def test_projector(self):
print("TEST PROJ")
sys.stdout.flush()
# test ae projections
wf1 = Wavefunction.from_directory(".", False)
basis = Wavefunction.from_directory(".", False)
pr = Projector(wf1, basis)
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
generator = Projector.setup_multiple_projections(".", [".", "."])
for wf_dir, wf in generator:
wf.defect_band_analysis(4, 10, spinpol=True)
wf1 = Wavefunction.from_directory(".", False)
basis = Wavefunction.from_directory(".", False)
pr = Projector(wf1, basis, "aug_recip")
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
wf1 = Wavefunction.from_directory(".", False)
basis = Wavefunction.from_directory(".", False)
pr = Projector(wf1, basis, "realspace")
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
with assert_raises(ValueError):
pr.proportion_conduction(100)
pr.proportion_conduction(-1)
def test_projector(self):
print("TEST PROJ")
sys.stdout.flush()
# test ae projections
wf1 = Wavefunction.from_directory('.', False)
basis = Wavefunction.from_directory('.', False)
pr = Projector(wf1, basis)
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
generator = Projector.setup_multiple_projections('.', ['.', '.'])
for wf_dir, wf in generator:
wf.defect_band_analysis(4, 10, spinpol=True)
wf1 = Wavefunction.from_directory('.', False)
basis = Wavefunction.from_directory('.', False)
pr = Projector(wf1, basis, 'aug_recip')
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
wf1 = Wavefunction.from_directory('.', False)
basis = Wavefunction.from_directory('.', False)
pr = Projector(wf1, basis, 'realspace')
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
def test_projector_gz(self):
print("TEST PROJGZ")
sys.stdout.flush()
# test ae projections
wf1 = Wavefunction.from_files("CONTCAR", "WAVECAR2.gz", "POTCAR",
"vasprun.xml", False)
basis = Wavefunction.from_directory(".", False)
pr = Projector(wf1, basis)
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
if b < 6:
assert_almost_equal(v, 1, decimal=4)
assert_almost_equal(c, 0, decimal=8)
else:
assert_almost_equal(v, 0, decimal=8)
assert_almost_equal(c, 1, decimal=4)
generator = Projector.setup_multiple_projections(".", [".", "."])
for wf_dir, wf in generator:
wf.defect_band_analysis(4, 10, spinpol=True)
def test_offsite(self):
Projector = DummyProjector
print("TEST OFFSITE")
sys.stdout.flush()
wf1 = Wavefunction.from_directory("nosym", False)
basis = Wavefunction.from_directory("nosym", False)
print("ENCUT", wf1.encut, basis.encut)
pr = Projector(wf1, basis)
test_vals = {}
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
print("CHECK_VALS", v, c)
test_vals[b] = (v, c)
for b in range(wf1.nband // 2):
if b < 6:
assert_almost_equal(test_vals[b][0], 1, decimal=2)
assert_almost_equal(test_vals[b][1], 0, decimal=4)
else:
assert_almost_equal(test_vals[b][0], 0, decimal=4)
assert_almost_equal(test_vals[b][1], 1, decimal=2)
generator = Projector.setup_multiple_projections(".", [".", "."])
for wf_dir, wf in generator:
wf.defect_band_analysis(4, 10, spinpol=True)
wf1 = Wavefunction.from_directory("nosym", False)
basis = Wavefunction.from_directory("nosym", False)
print("ENCUT", wf1.encut, basis.encut)
pr = Projector(wf1, basis, "aug_recip")
test_vals = {}
for b in range(wf1.nband):
v, c = pr.proportion_conduction(b)
print("CHECK_VALS", v, c)
test_vals[b] = (v, c)
for b in range(wf1.nband // 2):
if b < 6:
assert_almost_equal(test_vals[b][0], 1, decimal=2)
assert_almost_equal(test_vals[b][1], 0, decimal=4)
else:
assert_almost_equal(test_vals[b][0], 0, decimal=4)
assert_almost_equal(test_vals[b][1], 1, decimal=2)
def setup(self):
os.chdir(os.path.join(MODULE_DIR, '../../../test_files'))
generator = Projector.setup_multiple_projections('.', ['.', '.'])
self.bes = BasisExpansion.makeit(generator)
def setup(self):
os.chdir(os.path.join(MODULE_DIR, '../../../test_files'))
generator = Projector.setup_multiple_projections('.', ['.', '.'])
self.bcs = BulkCharacter.makeit(generator)