def gen_test_data(datadir: str, params_fd: dict, supercell):
from gpaw.elph.electronphonon import ElectronPhononCoupling
params_gs = copy.deepcopy(params_fd)
atoms = Cluster(ase.build.bulk('C'))
calc_gs = GPAW(**params_gs)
atoms.calc = calc_gs
atoms.get_potential_energy()
atoms.calc.write("gs.gpw", mode="all")
# Make sure the real space grid matches the original.
# (basically we multiply the number of grid points in each dimension by the supercell dimension)
params_fd['gpts'] = calc_gs.wfs.gd.N_c * list(supercell)
if 'h' in params_fd:
del params_fd['h']
del calc_gs
if world.rank == 0:
os.makedirs(datadir, exist_ok=True)
calc_fd = GPAW(**params_fd)
elph = ElectronPhononCoupling(atoms,
calc=calc_fd,
supercell=supercell,
calculate_forces=True,
name=f'{datadir}/elph')
elph.run()
calc_fd.wfs.gd.comm.barrier()
elph = ElectronPhononCoupling(atoms, calc=calc_fd, supercell=supercell)
elph.set_lcao_calculator(calc_fd)
elph.calculate_supercell_matrix(dump=1)
def elph_do_supercell_matrix(log, calc, supercell):
from gpaw.elph.electronphonon import ElectronPhononCoupling
# calculate_supercell_matrix breaks if parallelized over domains so parallelize over kpt instead
# (note: it prints messages from all processes but it DOES run faster with more processes)
supercell_atoms = GPAW('supercell.eq.gpw', txt=log, parallel={'domain': (1,1,1), 'band': 1, 'kpt': world.size}).get_atoms()
elph = ElectronPhononCoupling(calc.atoms, supercell=supercell, calc=supercell_atoms.calc)
elph.set_lcao_calculator(supercell_atoms.calc)
# to initialize bfs.M_a
ensure_gpaw_setups_initialized(supercell_atoms.calc, supercell_atoms)
elph.calculate_supercell_matrix(dump=1)
world.barrier()
def main__brute_gpw(structure_path, supercell, log):
from gpaw.elph.electronphonon import ElectronPhononCoupling
from gpaw import GPAW
calc = GPAW(structure_path)
supercell_atoms = make_gpaw_supercell(calc, supercell, txt=log)
# NOTE: confusingly, Elph wants primitive atoms, but a calc for the supercell
elph = ElectronPhononCoupling(calc.atoms, calc=supercell_atoms.calc, supercell=supercell, calculate_forces=True)
elph.run()
supercell_atoms.calc.wfs.gd.comm.barrier()
elph = ElectronPhononCoupling(calc.atoms, calc=supercell_atoms.calc, supercell=supercell)
elph.set_lcao_calculator(supercell_atoms.calc)
elph.calculate_supercell_matrix(dump=1)
return
'basis': 'dzp',
'symmetry': {
'point_group': False
},
'xc': 'PBE'
}
elph_calc = GPAW(**parameters)
atoms.set_calculator(elph_calc)
atoms.get_potential_energy()
gamma_bands = elph_calc.wfs.kpt_u[0].C_nM
elph = ElectronPhononCoupling(atoms,
elph_calc,
supercell=supercell,
calculate_forces=True)
elph.run()
parameters['parallel'] = {'domain': 1}
elph_calc = GPAW(**parameters)
elph = ElectronPhononCoupling(atoms, calc=None, supercell=supercell)
elph.set_lcao_calculator(elph_calc)
elph.calculate_supercell_matrix(dump=1)
ph = Phonons(atoms=atoms, name='phonons', supercell=supercell, calc=None)
ph.read()
kpts = [[0, 0, 0]]
frequencies, modes = ph.band_structure(kpts, modes=True)
c_kn = np.array([[gamma_bands[0]]])
g_qklnn = elph.bloch_matrix(c_kn=c_kn, kpts=kpts, qpts=kpts, u_ql=modes)