def test_cco():
"""Tests of base centered orthorhombic lattice identification."""
A = np.transpose([[0.5,1,0],[0.5,-1,0],[0,0,3]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 38
A = np.transpose([[1,1,1],[1,-1,-1],
[0,-1.73205,1.73205]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 13
A = np.transpose([[1,1,1],[2,-1,-1],
[-0.3333333,-1.54116,1.87449]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 23
A = np.transpose([[1,1,1],
[1.61803,-0.618034,-1],
[-1.05557,1.99895,-0.943376]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 40
A = np.transpose([[1, 1, 1],
[1.41421, -1.41421, 0],
[-1.43541, -1.43541, 1.37083]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 36
def test_tric():
"""Test the triclinic littice identification."""
A = [[1,0,0],[0,1,0],[0,0,1]]
lat_t, nig_n, lat_f, basis = niggli_id(A,G=[1, 2, 3, .1, .2, .3])
assert nig_n == 31
A = [[1,0,0],[0,1,0],[0,0,1]]
lat_t, nig_n, lat_f, basis = niggli_id(A,G=[1, 2, 3, -.1, -.2, -.3])
assert nig_n == 44
def test_fco():
"""Tests of face centered orthorhombic lattice identification."""
A = np.transpose([[0,1,1.5],[0.5,0,1.5],[0,0,3]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 26
A = np.transpose([[1,1,-1],[0.779796,-1.1798,1],
[-1.04442,-1.43973,-1.68415]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 16
def test_hex():
A = np.transpose([[1,0,0],[0.5,-0.8660254037844386,0],
[0,0,2]])
lat_t, nig_n, lat_f, basis = niggli_id(A,G=[1.0, 0.99999999999999989, 4.0, 0.0, 0.0, -0.5])
assert nig_n == 12
A = np.transpose([[0,0,-0.5],[1,0,0],
[-0.5,0.8660254037844386,0]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 22
def _test_case(U,Nu,Cu,O,No,Co,crystal_fam,HNFs):
"""Tests a set of HNFs to see if they preserve the symmetry of the
desired crystal family.
Args:
U (numpy array): The users cell as a column matrix.
Nu (numpy array): The users niggli cell as a column matrix.
Cu (numpy array): The transformation from the users niggli cell to the users cell.
No (numpy array): Our niggli cell as a column matrix.
Co (numpy array): The transformation from our niggli cell to our.
O (numpy array): Our cell as a column matrix.
crystal_fam (int): An integer indicating the crystal family of the users cell.
HNFs (list of lists): A list of the HNF matrices to be testsed.
Returns:
True if the parent cell symmetry is preserved. False otherwise.
"""
Bs = transform_supercells(HNFs,No,Nu,Co,Cu,O)
for i in range(len(Bs)):
B = Bs[i]
# if crystal_fam in [3]:
lat_name, niggli_n, lat_fam, c_b = niggli_id(B,eps_=1E-2)
# else:
# lat_name, niggli_n, lat_fam, c_b = niggli_id(B)
r = np.linalg.inv(np.transpose(U))
g = np.linalg.inv(np.transpose(B))
temp = np.round(np.dot(np.linalg.inv(g),r),3)
if lat_fam > crystal_fam or not np.allclose(temp%1,0):
print('lf',lat_fam,'cf',crystal_fam,'com',temp%1,"HNF",HNFs[i])
print("B",np.transpose(B))
return False
return True
def test_stet():
"""Tests of simple tet lattice identification."""
a1 = np.array([1,0,0])
a2 = np.array([0,1,0])
a3 = np.array([0,0,2])
As = [[a1+a2,a2,a3+a1],[a1+a2+a3,a2+a3,a1+a2],[a1,a2+a1,a3+a3],[-a1,-a2+a3,a3]]
As = [np.transpose(i) for i in As]
for A in As:
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 11
A = np.transpose([[0,0,0.5],[1,0,0],[0,1,0]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 21
def test_sm():
"""Tests of the simple monoclinic lattice identification."""
