def phonons_from_gsinput(gs_inp, ph_ngqpt=None, with_ddk=True, with_dde=True, with_bec=False, ph_tol=None, ddk_tol=None,
dde_tol=None):
"""
Returns a :class:`AbinitInput` for performing phonon calculations.
GS input + the input files for the phonon calculation.
"""
gs_inp = gs_inp.deepcopy()
gs_inp.pop_irdvars()
if with_dde:
with_ddk = True
if with_bec:
with_ddk = True
with_dde = False
multi = []
if ph_ngqpt is None:
ph_ngqpt = np.array(gs_inp["ngkpt"])
qpoints = gs_inp.abiget_ibz(ngkpt=ph_ngqpt, shiftk=(0,0,0), kptopt=1).points
# Build the input files for the q-points in the IBZ.
# Response-function calculation for phonons.
for qpt in qpoints:
if np.allclose(qpt, 0):
if with_ddk:
multi_ddk = gs_inp.make_ddk_inputs(ddk_tol)
multi_ddk.add_tags(DDK)
multi.extend(multi_ddk)
if with_dde:
multi_dde = gs_inp.make_dde_inputs(dde_tol)
multi_dde.add_tags(DDE)
multi.extend(multi_dde)
elif with_bec:
multi_bec = gs_inp.make_bec_inputs(ph_tol)
multi_bec.add_tags(BEC)
multi.extend(multi_bec)
continue
multi_ph_q = gs_inp.make_ph_inputs_qpoint(qpt, ph_tol)
multi_ph_q.add_tags(PH_Q_PERT)
multi.extend(multi_ph_q)
multi = MultiDataset.from_inputs(multi)
multi.add_tags(PHONON)
#FIXME for the time being there could be problems in mergeddb if the kpoints grid is gamma centered or if
# if the grid is odd. Remove when mergeddb is fixed
multi.set_vars(kptopt=3)
return multi
def phonons_from_gsinput(gs_inp, ph_ngqpt=None, with_ddk=True, with_dde=True, with_bec=False, ph_tol=None, ddk_tol=None,
dde_tol=None):
"""
Returns a :class:`AbinitInput` for performing phonon calculations.
GS input + the input files for the phonon calculation.
"""
if with_dde:
with_ddk = True
if with_bec:
with_ddk = True
with_dde = False
if ph_ngqpt is None:
qpoints = gs_inp.abiget_ibz().points
else:
qpoints = gs_inp.abiget_ibz(ngkpt=ph_ngqpt, shiftk=(0,0,0), kptopt=1).points
# Build the input files for the q-points in the IBZ.
# Response-function calculation for phonons.
multi = []
for qpt in qpoints:
if np.allclose(qpt, 0):
if with_ddk:
multi_ddk = gs_inp.make_ddk_inputs(ddk_tol)
multi_ddk.add_tags(DDK)
multi.extend(multi_ddk)
if with_dde:
multi_dde = gs_inp.make_dde_inputs(dde_tol)
multi_dde.add_tags(DDE)
multi.extend(multi_dde)
elif with_bec:
multi_bec = gs_inp.make_bec_inputs(ph_tol)
multi_bec.add_tags(BEC)
multi.extend(multi_bec)
continue
multi_ph_q = gs_inp.make_ph_inputs_qpoint(qpt, ph_tol)
multi_ph_q.add_tags(PH_Q_PERT)
multi.extend(multi_ph_q)
multi = MultiDataset.from_inputs(multi)
multi.add_tags(PHONON)
return multi
def scf_piezo_elastic_inputs(structure, pseudos, kppa, ecut=None, pawecutdg=None, scf_nband=None,
accuracy="normal", spin_mode="polarized",
smearing="fermi_dirac:0.1 eV", charge=0.0, scf_algorithm=None, ddk_tol=None, rf_tol=None):
"""
Returns a :class:`AbinitInput` for performing elastic and piezoelectric constants calculations.
GS input + the input files for the elastic and piezoelectric constants calculation.
Args:
structure: :class:`Structure` object.
pseudos: List of filenames or list of :class:`Pseudo` objects or :class:`PseudoTable` object.
kppa: Defines the sampling used for the SCF run.
ecut: cutoff energy in Ha (if None, ecut is initialized from the pseudos according to accuracy)
pawecutdg: cutoff energy in Ha for PAW double-grid (if None, pawecutdg is initialized from the
pseudos according to accuracy)
scf_nband: Number of bands for SCF run. If scf_nband is None, nband is automatically initialized
from the list of pseudos, the structure and the smearing option.
accuracy: Accuracy of the calculation.
spin_mode: Spin polarization.
smearing: Smearing technique.
charge: Electronic charge added to the unit cell.
scf_algorithm: Algorithm used for solving of the SCF cycle.
ddk_tol
"""
# Build the input file for the GS run.
gs_inp = AbinitInput(structure=structure, pseudos=pseudos)
# Set the cutoff energies.
gs_inp.set_vars(_find_ecut_pawecutdg(ecut, pawecutdg, gs_inp.pseudos))
ksampling = aobj.KSampling.automatic_density(gs_inp.structure, kppa, chksymbreak=0, shifts=(0.0, 0.0, 0.0))
gs_inp.set_vars(ksampling.to_abivars())
gs_inp.set_vars(tolvrs=1.0e-18)
scf_electrons = aobj.Electrons(spin_mode=spin_mode, smearing=smearing, algorithm=scf_algorithm,
charge=charge, nband=None, fband=None)
if scf_electrons.nband is None:
scf_electrons.nband = _find_scf_nband(structure, gs_inp.pseudos, scf_electrons)
gs_inp.set_vars(scf_electrons.to_abivars())
all_inps = [gs_inp]
# Add the ddk input
ddk_inp = gs_inp.deepcopy()
ddk_inp.set_vars(
rfelfd=2, # Activate the calculation of the d/dk perturbation
rfdir=(1,1,1), # All directions
nqpt=1, # One wavevector is to be considered
qpt=(0, 0, 0), # q-wavevector.
kptopt=2, # Take into account time-reversal symmetry.
iscf=-3, # The d/dk perturbation must be treated in a non-self-consistent way
)
if ddk_tol is None:
ddk_tol = {"tolwfr": 1.0e-20}
if len(ddk_tol) != 1 or any(k not in _tolerances for k in ddk_tol):
raise ValueError("Invalid tolerance: {}".format(ddk_tol))
ddk_inp.pop_tolerances()
ddk_inp.set_vars(ddk_tol)
ddk_inp.add_tags(DDK)
all_inps.append(ddk_inp)
# Add the Response Function calculation
rf_inp = gs_inp.deepcopy()
rf_inp.set_vars(rfphon=1, # Atomic displacement perturbation
rfatpol=(1,len(gs_inp.structure)), # Perturbation of all atoms
rfstrs=3, # Do the strain perturbations
rfdir=(1,1,1), # All directions
nqpt=1, # One wavevector is to be considered
qpt=(0, 0, 0), # q-wavevector.
kptopt=2, # Take into account time-reversal symmetry.
iscf=7, # The d/dk perturbation must be treated in a non-self-consistent way
)
if rf_tol is None:
rf_tol = {"tolvrs": 1.0e-12}
if len(rf_tol) != 1 or any(k not in _tolerances for k in rf_tol):
raise ValueError("Invalid tolerance: {}".format(rf_tol))
rf_inp.pop_tolerances()
rf_inp.set_vars(rf_tol)
rf_inp.add_tags([DFPT, STRAIN])
all_inps.append(rf_inp)
return MultiDataset.from_inputs(all_inps)
