def test_calculate_effmass(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
self.inpcar_fh, debug=False) # will need band and stepsize later
energies = emc.parse_EIGENVAL_VASP(self.eigenval_fh,
band,
len(emc.st3),
debug=False)
m = emc.fd_effmass_st3(energies, stepsize)
self.assertListAlmostEqual(
m[0], [-2.90687, 0.0, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[1], [0.0, -2.90687, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[2], [0.0, 0.0, -2.90687],
places=5,
msg='Failed to calculate effective mass tensor')
masses, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis)
self.assertListAlmostEqual(masses, [-0.344013] * 3,
places=5,
msg='Effective mass calculations failed')
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_parse_inpcar(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later
self.assertListEqual(kpt, [0.0, 0.0, 0.0], msg='Failed to parse K-point')
self.assertEquals(stepsize, 0.01, msg='Failed to parse stepsize')
self.assertEquals(band, 16, msg='Failed to parse band')
self.assertEquals(prg, 'V', msg='Failed to parse program identifier')
self.assertListEqual(basis, [[5.648, 0.0, 0.0],[0.0, 5.648, 0.0],[0.0, 0.0, 5.648]], msg='Failed to parse basis')
def test_calculate_effmass(self):
script_dir = os.path.dirname(
__file__) #<-- absolute dir the script is in
# See NbFeSb-CASTEP/emcpy.out_electrons_band19
inpcar_fn = os.path.join(script_dir, 'NbFeSb-CASTEP', 'input_el')
inpcar_fh = open(inpcar_fn, 'r')
eigenval_fn = os.path.join(script_dir, 'NbFeSb-CASTEP',
'NbFeSb.electrons.bands')
eigenval_fh = open(eigenval_fn, 'r')
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
inpcar_fh, debug=False) # will need band and stepsize later
energies = emc.parse_bands_CASTEP(eigenval_fh,
band,
len(emc.st3),
debug=False)
m = emc.fd_effmass_st3(energies, stepsize)
self.assertListAlmostEqual(
m[0], [3.459576, 0.0, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[1], [0.0, 3.459576, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[2], [0.0, 0.0, 1.759904],
places=5,
msg='Failed to calculate effective mass tensor')
def test_calculate_effmass(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need band and stepsize later
energies = emc.parse_EIGENVAL_VASP(self.eigenval_fh, band, len(emc.st3), debug=False)
m = emc.fd_effmass_st3(energies, stepsize)
self.assertListAlmostEqual(m[0], [-2.90687, 0.0, 0.0], places=5, msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(m[1], [0.0, -2.90687, 0.0], places=5, msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(m[2], [0.0, 0.0, -2.90687], places=5, msg='Failed to calculate effective mass tensor')
masses, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis)
self.assertListAlmostEqual(masses, [-0.344013]*3, places=5, msg='Effective mass calculations failed')
def test_parse_inpcar(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
self.inpcar_fh, debug=False) # will need stepsize later
self.assertListEqual(kpt, [0.0, 0.0, 0.0],
msg='Failed to parse K-point')
self.assertEquals(stepsize, 0.01, msg='Failed to parse stepsize')
self.assertEquals(band, 16, msg='Failed to parse band')
self.assertEquals(prg, 'V', msg='Failed to parse program identifier')
self.assertListEqual(
basis, [[5.648, 0.0, 0.0], [0.0, 5.648, 0.0], [0.0, 0.0, 5.648]],
msg='Failed to parse basis')
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_parse_inpcar(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
self.inpcar_fh, debug=False) # will need stepsize later
self.assertListEqual(kpt, [0.0, 0.0, 0.0],
msg='Failed to parse K-point')
self.assertEquals(stepsize, 0.01, msg='Failed to parse stepsize')
self.assertEquals(band, 1, msg='Failed to parse band')
self.assertEquals(prg, 'C', msg='Failed to parse program identifier')
self.assertListEqual(basis,
[[13.8324582, -0.0965703, 0.0],
[0.0, 27.4955152, 0.0], [0.0, 0.0, 20.5602203]],
msg='Failed to parse basis')
def test_calculate_effmass(self):
script_dir = os.path.dirname(__file__) #<-- absolute dir the script is in
# See NbFeSb-CASTEP/emcpy.out_electrons_band19
inpcar_fn = os.path.join(script_dir, 'NbFeSb-CASTEP', 'input_el')
inpcar_fh = open(inpcar_fn, 'r')
eigenval_fn = os.path.join(script_dir, 'NbFeSb-CASTEP', 'NbFeSb.electrons.bands')
eigenval_fh = open(eigenval_fn, 'r')
kpt, stepsize, band, prg, basis = emc.parse_inpcar(inpcar_fh, debug=False) # will need band and stepsize later
energies = emc.parse_bands_CASTEP(eigenval_fh, band, len(emc.st3), debug=False)
m = emc.fd_effmass_st3(energies, stepsize)
self.assertListAlmostEqual(m[0], [3.459576, 0.0, 0.0], places=5, msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(m[1], [0.0, 3.459576, 0.0], places=5, msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(m[2], [0.0, 0.0, 1.759904], places=5, msg='Failed to calculate effective mass tensor')
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_calculate_effmass(self):
kpt, stepsize, band, prg, basis = emc.parse_inpcar(
self.inpcar_fh, debug=False) # will need band and stepsize later
energies = emc.parse_EIGENVAL_VASP(self.eigenval_fh,
band,
len(emc.st3),
debug=False)
m = emc.fd_effmass_st3(energies, stepsize)
self.assertListAlmostEqual(
m[0], [-1.23535, 0.04464, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[1], [0.04464, -0.45875, 0.0],
places=5,
msg='Failed to calculate effective mass tensor')
self.assertListAlmostEqual(
m[2], [0.0, 0.0, -0.67875],
places=5,
msg='Failed to calculate effective mass tensor')
print ''
print 'Effective mass values and directions for Perylene-TCNQ crystal'
print 'are tested against data computed in the JLB group'
print ''
masses, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis)
self.assertListAlmostEqual(masses, [-0.808, -1.473, -2.192],
places=3,
msg='Effective mass calculations failed')
self.assertListAlmostEqual(vecs_n[0], [1.0, -0.02531, 0.0],
places=5,
msg='Effective mass direction 1 failed')
self.assertListAlmostEqual(vecs_n[1], [0.0, 0.0, 1.0],
places=5,
msg='Effective mass direction 2 failed')
self.assertListAlmostEqual(vecs_n[2], [0.11385, 1.0, 0.0],
places=5,
msg='Effective mass direction 3 failed')
