def test_normion_true(self):
conf_file = _rpath + 'block_matrix.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
shells = []
for sh_par in self.pars.shells:
shells.append(
ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params,
self.mock_kmesh, self.mock_struct, 0))
proj_gr = ProjectorGroup(self.pars.groups[0], shells,
self.mock_eigvals)
proj_gr.normion = True
block_maps, ndim = proj_gr.get_block_matrix_map()
ndim_exp = 5
block_maps_exp = [[{
'bmat_range': (0, 5),
'shell_ion': (0, 0)
}], [{
'bmat_range': (0, 5),
'shell_ion': (0, 1)
}], [{
'bmat_range': (0, 3),
'shell_ion': (1, 0)
}], [{
'bmat_range': (0, 3),
'shell_ion': (1, 1)
}]]
self.assertEqual(ndim, ndim_exp)
self.assertEqual(block_maps, block_maps_exp)
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.assertRaisesRegexp(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.assertRaisesRegexp(Exception, "Energy window does not overlap"):
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
def setUp(self):
conf_file = _rpath + 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = VaspData(_rpath + 'one_site/')
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)
def test_compl(self):
self.pars.groups[0]['complement'] = True
self.pars.groups[0]['bands'] = [10, 25]
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh],
self.eigvals)
self.proj_gr.orthogonalize()
self.proj_gr.calc_complement(self.eigvals)
temp = self.proj_gr.normion
self.proj_gr.normion = False
block_maps, ndim = self.proj_gr.get_block_matrix_map()
self.proj_gr.normion = temp
_, ns, nk, _, _ = self.proj_gr.shells[0].proj_win.shape
# Note that 'ns' and 'nk' are the same for all shells
for isp in range(ns):
for ik in range(nk):
print(('ik', ik))
bmin = self.proj_gr.ib_win[ik, isp, 0]
bmax = self.proj_gr.ib_win[ik, isp, 1] + 1
nb = bmax - bmin
p_mat = np.zeros((ndim, nb), dtype=np.complex128)
#print(bmin,bmax,nb)
# Combine all projectors of the group to one block projector
for bl_map in block_maps:
p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range']
ish, ion = block['shell_ion']
nlm = i2 - i1 + 1
shell = self.proj_gr.shells[ish]
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp,
ik, :nlm, :nb]
overlap_L = np.dot(p_mat.conjugate().transpose(), p_mat)
overlap_N = np.dot(p_mat, p_mat.conjugate().transpose())
assert np.all(
np.abs(np.eye(overlap_N.shape[0]) - overlap_N) < 1e-13)
assert np.all(
np.abs(np.eye(overlap_L.shape[0]) - overlap_L) < 1e-13)
def test_normion_true(self):
conf_file = _rpath + 'block_matrix.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
shells = []
for sh_par in self.pars.shells:
shells.append(ProjectorShell(sh_par, self.mock_plo, self.mock_proj_params, self.mock_kmesh, self.mock_struct, 0))
proj_gr = ProjectorGroup(self.pars.groups[0], shells, self.mock_eigvals)
proj_gr.normion = True
block_maps, ndim = proj_gr.get_block_matrix_map()
ndim_exp = 5
block_maps_exp = [[{'bmat_range': (0, 5), 'shell_ion': (0, 0)}],
[{'bmat_range': (0, 5), 'shell_ion': (0, 1)}],
[{'bmat_range': (0, 3), 'shell_ion': (1, 0)}],
[{'bmat_range': (0, 3), 'shell_ion': (1, 1)}]]
self.assertEqual(ndim, ndim_exp)
self.assertEqual(block_maps, block_maps_exp)
def setUp(self):
"""
"""
conf_file = _rpath + 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = VaspData(_rpath + 'one_site/')
self.el_struct = ElectronicStructure(vasp_data)
# efermi = vasp_data.doscar.efermi
# eigvals = vasp_data.eigenval.eigs - efermi
efermi = self.el_struct.efermi
eigvals = self.el_struct.eigvals - efermi
emin, emax = self.pars.groups[0]['ewindow']
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],
eigvals)
class TestProjectorGroupTwoSite(mytest.MyTestCase):
"""
Tests for a two-site problem.
