mirror of
https://github.com/triqs/dft_tools
synced 2024-08-07 04:50:00 +02:00
f994b82704
First of all, suite '_plotools' is now split into three separate suites '_plotools', '_proj_shell', '_proj_group', following the changes made into the structure of the code. Second, the two tests in 'test_projshells.py' have been fixed to conform to the recent modifications in the code and input files.
74 lines
2.2 KiB
Python
74 lines
2.2 KiB
Python
|
|
import numpy as np
|
|
import vaspio
|
|
from inpconf import ConfigParameters
|
|
from plotools import select_bands
|
|
import mytest
|
|
|
|
################################################################################
|
|
#
|
|
# TestSelectBands
|
|
#
|
|
################################################################################
|
|
class TestSelectBands(mytest.MyTestCase):
|
|
"""
|
|
Function:
|
|
|
|
def select_bands(eigvals, emin, emax)
|
|
|
|
Scenarios:
|
|
- compare output for a correct input
|
|
- **if** emin > max(eigvals) **raise** Exception
|
|
- **if** emax > min(eigvals) **raise** Exception
|
|
"""
|
|
# Scenario 1
|
|
def test_example(self):
|
|
conf_file = 'example.cfg'
|
|
pars = ConfigParameters(conf_file)
|
|
pars.parse_input()
|
|
vasp_data = vaspio.VaspData('./')
|
|
|
|
efermi = vasp_data.doscar.efermi
|
|
eigvals = vasp_data.eigenval.eigs - efermi
|
|
emin = pars.groups[0]['emin']
|
|
emax = pars.groups[0]['emax']
|
|
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
|
|
|
|
nb_min_exp = 3
|
|
nb_max_exp = 8
|
|
ib_win_exp = np.array([[[3, 8]], [[3, 8]], [[3, 7]], [[3, 7]]])
|
|
|
|
self.assertEqual(nb_min, nb_min_exp)
|
|
self.assertEqual(nb_max, nb_max_exp)
|
|
self.assertEqual(ib_win, ib_win_exp)
|
|
|
|
# Scenario 2
|
|
def test_emin_too_large(self):
|
|
conf_file = 'example.cfg'
|
|
pars = ConfigParameters(conf_file)
|
|
pars.parse_input()
|
|
vasp_data = vaspio.VaspData('./')
|
|
|
|
efermi = vasp_data.doscar.efermi
|
|
eigvals = vasp_data.eigenval.eigs - efermi
|
|
emin = 20.0
|
|
emax = 25.0
|
|
with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
|
|
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
|
|
|
|
# Scenario 3
|
|
def test_emax_too_small(self):
|
|
conf_file = 'example.cfg'
|
|
pars = ConfigParameters(conf_file)
|
|
pars.parse_input()
|
|
vasp_data = vaspio.VaspData('./')
|
|
|
|
efermi = vasp_data.doscar.efermi
|
|
eigvals = vasp_data.eigenval.eigs - efermi
|
|
emin = -50.0
|
|
emax = -55.0
|
|
with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
|
|
ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
|
|
|
|
|