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 = flowtk.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 = flowtk.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 raman_work(structure, pseudos, shiftk, paral_kgb=1):
# Generate 3 different input files for computing optical properties with BSE.
# Global variables
global_vars = dict(
ecut=8,
istwfk="*1",
chksymbreak=0,
#nstep=4,
nstep=10,
paral_kgb=paral_kgb,
)
# GS run
scf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
scf_inp.set_vars(global_vars)
scf_inp.set_kmesh(ngkpt=[2, 2, 2], shiftk=shiftk)
scf_inp["tolvrs"] = 1e-6
# NSCF run
nscf_inp = abilab.AbinitInput(structure, pseudos=pseudos)
nscf_inp.set_vars(global_vars)
nscf_inp.set_kmesh(ngkpt=[2, 2, 2], shiftk=shiftk)
nscf_inp.set_vars(
tolwfr=1e-8,
nband=12,
nbdbuf=4,
iscf=-2,
)
# BSE run with Model dielectric function and Haydock (only resonant + W + v)
# Note that SCR file is not needed here
bse_inp = abilab.AbinitInput(structure, pseudos=pseudos)
bse_inp.set_vars(global_vars)
bse_inp.set_kmesh(ngkpt=[2, 2, 2], shiftk=shiftk)
bse_inp.set_vars(
optdriver=99,
ecutwfn=global_vars["ecut"],
ecuteps=3,
inclvkb=2,
bs_algorithm=2, # Haydock
bs_haydock_niter=4, # No. of iterations for Haydock
bs_exchange_term=1,
bs_coulomb_term=21, # Use model W and full W_GG.
mdf_epsinf=12.0,
bs_calctype=1, # Use KS energies and orbitals to construct L0
mbpt_sciss="0.8 eV",
bs_coupling=0,
bs_loband=2,
nband=6,
#bs_freq_mesh="0 10 0.1 eV",
bs_hayd_term=0, # No terminator
)
# Build the work representing a BSE run with model dielectric function.
return flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp)
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_")
flow = flowtk.Flow(workdir=workdir)
for nk in [4, 6, 8]:
scf_inp, nscf_inp, bse_inp = make_scf_nscf_bse_inputs(ngkpt=3 * [nk], ecut=6, ecuteps=3)
work = flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp)
flow.register_work(work)
return flow
def build_bse_flow(options):
"""
Build a flow to solve the BSE with default parameters.
Args:
options: Command line options.
Return:
Flow object.
"""
workdir = options.workdir if (options and options.workdir) else "flow_bse"
flow = flowtk.Flow(workdir=workdir)
# Build a Work for BSE calculation with the model dielectric function ...
scf_inp, nscf_inp, bse_inp = make_scf_nscf_bse_inputs()
work = flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp)
# and add it to the flow
flow.register_work(work)
return flow
def build_bse_kconv_flow(options):
"""
Build a flow to analyze the convergence of the BSE spectrum wrt k-point sampling.
Args:
options: Command line options.
Return:
Flow object.
"""
workdir = options.workdir if (options
and options.workdir) else "flow_bse_kconv"
flow = flowtk.Flow(workdir=workdir)
# 3 works with differet ngkpt.
for nk in [4, 6, 8]:
scf_inp, nscf_inp, bse_inp = make_scf_nscf_bse_inputs(ngkpt=3 * [nk],
ecut=6,
ecuteps=3)
work = flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp)
flow.register_work(work)
return flow
def build_bse_metallicW_flow(options):
"""
Build a flow to solve the BSE with metallic screening.
Note the value of `mdf_epsinf`.
Args:
options: Command line options.
Return:
Flow object.
"""
workdir = options.workdir if (
options and options.workdir) else "flow_bse_metallicW"
flow = flowtk.Flow(workdir=workdir)
# Model dielectric function with metallic screening
scf_inp, nscf_inp, bse_inp = make_scf_nscf_bse_inputs(ngkpt=(4, 4, 4),
ecut=6,
ecuteps=3,
mdf_epsinf=1.0e+12)
flow.register_work(flowtk.BseMdfWork(scf_inp, nscf_inp, bse_inp))
return flow
