def input_scf_phonon_si_low():
pseudos = abidata.pseudos("14si.pspnc")
structure = get_si_structure()
scf_in = scf_for_phonons(structure, pseudos, kppa=100, ecut=4, spin_mode="unpolarized", accuracy="low",
smearing=None)
return scf_in
def input_scf_phonon_si_low():
pseudos = abidata.pseudos("14si.pspnc")
structure = get_si_structure()
scf_in = scf_for_phonons(structure, pseudos, kppa=100, ecut=4, spin_mode="unpolarized", accuracy="low",
smearing=None)
return scf_in
def test_scf_for_phonons(self):
"""Testing scf_for_phonons."""
from abipy.abio.factories import scf_for_phonons
scf_inp = scf_for_phonons(self.si_structure,
self.si_pseudo,
kppa=1000,
ecut=3)
scf_inp.abivalidate()
def input_scf_phonon_gan_low():
pseudos = [abidata.pseudos("31ga.pspnc").pseudo_with_symbol('Ga'),
abidata.pseudos("7n.pspnc").pseudo_with_symbol('N')]
structure = get_gan_structure()
scf_in = scf_for_phonons(structure, pseudos, kppa=100, ecut=4, spin_mode="unpolarized", accuracy="low",
smearing=None)
return scf_in
def input_scf_phonon_gan_low():
pseudos = [abidata.pseudos("31ga.pspnc").pseudo_with_symbol('Ga'),
abidata.pseudos("7n.pspnc").pseudo_with_symbol('N')]
structure = get_gan_structure()
scf_in = scf_for_phonons(structure, pseudos, kppa=100, ecut=4, spin_mode="unpolarized", accuracy="low",
smearing=None)
return scf_in
def test_scf_for_phonons(self):
"""Testing scf_for_phonons."""
from abipy.abio.factories import scf_for_phonons
scf_inp = scf_for_phonons(self.si_structure, self.si_pseudo, kppa=1000, ecut=3)
self.abivalidate_input(scf_inp)
if False:
with open('scf_for_phonons.json', mode='w') as fp:
json.dump(scf_inp.as_dict(), fp, indent=2)
self.assert_input_equality('scf_for_phonons.json', scf_inp)
factory_obj = ScfForPhononsFactory(self.si_structure, self.si_pseudo, kppa=1000, ecut=3)
self.assertMSONable(factory_obj)
scf_inp_obj = factory_obj.build_input(scf_inp)
self.assert_input_equality('scf_for_phonons.json', scf_inp_obj)
def test_scf_for_phonons(self):
"""Testing scf_for_phonons."""
from abipy.abio.factories import scf_for_phonons
scf_inp = scf_for_phonons(self.si_structure, self.si_pseudo, kppa=1000, ecut=3)
self.abivalidate_input(scf_inp)
if False:
print("Updating json reference files.")
#with open('scf_for_phonons.json', mode='w') as fp:
# json.dump(scf_inp.as_dict(), fp, indent=2)
self.assert_input_equality('scf_for_phonons.json', scf_inp)
factory_obj = ScfForPhononsFactory(self.si_structure, self.si_pseudo, kppa=1000, ecut=3)
self.assertMSONable(factory_obj)
scf_inp_obj = factory_obj.build_input(scf_inp)
self.assert_input_equality('scf_for_phonons.json', scf_inp_obj)
def AbinitNscfTasks(structure,
kpoints,
ecut,
nscf_bands,
nscf_kpoints=None,
**kwargs):
from abipy.core.structure import Structure
from abipy.abio.factories import scf_for_phonons
from pymatgen.core.units import bohr_to_ang
#extract pseudos
pseudo_list = []
for atype, (mass, pseudo) in structure['atypes'].items():
pseudo_list.append(pseudo)
pseudo_table = kwargs.pop("pseudo_table", pseudo_list)
#create a PwInput file just to read the ibrav from structure
qe_input = PwIn.from_structure_dict(structure)
lattice, coords, species = qe_input.get_cell()
lattice = [[col * bohr_to_ang for col in row] for row in lattice]
structure = Structure(lattice, species, coords)
#create an AbinitInput file from structure
spin_mode = kwargs.pop('spin_mode', 'unpolarized')
smearing = kwargs.pop('smearing', 'nosmearing')
inp = scf_for_phonons(structure,
pseudo_table,
spin_mode=spin_mode,
smearing=smearing,
ecut=ecut / 2)
return AbinitNscfTasksFromAbinitInput(inp,
kpoints,
ecut,
nscf_bands,
nscf_kpoints=nscf_kpoints,
**kwargs)