pyWannier90
pyWannier90 copied to clipboard
Unit test files seems to be not working
When running test files in lib-test, there seems to be a typecasting error, where the libwannier.cpp is not receiving the data type from test-cu.py file.
While running files in examples, each of the files show some errors.
Running ch4.py file gives the following error:
Traceback (most recent call last):
File "ch4.py", line 47, in <module>
w90.kernel()
File "/home/valayagarawal/Apps/pyscf/pyscf/pbc/tools/pywannier90.py", line 562, in kernel
self.A_matrix_loc = self.get_A_mat()
File "/home/valayagarawal/Apps/pyscf/pyscf/pbc/tools/pywannier90.py", line 683, in get_A_mat
gr = g_r(coords, abs_site, l, mr, r, zona, x_axis, z_axis, unit = 'B')
File "/home/valayagarawal/Apps/pyscf/pyscf/pbc/tools/pywannier90.py", line 309, in g_r
neither_idx = not larger_idx and not smaller_idx
ValueError: The truth value of an array with more than one element is ambiguous. Use a.any() or a.all()
Running ch3.py and h2.py gives
Traceback (most recent call last):
File "ch3.py", line 46, in <module>
w90 = pywannier90.W90(kmf, cell, nk, num_wann, other_keywords = keywords)
File "/home/valayagarawal/Apps/pyscf/pyscf/pbc/tools/pywannier90.py", line 477, in __init__
nao_kpts.append(mo_energy.shape[0])
AttributeError: 'list' object has no attribute 'shape'
Running h2.py generates UNK files, but still has the same error as ch3.py file.
maybe try neither_idx = np.logical_not(np.logical_or(larger_idx, smaller_idx))