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)