def run(name):
Calculator = get_calculator(name)
par = required.get(name, {})
calc = Calculator(
label=name + '_bandgap',
xc='PBE',
# abinit, aims, elk - do not recognize the syntax below:
# https://trac.fysik.dtu.dk/projects/ase/ticket/98
# kpts={'size': kpts, 'gamma': True}, **par)
kpts=kpts,
**par)
si = bulk('Si', crystalstructure='diamond', a=5.43)
si.calc = calc
si.get_potential_energy()
print(name, get_band_gap(si.calc))
del si.calc
# test spin-polarization
calc = Calculator(
label=name + '_bandgap_spinpol',
xc='PBE',
# abinit, aims, elk - do not recognize the syntax below:
# https://trac.fysik.dtu.dk/projects/ase/ticket/98
# kpts={'size': kpts, 'gamma': True}, **par)
kpts=kpts,
**par)
si.set_initial_magnetic_moments([-0.1, 0.1])
# this should not be necessary in the new ase interface standard ...
if si.get_initial_magnetic_moments().any(): # spin-polarization
if name == 'aims':
calc.set(spin='collinear')
if name == 'elk':
calc.set(spinpol=True)
si.set_calculator(calc)
si.get_potential_energy()
print(name, get_band_gap(si.calc))
def run(name):
Calculator = get_calculator(name)
par = required.get(name, {})
calc = Calculator(label=name + '_bandgap', xc='PBE',
kpts=kpts, **par)
# abinit, aims, elk - do not recognize the syntax below:
# https://trac.fysik.dtu.dk/projects/ase/ticket/98
#kpts={'size': kpts, 'gamma': True}, **par)
si = bulk('Si', crystalstructure='diamond', a=5.43)
si.calc = calc
e = si.get_potential_energy()
print(name, get_band_gap(si.calc))
del si.calc
# test spin-polarization
calc = Calculator(label=name + '_bandgap_spinpol', xc='PBE',
kpts=kpts, **par)
# abinit, aims, elk - do not recognize the syntax below:
# https://trac.fysik.dtu.dk/projects/ase/ticket/98
#kpts={'size': kpts, 'gamma': True}, **par)
si.set_initial_magnetic_moments([-0.1, 0.1])
# this should not be neccesary in the new ase interface standard ...
if si.get_initial_magnetic_moments().any(): # spin-polarization
if name == 'aims':
calc.set(spin='collinear')
if name == 'elk':
calc.set(spinpol=True)
si.set_calculator(calc)
e = si.get_potential_energy()
print(name, get_band_gap(si.calc))
def test(e_skn):
c = Calculator(e_skn)
if c.ns == 1:
result = [get_band_gap(c), get_band_gap(c, True)]
else:
result = [get_band_gap(c), get_band_gap(c, True),
get_band_gap(c, False, 0), get_band_gap(c, True, 0),
get_band_gap(c, False, 1), get_band_gap(c, True, 1)]
print(result)
return result
def test(e_skn):
c = Calculator(e_skn)
if c.ns == 1:
result = [get_band_gap(c), get_band_gap(c, True)]
else:
result = [
get_band_gap(c),
get_band_gap(c, True),
get_band_gap(c, False, 0),
get_band_gap(c, True, 0),
get_band_gap(c, False, 1),
get_band_gap(c, True, 1)
]
print(result)
return result
from ase.dft.bandgap import get_band_gap
class Test:
def get_ibz_k_points(self):
return [(0, 0, 0)]
def get_number_of_spins(self):
return 2
def get_eigenvalues(self, kpt, spin):
return [-10, spin, spin + 2.0]
def get_fermi_level(self):
return 0.5
gaps = [2, 11, 1, 2, 11, 2]
calc = Test()
for direct in [0, 1]:
for spin in [0, 1, None]:
gap, k1, k2 = get_band_gap(calc, direct, spin)
assert gap == gaps.pop(0)