A = np.transpose([[2,0,0],
[0,2,0],
[0.5,0,2]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 33
A = np.transpose([[1,1,1],
[1.61803,-0.618034,-1],
[-0.668912,1.96676,-1.29785]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 35
A = np.transpose([[1,1,1],
[1.22474487,-1.22474487,-1],
[-0.165985087,-1.64308297,1.80906806]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 34
def test_bctet():
"""Tests of body centered tetragonal lattice identification."""
A = np.transpose([[-1,1,2],[1,-1,2],[1,1,-2]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 15
A = np.transpose([[-1, 1, 2],[1, 1.60788, -1.55394],
[1.95095, -1.41625, 0.433603]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 7
A = np.transpose([[-1, 1, 2],[1, 1.60788, -1.55394],
[1.80278, -1.47253, 0.762655]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 6
A = np.transpose([[0,0,2],[1,-2,1],
[-2,-1,1]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 18
def test_rhom():
"""Tests of rhombohedral lattice identification."""
A = np.transpose([[1,2,2],[2,1,2],[4,3,3]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 9
A = np.transpose([[-1,0,-1],[1.51184,0,-0.845178],
[-0.255922,-1.44338,0.92259]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 24
A = np.transpose([[-1, 0,-1],[0, -1.32288, -0.5],
[-1.11652, -0.610985, 0.616515]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 2
A = np.transpose([[-1,0,-1],[0, -1.32288, 0.5],
[-0.548584, 0.774292, 1.04858]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 4
def test_bo():
"""Tests of body centered orthorhombic lattice identiication."""
A = np.transpose([[-0.5,1,1.5],[0.5,-1,1.5],[0.5,1,-1.5]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 19
A = np.transpose([[1, 1, 2],[1.41144,0.0885622,-2],
[-1.99868,1.21232,-0.731822]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 8
A = np.transpose([[1, 1, 1],[1.61803,-0.61803,-1],
[-1.53633,1.36706,-1.33073]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 42
# Test of failed case.
A = [[ 0.07364488, 0. , 0. ],
[ 0. , 0.06377834, 0. ],
[ 0.48104638, 0.48104638, 0.96209276]]
lat_t, nig_n, lat_f, basis = niggli_id(A,eps_=1E-10)
assert lat_t == 'face centered orthorhombic'
assert lat_f == 5
def test_so():
"""Tests of simple orthorhombic lattice identification."""
As = [[[1.00000000, 0.00000000, 0.00000000],
[0.00000000, 1.73205080, 0.00000000],
[0.00000000, 0.00000000, 3.26598640]],
[[0.50000000, 0.50000000, 0.00000000],
[0.00000000, 0.00000000, 1.00000000],
[1.50000000, -1.50000000, 0.00000000]],
[[0.50000000, 0.50000000, 0.00000000],
[0.00000000, 0.00000000, 1.00000000],
[2.00000000, -2.00000000, 0.00000000]]]
As = [np.transpose(i) for i in As]
for A in As:
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 32
def test_bcc():
"""Tests of bcc lattice identification."""
A = [[-1,1,1],[1,-1,1],[1,1,-1]]
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 5
def test_sc():
"""Tests of sc lattice identification."""
A = np.transpose([[1,0,0],[1,1,0],[0,0,1]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 3
def test_fcc():
"""Tests of fcc lattice identification."""
A = np.transpose([[0.5,0,0.5],[0.5,0.5,0],[0,0,1]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 1
def cell_test(U,count,max_kpd_=None):
"""Tests the ability of the niggli basis to preserve the symmetry of
the parent cell under action of the HNF.
Args:
U (numpy array): The parent lattice as columns of vector.
count (dict): A dictionary to count how many times each niggli
cell is used.
max_kpd_ (optional int): The largest k-point to use.
Returns:
False if symmetry is not preserved, true if it is. Also returns the
count of the niggli basis used.
