def test_write_basic(self):
comm = MPI.COMM_WORLD
hcore = mf.get_hcore()
X, nmo_pk = get_ortho_ao(cell, kpts)
# Fake some data
qk = numpy.zeros((8, 8))
km = numpy.ones((8, ))
h5file = kp.FileHandler(comm, 'ham.h5')
kp.write_basic(comm, cell, kpts, hcore, h5file, X, nmo_pk, qk, km)
hcore_k3 = h5file.grp['H1_kp3'][:]
self.assertEqual(hcore_k3.shape, (8, 8, 2))
self.assertAlmostEqual(numpy.max(hcore_k3), 1.27436250577, places=8)
h5file.close()
def test_file_handler(self):
comm = MPI.COMM_WORLD
handler = kp.FileHandler(comm, 'ham.h5')
self.assertFalse(handler.error)
handler.close()
def test_kpchol_solution(self):
h5file = kp.FileHandler(self.comm, 'test.h5')
self.chol.run(self.comm, self.X, h5file)
h5file.close()