mirror of
https://github.com/triqs/dft_tools
synced 2024-11-12 17:13:48 +01:00
5c3b3d0b8d
Tests for 'select_bands()' and class 'ProjectorShell' have been added. The function and class methods have been fixed accordingly to pass the tests.
57 lines
1.8 KiB
Python
57 lines
1.8 KiB
Python
|
|
import numpy as np
|
|
import vaspio
|
|
from inpconf import ConfigParameters
|
|
from plotools import select_bands, ProjectorShell
|
|
import mytest
|
|
|
|
################################################################################
|
|
#
|
|
# TestProjectorShell
|
|
#
|
|
################################################################################
|
|
class TestProjectorShell(mytest.MyTestCase):
|
|
"""
|
|
Class:
|
|
|
|
ProjectorShell(sh_pars, proj_raw)
|
|
|
|
Scenarios:
|
|
- compare output for a correct input
|
|
"""
|
|
# 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)
|
|
|
|
proj_sh = ProjectorShell(pars.shells[0], vasp_data.plocar.plo)
|
|
|
|
proj_sh.select_projectors(ib_win, nb_min, nb_max)
|
|
|
|
testout = 'projshells.out.test'
|
|
nion, ns, nk, nbtot, nlm = proj_sh.proj_win.shape
|
|
with open(testout, 'wt') as f:
|
|
f.write("pars: %s\n"%(pars.shells[0]))
|
|
for ion in xrange(nion):
|
|
for isp in xrange(ns):
|
|
for ik in xrange(nk):
|
|
ib1 = ib_win[ik, 0, 0]
|
|
ib2 = ib_win[ik, 0, 1]
|
|
f.write("%i %i\n"%(ib1, ib2))
|
|
for ib in xrange(ib2 - nb_min + 1):
|
|
for ilm in xrange(nlm):
|
|
p = proj_sh.proj_win[ion, isp, ik, ib, ilm]
|
|
f.write("%5i %s\n"%(ilm+1, p))
|
|
|
|
expected_file = 'projshells.out'
|
|
self.assertFileEqual(testout, expected_file)
|
|
|