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# fmt: off
import io
import re
import numpy as np
import pytest
from ase.build import bulk
from ase.io import write
from ase.io.elk import parse_elk_eigval, read_elk
from ase.units import Bohr, Hartree
def test_elk_in():
atoms = bulk('Si')
buf = io.StringIO()
write(buf, atoms, format='elk-in', parameters={'mockparameter': 17})
text = buf.getvalue()
print(text)
assert 'avec' in text
assert re.search(r'mockparameter\s+17\n', text, re.M)
mock_elk_eigval_out = """
2 : nkpt
3 : nstsv
1 0.0 0.0 0.0 : k-point, vkl
(state, eigenvalue and occupancy below)
1 -1.0 2.0
2 -0.5 1.5
3 1.0 0.0
2 0.0 0.1 0.2 : k-point, vkl
(state, <blah blah>)
1 1.0 1.9
2 1.1 1.8
3 1.2 1.7
"""
def test_parse_eigval():
fd = io.StringIO(mock_elk_eigval_out)
dct = dict(parse_elk_eigval(fd))
eig = dct['eigenvalues'] / Hartree
occ = dct['occupations']
kpts = dct['ibz_kpoints']
assert len(eig) == 1
assert len(occ) == 1
assert pytest.approx(eig[0]) == [[-1.0, -0.5, 1.0], [1.0, 1.1, 1.2]]
assert pytest.approx(occ[0]) == [[2.0, 1.5, 0.0], [1.9, 1.8, 1.7]]
assert pytest.approx(kpts) == [[0., 0., 0.], [0.0, 0.1, 0.2]]
elk_geometry_out = """
scale
1.0
scale1
1.0
scale2
1.0
scale3
1.0
avec
1.0 0.1 0.2
0.3 2.0 0.4
0.5 0.6 3.0
atoms
1 : nspecies
'Si.in' : spfname
2 : natoms; atpos, bfcmt below
0.1 0.2 0.3 0.0 0.0 0.0
0.4 0.5 0.6 0.0 0.0 0.0
"""
def test_read_elk():
atoms = read_elk(io.StringIO(elk_geometry_out))
assert str(atoms.symbols) == 'Si2'
assert all(atoms.pbc)
assert atoms.cell / Bohr == pytest.approx(np.array([
[1.0, 0.1, 0.2],
[0.3, 2.0, 0.4],
[0.5, 0.6, 3.0],
]))
assert atoms.get_scaled_positions() == pytest.approx(np.array([
[0.1, 0.2, 0.3],
[0.4, 0.5, 0.6],
]))
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