def test_two_shells(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ion_list': np.array([4, 5, 6, 7])
}, {
'user_index':
2,
'lshell':
1,
'ion_list':
np.array([0, 1, 2, 3]),
'tmatrix':
np.array([[0., 1., 0.], [1., 0., 0.], [0., 0., 1.]])
}]
# ...lousy way to test equality of two dictionaries containing numpy arrays
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ion_list')
arr_exp = expected[0].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('ion_list')
arr_exp = expected[1].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('tmatrix')
arr_exp = expected[1].pop('tmatrix')
self.assertEqual(arr, arr_exp)
self.assertListEqual(res, expected)
def test_two_shells_with_corr_false(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_5.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ions': {
'nion': 4,
'ion_list': [[4], [5], [6], [7]]
},
'corr': True,
'ion_sort': None
}, {
'user_index': 2,
'lshell': 1,
'ions': {
'nion': 4,
'ion_list': [[0], [1], [2], [3]]
},
'corr': False,
'ion_sort': None
}]
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ions')
arr_exp = expected[0].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('ions')
arr_exp = expected[1].pop('ions')
self.assertDictEqual(arr, arr_exp)
self.assertListEqual(res, expected)
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 test_example(self):
conf_pars = ConfigParameters(_rpath + 'example.cfg')
conf_pars.parse_groups()
res = conf_pars.groups
expected = [{'index': 1, 'shells': [1, 2], 'ewindow': (-7.6, 3.0),
'normalize': True, 'normion': True},
{'index': 2, 'shells': [3], 'ewindow': (-1.6, 2.0),
'normalize': True, 'normion': True}]
self.assertListEqual(res, expected)
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_example(self):
conf_pars = ConfigParameters(_rpath + 'example.cfg')
conf_pars.parse_general()
res = conf_pars.general
expected = {
'basename': 'test_base',
'efermi': 0.1,
'dosmesh': {
'n_points': 101,
'emin': -8.0,
'emax': 4.0
}
}
self.assertDictEqual(res, expected)
def test_two_shells(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ions': {
'nion': 4,
'ion_list': [[4], [5], [6], [7]]
},
'corr': True,
'ion_sort': None
}, {
'user_index':
2,
'lshell':
1,
'ions': {
'nion': 4,
'ion_list': [[0], [1], [2], [3]]
},
'tmatrix':
np.array([[0., 1., 0.], [1., 0., 0.], [0., 0., 1.]]),
'corr':
True,
'ion_sort':
None
}]
# ...lousy way to test equality of two dictionaries containing numpy arrays
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ions')
arr_exp = expected[0].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('ions')
arr_exp = expected[1].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('tmatrix')
arr_exp = expected[1].pop('tmatrix')
self.assertEqual(arr, arr_exp)
self.assertListEqual(res, expected)
def test_example_no_groups(self):
conf_pars = ConfigParameters(_rpath + 'example_nogroup.cfg')
conf_pars.parse_input()
# with open('parse_input.output.test', 'wt') as f:
# f.write("Shells:\n")
# f.write(conf_pars.shells.__repr__() + '\n\n')
# f.write("Groups:\n")
# f.write(conf_pars.groups.__repr__() + '\n')
res = "Shells:\n"
res += conf_pars.shells.__repr__() + '\n\n'
res += "Groups:\n"
res += conf_pars.groups.__repr__()
res = res.replace(" ","") # Remove spaces for comparison
expected = r"""Shells:
[{'ion_list':array([4,5,6,7]),'user_index':1,'lshell':2}]
Groups:
[{'normalize':True,'index':'1','ewindow':(-7.6,3.0),'shells':[0],'normion':True}]"""
self.assertEqual(res, expected)
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 test_example(self):
conf_pars = ConfigParameters(_rpath + 'example.cfg')
conf_pars.parse_input()
# with open('parse_input.output.test', 'wt') as f:
# f.write("Shells:\n")
# f.write(conf_pars.shells.__repr__() + '\n\n')
# f.write("Groups:\n")
# f.write(conf_pars.groups.__repr__() + '\n')
res = "Shells:\n"
res += conf_pars.shells.__repr__() + '\n\n'
res += "Groups:\n"
res += conf_pars.groups.__repr__()
res = res.replace(" ", "") # Remove spaces for comparison
expected = r"""Shells:
[{'ions':{'nion':4,'ion_list':[[4],[5],[6],[7]]},'user_index':1,'lshell':2},{'tmatrix':array([[0.,1.,0.],
[1.,0.,0.],
[0.,0.,1.]]),'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':2,'lshell':1},{'ions':{'nion':4,'ion_list':[[0],[1],[2],[3]]},'user_index':3,'lshell':3}]
Groups:
[{'normalize':True,'index':1,'ewindow':(-7.6,3.0),'normion':True,'shells':[0,1]},{'normalize':True,'index':2,'ewindow':(-1.6,2.0),'normion':True,'shells':[2]}]"""
self.assertEqual(res, expected)
def test_bad_indices(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_2.cfg')
err_mess = "Failed to extract shell indices"
with self.assertRaisesRegexp(ValueError, err_mess):
conf_pars.parse_shells()
def test_no_shell(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_1.cfg')
err_mess = "No projected shells"
with self.assertRaisesRegexp(AssertionError, err_mess):
conf_pars.parse_shells()
def test_shell_outside_groups(self):
conf_pars = ConfigParameters(_rpath + 'input_test_4.cfg')
err_mess = "Some shells are not inside"
with self.assertRaisesRegexp(AssertionError, err_mess):
conf_pars.parse_input()
def test_no_shell(self):
conf_pars = ConfigParameters(_rpath + 'input_test_3.cfg')
err_mess = "Shell 3 referenced in"
with self.assertRaisesRegexp(Exception, err_mess):
conf_pars.parse_input()
def setUp(self):
"""
"""
# Dummy ConfigParameters object
self.cpars = ConfigParameters(_rpath + 'test1.cfg')
def test_gr_required(self):
conf_pars = ConfigParameters(_rpath + 'parse_groups_1.cfg')
err_mess = "Required parameter"
with self.assertRaisesRegex(Exception, err_mess):
conf_pars.parse_groups()
def test_sh_required(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_3.cfg')
err_mess = "Required parameter"
with self.assertRaisesRegexp(Exception, err_mess):
conf_pars.parse_shells()
def test_no_group(self):
conf_pars = ConfigParameters(_rpath + 'input_test_1.cfg')
err_mess = "At least one group"
with self.assertRaisesRegexp(AssertionError, err_mess):
conf_pars.parse_input()
def test_gr_required(self):
conf_pars = ConfigParameters(_rpath + 'input_test_2.cfg')
err_mess = "One \[Shell\] section is"
with self.assertRaisesRegexp(KeyError, err_mess):
conf_pars.parse_input()