def test_parabolic_fit(self):
print ""
kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later
st = []
st.append([-5.0, -5.0, 0.0])
st.append([-4.0, -4.0, 0.0])
st.append([-3.0, -3.0, 0.0])
st.append([-2.0, -2.0, 0.0])
st.append([-1.0, -1.0, 0.0])
st.append([0.0, 0.0, 0.0])
st.append([1.0, 1.0, 0.0])
st.append([2.0, 2.0, 0.0])
st.append([3.0, 3.0, 0.0])
st.append([4.0, 4.0, 0.0])
st.append([5.0, 5.0, 0.0])
#
kpts = emc.generate_kpoints(kpt, st, stepsize, prg, basis)
#print kpts
kpoints_fh = open('KPOINTS', 'w')
kpoints_fh.write("EMC \n")
kpoints_fh.write("%d\n" % len(kpts))
kpoints_fh.write("Reciprocal\n")
#
for i, kpt in enumerate(kpts):
kpoints_fh.write( '%15.10f %15.10f %15.10f 0.01\n' % (kpt[0], kpt[1], kpt[2]) )
#
kpoints_fh.close()
def test_kpoints(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later
kpts = emc.generate_kpoints(kpt, emc.st3, stepsize, prg, basis)
self.kpoints_fh.readline() # title
nkpt = int(self.kpoints_fh.readline()) # Reciprocal
self.assertEquals(nkpt, len(kpts), msg='Length of the list is not equal to the number from KPOINTS')
self.kpoints_fh.readline() # Reciprocal
for i in range(len(kpts)):
kp = [float(x) for x in self.kpoints_fh.readline().split()[0:3]] # kx ky kz w
self.assertListAlmostEqual(kpts[i], kp, places=5, msg='K-point %d is not equal to that from the KPOINTS file' % i)
def test_kpoints(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
self.inpcar_fh, debug=False) # will need stepsize later
kpts = emc.generate_kpoints(kpt, emc.st3, stepsize, prg, basis)
self.kpoints_fh.readline() # title
nkpt = int(self.kpoints_fh.readline()) # Reciprocal
self.assertEquals(
nkpt,
len(kpts),
msg='Length of the list is not equal to the number from KPOINTS')
self.kpoints_fh.readline() # Reciprocal
for i in range(len(kpts)):
kp = [float(x) for x in self.kpoints_fh.readline().split()[0:3]
] # kx ky kz w
self.assertListAlmostEqual(
kpts[i],
kp,
places=5,
msg='K-point %d is not equal to that from the KPOINTS file' %
i)