def test_set_nmmpmat_file(load_inpxml, file_regression):
"""Test setting of nmmpmat with initial nmmpmat file given"""
from masci_tools.util.xml.xml_setters_nmmpmat import set_nmmpmat
xmltree, schema_dict = load_inpxml(TEST_INPXML_LDAU_PATH)
with open(TEST_NMMPMAT_PATH, mode='r') as nmmpfile:
nmmp_lines = nmmpfile.read().split('\n')
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
species_name='Ga-1',
orbital=2,
spin=1,
state_occupations=[1, 2, 3, 4, 5])
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
'As-2',
orbital=1,
spin=1,
denmat=[[1, -2, 3], [4, -5, 6], [7, -8, 9]])
file_regression.check(prepare_for_file_dump(nmmp_lines))
def test_set_nmmpmat_file_get_wigner_matrix(load_inpxml, file_regression):
"""Test get_wigner_matrix by calling set_nmmpmat_file with theta, or phi != None"""
from masci_tools.util.xml.xml_setters_nmmpmat import set_nmmpmat
xmltree, schema_dict = load_inpxml(TEST_INPXML_LDAU_PATH)
nmmp_lines = None
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
species_name='Ga-1',
orbital=1,
spin=1,
state_occupations=[1, 0, 1],
theta=np.pi / 2.0)
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
'As-2',
orbital=1,
spin=1,
denmat=[[1, 0, 1], [0, 0, 0], [1, 0, 1]],
phi=np.pi / 4.0,
theta=np.pi / 2.0)
file_regression.check(prepare_for_file_dump(nmmp_lines))
def test_validate_nmmpmat(load_inpxml):
"""Test validation method of nmmpmat file together with inp.xml file"""
from masci_tools.util.xml.xml_setters_nmmpmat import set_nmmpmat, validate_nmmpmat
xmltree, schema_dict = load_inpxml(TEST_INPXML_LDAU_PATH)
with open(TEST_NMMPMAT_PATH, mode='r') as nmmpfile:
nmmp_lines_orig = nmmpfile.read().split('\n')
validate_nmmpmat(xmltree, nmmp_lines_orig, schema_dict) #should not raise
#Test number of lines error
nmmp_lines = nmmp_lines_orig.copy()
nmmp_lines.append('0.0')
with pytest.raises(ValueError):
validate_nmmpmat(xmltree, nmmp_lines, schema_dict)
nmmp_lines.remove('0.0')
#Test invalid diagonal element error
nmmp_lines = nmmp_lines_orig.copy()
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
species_name='Ga-1',
orbital=2,
spin=1,
state_occupations=[1, 2, 3, 4, 5])
nmmp_lines = set_nmmpmat(xmltree,
nmmp_lines,
schema_dict,
'As-2',
orbital=1,
spin=1,
denmat=[[1, -2, 3], [4, -5, 6], [7, -8, 9]])
with pytest.raises(ValueError):
validate_nmmpmat(xmltree, nmmp_lines, schema_dict)
#Test invalid outsied value error
nmmp_lines = nmmp_lines_orig.copy()
nmmp_lines[
0] = ' 0.0000000000000 9.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000 0.0000000000000'
with pytest.raises(ValueError):
validate_nmmpmat(xmltree, nmmp_lines, schema_dict)