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_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 TestProjectorShell(mytest.MyTestCase):
"""
Class:
ProjectorShell(sh_pars, proj_raw)
Scenarios:
- **if** a correct input is given **compare** output files
- **if** a correct input is given **compare** density matrices
"""
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)
# Scenario 1
def test_example(self):
testout = _rpath + 'projshells.out.test'
nion, ns, nk, nlm, nbtot = self.proj_sh.proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n"%(self.pars.shells[0]))
for ion in xrange(nion):
for isp in xrange(ns):
for ik in xrange(nk):
ib1 = self.proj_sh.ib_win[ik, 0, 0]
ib2 = self.proj_sh.ib_win[ik, 0, 1]
f.write("%i %i\n"%(ib1, ib2))
for ib in xrange(ib2 - ib1 + 1):
for ilm in xrange(nlm):
p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib]
f.write("%5i %f %f\n"%(ilm+1, p.real, p.imag))
expected_file = _rpath + 'projshells.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_dens_mat(self):
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'densmat.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n"%(dens_mat))
f.write("overlap matrix: %s\n"%(overl))
expected_file = _rpath + 'densmat.out'
self.assertFileEqual(testout, expected_file)
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)
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)
class TestProjectorShell(mytest.MyTestCase):
"""
Class:
ProjectorShell(sh_pars, proj_raw)
Scenarios:
- **if** a correct input is given **compare** output files
- **if** a correct input is given **compare** density matrices
"""
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)
# Scenario 1
def test_example(self):
testout = _rpath + 'projshells.out.test'
nion, ns, nk, nlm, nbtot = self.proj_sh.proj_win.shape
with open(testout, 'wt') as f:
f.write("pars: %s\n" % (self.pars.shells[0]))
for ion in range(nion):
for isp in range(ns):
for ik in range(nk):
ib1 = self.proj_sh.ib_win[ik, 0, 0]
ib2 = self.proj_sh.ib_win[ik, 0, 1]
f.write("%i %i\n" % (ib1, ib2))
for ib in range(ib2 - ib1 + 1):
for ilm in range(nlm):
p = self.proj_sh.proj_win[ion, isp, ik, ilm,
ib]
f.write("%5i %f %f\n" %
(ilm + 1, p.real, p.imag))
expected_file = _rpath + 'projshells.out'
self.assertFileEqual(testout, expected_file)
# Scenario 2
def test_dens_mat(self):
dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
testout = _rpath + 'densmat.out.test'
with open(testout, 'wt') as f:
f.write("density matrix: %s\n" % (dens_mat))
f.write("overlap matrix: %s\n" % (overl))
expected_file = _rpath + 'densmat.out'
self.assertFileEqual(testout, expected_file)