1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
|
def test_dos():
from ase.atoms import Atoms
from ase.calculators.singlepoint import SinglePointDFTCalculator
from ase.calculators.singlepoint import SinglePointKPoint
from ase.dft.dos import DOS
atoms = Atoms('H')
eFermi = [0, 1]
kpts = [SinglePointKPoint(1, 0, 0), SinglePointKPoint(1, 1, 0)]
kpts[0].eps_n = [-2, -1, 1]
kpts[0].f_n = [1, 0, 0]
kpts[1].eps_n = [-2.5, -1.5, 0.5]
kpts[1].f_n = [1, 0, 0]
calc = SinglePointDFTCalculator(atoms, efermi=eFermi)
calc.kpts = kpts
DOS(calc)
# Maybe actually assert something?
|
