwp.workdir,
scf,
nscf,
scr,
sig,
manager=fwp.manager)
# Will remove output files at run-time.
flow.set_garbage_collector()
flow.build_and_pickle_dump(abivalidate=True)
for task in flow[0]:
task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
scf_task = flow[0][0]
nscf_task = flow[0][1]
scr_task = flow[0][2]
sig_task = flow[0][3]
# Test garbage)_collector
# The WFK|SCR file should have been removed because we call set_garbage_collector
assert not scf_task.outdir.has_abiext("WFK")
assert not nscf_task.outdir.has_abiext("WFK")
assert not scr_task.outdir.has_abiext("SCR")
assert not scr_task.outdir.has_abiext("SUS")
# The sigma task should produce a SIGRES file.
sigfile = sig_task.outdir.list_filepaths(wildcard="*SIGRES.nc")[0]
assert sigfile
with abilab.abiopen(sigfile) as sigres:
assert sigres.nsppol == 1
# Test SigmaTask inspect method
#if has_matplotlib
#sig_task.inspect(show=False)
# Test get_results for Sigma and Scr
scr_task.get_results()
sig_task.get_results()
# Test SCR.nc file (this is optional)
if scr_task.scr_path:
with scr_task.open_scr() as scr:
print(scr)
assert len(scr.wpts) == 2
assert scr.nwre == 1 and scr.nwim == 1
for iq, qpoint in enumerate(scr.qpoints[:2]):
print(qpoint)
qpt, iqcheck = scr.reader.find_qpoint_fileindex(qpoint)
assert iqcheck == iq
em1 = scr.get_em1(qpoint)
print(em1)
def itest_g0w0_flow(fwp, tvars):
"""Test flow for G0W0 calculations."""
scf, nscf, scr, sig = make_g0w0_inputs(ngkpt=[2, 2, 2], tvars=tvars)
flow = abilab.g0w0_flow(fwp.workdir, scf, nscf, scr, sig, manager=fwp.manager)
# Will remove output files at run-time.
flow.set_cleanup_exts()
flow.build_and_pickle_dump()
for task in flow[0]:
task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
scf_task = flow[0][0]
nscf_task = flow[0][1]
scr_task = flow[0][2]
sig_task = flow[0][3]
# Test set_cleanup_exts
# The WFK|SCR file should have been removed because we call set_cleanup_exts
assert not scf_task.outdir.has_abiext("WFK")
assert not nscf_task.outdir.has_abiext("WFK")
assert not scr_task.outdir.has_abiext("SCR")
assert not scr_task.outdir.has_abiext("SUS")
# The sigma task should produce a SIGRES file.
sigfile = sig_task.outdir.list_filepaths(wildcard="*SIGRES.nc")[0]
assert sigfile
with abilab.abiopen(sigfile) as sigres:
assert sigres.nsppol == 1
def si_g0w0_flow(workdir="tmp_si_g0w0"):
# Change the value of ngkpt below to perform a GW calculation with a different k-mesh.
scf, nscf, scr, sig1, sig2, sig3 = make_inputs(ngkpt=[2,2,2])
# Create the task defining the calculation and run it.
manager = abilab.TaskManager.from_user_config()
flow = abilab.g0w0_flow(workdir, manager, scf, nscf, scr, [sig1, sig2, sig3])
return flow
def build_flow(options):
# 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_")
# Change the value of ngkpt below to perform a GW calculation with a different k-mesh.
scf, nscf, scr, sig1, sig2, sig3 = make_inputs(ngkpt=[2,2,2])
return abilab.g0w0_flow(workdir, scf, nscf, scr, [sig1, sig2, sig3], manager=options.manager)
def itest_g0w0_flow(fwp, tvars):
"""Test flow for G0W0 calculations."""
