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_")
# Initialize pseudos and Structure.
pseudos = abidata.pseudos("14si.pspnc")
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
kppa = scf_kppa = 1
nscf_nband = 6
nscf_ngkpt = [4, 4, 4]
nscf_shiftk = [0.1, 0.2, 0.3]
bs_loband = 2
bs_nband = nscf_nband
mbpt_sciss = 0.7
mdf_epsinf = 12
ecuteps = 2
ecut = 12
flow = abilab.Flow(workdir=workdir,
manager=options.manager,
remove=options.remove)
# BSE calculation with model dielectric function.
multi = abilab.bse_with_mdf_inputs(
structure,
pseudos,
scf_kppa,
nscf_nband,
nscf_ngkpt,
nscf_shiftk,
ecuteps,
bs_loband,
bs_nband,
mbpt_sciss,
mdf_epsinf,
ecut=ecut, #$ pawecutdg=None,
exc_type="TDA",
bs_algo="haydock",
accuracy="normal",
spin_mode="unpolarized",
smearing=None)
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
work = abilab.BseMdfWork(scf_input=multi[0],
nscf_input=multi[1],
bse_inputs=multi[2:])
#from pymatgen.io.abinit.calculations import bse_with_mdf_work
#work = bse_with_mdf_work(structure, pseudos, scf_kppa, nscf_nband, nscf_ngkpt, nscf_shiftk,
# ecuteps, bs_loband, bs_nband, mbpt_sciss, mdf_epsinf,
# accuracy="normal", spin_mode="unpolarized", smearing=None,
# charge=0.0, scf_solver=None, **extra_abivars)
flow.register_work(work)
return flow
def build_flow(options):
# Working directory (default is the name of the script with '.py' removed and "run_" replaced by "flow_")
if not options.workdir:
if os.getenv("READTHEDOCS", False):
__file__ = os.path.join(os.getcwd(), "run_ht_si_bsemdf.py")
options.workdir = os.path.basename(__file__).replace(
".py", "").replace("run_", "flow_")
# Initialize pseudos and Structure.
pseudos = abidata.pseudos("14si.pspnc")
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
kppa = scf_kppa = 1
nscf_nband = 6
nscf_ngkpt = [4, 4, 4]
nscf_shiftk = [0.1, 0.2, 0.3]
bs_loband = 2
bs_nband = nscf_nband
mbpt_sciss = 0.7 * abilab.units.eV_to_Ha
mdf_epsinf = 12
ecuteps = 2
ecut = 12
flow = flowtk.Flow(workdir=options.workdir, manager=options.manager)
# BSE calculation with model dielectric function.
multi = abilab.bse_with_mdf_inputs(
structure,
pseudos,
scf_kppa,
nscf_nband,
nscf_ngkpt,
nscf_shiftk,
ecuteps,
bs_loband,
bs_nband,
mbpt_sciss,
mdf_epsinf,
ecut=ecut, # pawecutdg=None,
exc_type="TDA",
bs_algo="haydock",
accuracy="normal",
spin_mode="unpolarized",
smearing=None)
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
work = flowtk.BseMdfWork(scf_input=multi[0],
nscf_input=multi[1],
bse_inputs=multi[2:])
flow.register_work(work)
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_")
# Initialize pseudos and Structure.
pseudos = abidata.pseudos("14si.pspnc")
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
kppa = scf_kppa = 1
nscf_nband = 6
nscf_ngkpt = [4,4,4]
nscf_shiftk = [0.1, 0.2, 0.3]
bs_loband = 2
bs_nband = nscf_nband
soenergy = 0.7
mdf_epsinf = 12
ecuteps = 2
ecut = 12
#extra_abivars = dict(
# ecut=12,
# istwfk="*1",
#)
flow = abilab.Flow(workdir=workdir, manager=options.manager)
# BSE calculation with model dielectric function.
multi = abilab.bse_with_mdf_inputs(
structure, pseudos,
scf_kppa, nscf_nband, nscf_ngkpt, nscf_shiftk,
ecuteps, bs_loband, bs_nband, soenergy, mdf_epsinf,
ecut=ecut,#$ pawecutdg=None,
exc_type="TDA", bs_algo="haydock", accuracy="normal", spin_mode="unpolarized",
smearing=None)
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
work = abilab.BseMdfWork(scf_input=multi[0], nscf_input=multi[1], bse_inputs=multi[2:])
#from pymatgen.io.abinit.calculations import bse_with_mdf_work
#work = bse_with_mdf_work(structure, pseudos, scf_kppa, nscf_nband, nscf_ngkpt, nscf_shiftk,
# ecuteps, bs_loband, bs_nband, soenergy, mdf_epsinf,
# accuracy="normal", spin_mode="unpolarized", smearing=None,
# charge=0.0, scf_solver=None, **extra_abivars)
flow.register_work(work)
return flow
def build_flow(options):
# 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 pseudos and Structure.
pseudos = abidata.pseudos("14si.pspnc")
structure = abilab.Structure.from_file(abidata.cif_file("si.cif"))
kppa = scf_kppa = 1
nscf_nband = 6
nscf_ngkpt = [4, 4, 4]
nscf_shiftk = [0.1, 0.2, 0.3]
bs_loband = 2
bs_nband = nscf_nband
mbpt_sciss = 0.7 * abilab.units.eV_to_Ha
mdf_epsinf = 12
ecuteps = 2
ecut = 12
flow = flowtk.Flow(workdir=options.workdir, manager=options.manager)
# BSE calculation with model dielectric function.
multi = abilab.bse_with_mdf_inputs(
structure, pseudos,
scf_kppa, nscf_nband, nscf_ngkpt, nscf_shiftk,
ecuteps, bs_loband, bs_nband, mbpt_sciss, mdf_epsinf,
ecut=ecut,# pawecutdg=None,
exc_type="TDA", bs_algo="haydock", accuracy="normal", spin_mode="unpolarized",
smearing=None)
#smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None)
work = flowtk.BseMdfWork(scf_input=multi[0], nscf_input=multi[1], bse_inputs=multi[2:])
flow.register_work(work)
return flow