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization with NORMION = False is correct
- **test** that orthogonalization with NORMION = True is correct
"""
def setUp(self):
conf_file = _rpath + 'example_two_site.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = VaspData(_rpath + 'two_site/')
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_ortho(self):
self.proj_gr.normion = False
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_2site.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: redundant
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_2site.ref.h5'
self.assertH5FileEqual(testout, expected_file)
# Scenario 2
def test_ortho_normion(self):
self.proj_gr.normion = True
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'projortho_normion.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: redundant
self.assertEqual(overl[0, 0, ...], np.eye(5))
self.assertEqual(overl[0, 1, ...], np.eye(5))
expected_file = _rpath + 'projortho_normion.ref.h5'
self.assertH5FileEqual(testout, expected_file)
class TestProjectorGroup(mytest.MyTestCase):
"""
Class:
ProjectorGroup(sh_pars, proj_raw)
Scenarios:
- **test** that orthogonalization is correct
- **test** that NORMION = True gives the same result
"""
def setUp(self):
conf_file = _rpath + 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = VaspData(_rpath + 'one_site/')
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_ortho(self):
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
# testout = _rpath + 'projortho.out.test'
# with open(testout, 'wt') as f:
# f.write("density matrix: %s\n"%(dens_mat))
# f.write("overlap matrix: %s\n"%(overl))
testout = _rpath + 'projortho.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: seems redundant, as 'overl' is written to the file anyway
self.assertEqual(overl, np.eye(5))
# expected_file = _rpath + 'projortho.out'
expected_file = _rpath + 'projortho.out.h5'
# self.assertFileEqual(testout, expected_file)
self.assertH5FileEqual(testout, expected_file)
# Scenario 2
def test_ortho_normion(self):
self.proj_gr.normion = True
self.proj_gr.orthogonalize()
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
# testout = _rpath + 'projortho.out.test'
# with open(testout, 'wt') as f:
# f.write("density matrix: %s\n"%(dens_mat))
# f.write("overlap matrix: %s\n"%(overl))
testout = _rpath + 'projortho.test.h5'
with HDFArchive(testout, 'w') as h5test:
h5test['density_matrix'] = dens_mat
h5test['overlap_matrix'] = overl
# FIXME: seems redundant, as 'overl' is written to the file anyway
self.assertEqual(overl, np.eye(5))
# expected_file = _rpath + 'projortho.out'
# self.assertFileEqual(testout, expected_file)
expected_file = _rpath + 'projortho.out.h5'
self.assertH5FileEqual(testout, expected_file)
def test_num_bands(self):
self.pars.groups[0]['complement'] = True
err_mess = "At each band the same number"
with self.assertRaisesRegex(AssertionError, err_mess):
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh],
self.eigvals)
class TestProjectorGroupCompl(mytest.MyTestCase):
"""
Class:
ProjectorGroupCompl(sh_pars, proj_raw)
Scenarios:
- **test** that unequal number of bands at different k-points gives error
- **test** that COMLEMENT=TRUE gives orthonormal projectors
"""
def setUp(self):
conf_file = _rpath + 'example.cfg'
self.pars = ConfigParameters(conf_file)
self.pars.parse_input()
vasp_data = VaspData(_rpath + 'one_site/')
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)
def test_num_bands(self):
self.pars.groups[0]['complement'] = True
err_mess = "At each band the same number"
with self.assertRaisesRegex(AssertionError, err_mess):
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh],
self.eigvals)
def test_compl(self):
self.pars.groups[0]['complement'] = True
self.pars.groups[0]['bands'] = [10, 25]
self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh],
self.eigvals)
self.proj_gr.orthogonalize()
self.proj_gr.calc_complement(self.eigvals)
temp = self.proj_gr.normion
self.proj_gr.normion = False
block_maps, ndim = self.proj_gr.get_block_matrix_map()
self.proj_gr.normion = temp
_, ns, nk, _, _ = self.proj_gr.shells[0].proj_win.shape
# Note that 'ns' and 'nk' are the same for all shells
for isp in range(ns):
for ik in range(nk):
print(('ik', ik))
bmin = self.proj_gr.ib_win[ik, isp, 0]
bmax = self.proj_gr.ib_win[ik, isp, 1] + 1
nb = bmax - bmin
p_mat = np.zeros((ndim, nb), dtype=np.complex128)
#print(bmin,bmax,nb)
# Combine all projectors of the group to one block projector
for bl_map in block_maps:
p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block!
for ibl, block in enumerate(bl_map):
i1, i2 = block['bmat_range']
ish, ion = block['shell_ion']
nlm = i2 - i1 + 1
shell = self.proj_gr.shells[ish]
p_mat[i1:i2, :nb] = shell.proj_win[ion, isp,
ik, :nlm, :nb]
overlap_L = np.dot(p_mat.conjugate().transpose(), p_mat)
overlap_N = np.dot(p_mat, p_mat.conjugate().transpose())
assert np.all(
np.abs(np.eye(overlap_N.shape[0]) - overlap_N) < 1e-13)
assert np.all(
np.abs(np.eye(overlap_L.shape[0]) - overlap_L) < 1e-13)
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.assertRaisesRegexp(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.assertRaisesRegexp(Exception,
"Energy window does not overlap"):
ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)