scf, nscf, scr, sig = make_g0w0_inputs(ngkpt=[2, 2, 2], tvars=tvars)
flow = abilab.g0w0_flow(fwp.workdir, scf, nscf, scr, sig, manager=fwp.manager)
# Will remove output files at run-time.
flow.set_garbage_collector()
flow.build_and_pickle_dump(abivalidate=True)
for task in flow[0]:
task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
scf_task = flow[0][0]
nscf_task = flow[0][1]
scr_task = flow[0][2]
sig_task = flow[0][3]
# Test garbage)_collector
# The WFK|SCR file should have been removed because we call set_garbage_collector
assert not scf_task.outdir.has_abiext("WFK")
assert not nscf_task.outdir.has_abiext("WFK")
assert not scr_task.outdir.has_abiext("SCR")
assert not scr_task.outdir.has_abiext("SUS")
# The sigma task should produce a SIGRES file.
sigfile = sig_task.outdir.list_filepaths(wildcard="*SIGRES.nc")[0]
assert sigfile
with abilab.abiopen(sigfile) as sigres:
assert sigres.nsppol == 1
# Test SigmaTask inspect method
#if has_matplotlib
#sig_task.inspect(show=False)
# Test get_results for Sigma and Scr
scr_task.get_results()
sig_task.get_results()
# Test SCR.nc file (this is optional)
if scr_task.scr_path:
with scr_task.open_scr() as scr:
print(scr)
assert len(scr.wpts) == 2
assert scr.nwre == 1 and scr.nwim == 1
for iq, qpoint in enumerate(scr.qpoints[:2]):
print(qpoint)
qpt, iqcheck = scr.reader.find_qpoint_fileindex(qpoint)
assert iqcheck == iq
em1 = scr.get_em1(qpoint)
print(em1)
def itest_g0w0_flow(fwp, tvars):
"""Test flow for G0W0 calculations."""
scf, nscf, scr, sig = make_g0w0_inputs(ngkpt=[2, 2, 2], tvars=tvars)
flow = abilab.g0w0_flow(fwp.workdir,
scf,
nscf,
scr,
sig,
manager=fwp.manager)
# Will remove output files at run-time.
flow.set_garbage_collector()
flow.build_and_pickle_dump()
for task in flow[0]:
task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
scf_task = flow[0][0]
nscf_task = flow[0][1]
scr_task = flow[0][2]
sig_task = flow[0][3]
# Test garbage)_collector
# The WFK|SCR file should have been removed because we call set_garbage_collector
assert not scf_task.outdir.has_abiext("WFK")
assert not nscf_task.outdir.has_abiext("WFK")
assert not scr_task.outdir.has_abiext("SCR")
assert not scr_task.outdir.has_abiext("SUS")
# The sigma task should produce a SIGRES file.
sigfile = sig_task.outdir.list_filepaths(wildcard="*SIGRES.nc")[0]
assert sigfile
with abilab.abiopen(sigfile) as sigres:
assert sigres.nsppol == 1
# Test SigmaTask inspect method
#if has_matplotlib
#sig_task.inspect(show=False)
# Test get_results for Sigma and Scr
scr_task.get_results()
sig_task.get_results()
def itest_g0w0_flow(fwp, tvars):
"""Test flow for G0W0 calculations."""
scf, nscf, scr, sig = make_g0w0_inputs(ngkpt=[2, 2, 2], tvars=tvars)
flow = abilab.g0w0_flow(fwp.workdir, fwp.manager, scf, nscf, scr, sig)
flow.build_and_pickle_dump()
for task in flow[0]:
task.start_and_wait()
flow.check_status()
flow.show_status()
assert all(work.finalized for work in flow)
assert flow.all_ok
# The sigma task should produce a SIGRES file.
sigfile = flow[0][-1].outdir.list_filepaths(wildcard="*SIGRES.nc")[0]
assert sigfile
# TODO Add more tests
sigres = abilab.abiopen(sigfile)
assert sigres.nsppol == 1
def gw_flow(workdir):
inps = make_input();
manager = abilab.TaskManager.from_user_config()
flow = abilab.g0w0_flow(workdir, manager, inps[0], inps[1], inps[2], [inps[3]])
return flow