mirror of
https://github.com/triqs/dft_tools
synced 2024-10-31 19:23:45 +01:00
72 lines
2.5 KiB
Python
72 lines
2.5 KiB
Python
|
|
import os
|
|
import rpath
|
|
_rpath = os.path.dirname(rpath.__file__) + '/'
|
|
|
|
import numpy as np
|
|
from triqs_dft_tools.converters.plovasp.vaspio import VaspData
|
|
from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
|
|
from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
|
|
from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
|
|
from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
|
|
import mytest
|
|
|
|
################################################################################
|
|
#
|
|
# TestSelectBands
|
|
#
|
|
################################################################################
|
|
class TestSelectBands(mytest.MyTestCase):
|
|
"""
|
|
Function:
|
|
|
|
def ProjectorGroup.select_bands(eigvals)
|
|
|
|
Scenarios:
|
|
- compare output for a correct input
|
|
- **if** emin > max(eigvals) **raise** Exception
|
|
- **if** emax > min(eigvals) **raise** Exception
|
|
"""
|
|
def setUp(self):
|
|
conf_file = _rpath + 'simple.cfg'
|
|
self.pars = ConfigParameters(conf_file)
|
|
self.pars.parse_input()
|
|
vasp_data = VaspData(_rpath + 'simple/')
|
|
self.el_struct = ElectronicStructure(vasp_data)
|
|
|
|
efermi = self.el_struct.efermi
|
|
self.eigvals = self.el_struct.eigvals - efermi
|
|
struct = self.el_struct.structure
|
|
kmesh = self.el_struct.kmesh
|
|
|
|
self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
|
|
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
|
|
|
|
# Scenario 1
|
|
def test_correct(self):
|
|
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
|
|
|
|
nb_min_exp = 3
|
|
nb_max_exp = 8
|
|
ib_win_exp = np.array([[[3, 8]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 4]]])
|
|
|
|
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):
|
|
self.proj_gr.emin = 20.0
|
|
self.proj_gr.emax = 25.0
|
|
with self.assertRaisesRegex(Exception, "No bands inside the window"):
|
|
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
|
|
|
|
# Scenario 3
|
|
def test_emax_too_small(self):
|
|
self.proj_gr.emin = -50.0
|
|
self.proj_gr.emax = -55.0
|
|
with self.assertRaisesRegex(Exception, "Energy window does not overlap"):
|
|
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
|
|
|
|
|