"""
if max_kpd_ is None:
max_kpd = 100000
else:
max_kpd = max_kpd_
temp = reduced_cell(U)
Nu = temp.niggli
Cu = temp.C
U_lat_name, U_niggli_n, U_lat_fam, O = niggli_id(U)
if O is not None:
tempo = reduced_cell(O)
No = tempo.niggli
Co = tempo.C
count[str(U_niggli_n)] += 1
if U_niggli_n == 1:
kpds = fcc_kps(max_kpd)
for kpd in kpds:
HNFs = fcc.fcc_1(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 2:
for kpd in range(max_kpd):
HNFs = rhom.rhom_4_2(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 3:
kpds = sc_and_bcc_kps(max_kpd)
for kpd in kpds:
HNFs = sc.sc_3(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 4:
for kpd in range(max_kpd):
HNFs = rhom.rhom_4_2(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 5:
kpds = sc_and_bcc_kps(max_kpd)
for kpd in kpds:
HNFs = bcc.bcc_5(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 6:
for kpd in range(max_kpd):
HNFs = bct.body_tet_6(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 7:
for kpd in range(max_kpd):
HNFs = bct.body_tet_7(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 8:
for kpd in range(max_kpd):
HNFs = bco.body_ortho_8(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 9:
for kpd in range(max_kpd):
HNFs = rhom.rhom_9(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 10:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_10_17(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 11:
for kpd in range(max_kpd):
HNFs = st.stet_11(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 12:
for kpd in range(max_kpd):
HNFs = hx.hex_12(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 13:
for kpd in range(max_kpd):
HNFs = cco.base_ortho_38_13(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 14:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_14(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 15:
for kpd in range(max_kpd):
HNFs = bct.body_tet_15(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 16:
for kpd in range(max_kpd):
HNFs = fco.face_ortho_16(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 17:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_10_17(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 18:
for kpd in range(max_kpd):
HNFs = bct.body_tet_18(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 19:
for kpd in range(max_kpd):
HNFs = bco.body_ortho_19(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 20:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_20_25(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 21:
for kpd in range(max_kpd):
HNFs = st.stet_21(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 22:
for kpd in range(max_kpd):
HNFs = hx.hex_22(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 23:
for kpd in range(max_kpd):
HNFs = cco.base_ortho_23(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 24:
for kpd in range(max_kpd):
HNFs = rhom.rhom_24(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 25:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_20_25(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 26:
for kpd in range(max_kpd):
HNFs = fco.face_ortho_26(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 27:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_27(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 28:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_28(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 29:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_29_30(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 30:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_29_30(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 31: # triclinic, nothing to do.
return True, count
if U_niggli_n == 32:
for kpd in range(max_kpd):
HNFs = so.so_32(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 33:
for kpd in range(max_kpd):
HNFs = sm.sm_33(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 34:
for kpd in range(max_kpd):
HNFs = sm.sm_34(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 35:
for kpd in range(max_kpd):
HNFs = sm.sm_35(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 36:
for kpd in range(max_kpd):
HNFs = cco.base_ortho_36(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 37:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_37_39(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 38:
for kpd in range(max_kpd):
HNFs = cco.base_ortho_38_13(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 39:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_37_39(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 40:
for kpd in range(max_kpd):
HNFs = cco.base_ortho_40(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 41:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_41(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 42:
for kpd in range(max_kpd):
HNFs = bco.body_ortho_42(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 43:
for kpd in range(max_kpd):
HNFs = ccm.base_mono_43(kpd)
test = _test_case(U,Nu,Cu,O,No,Co,U_lat_fam,HNFs)
if not test:
return False, count
if U_niggli_n == 44: #triclinic
return True, count
return True, count
def test_cm():
"""Tests of the base centered monoclinic lattice identification."""
A = np.transpose([[1,1,0],
[1,-1,0],
[0.5,0,2]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 14
A = np.transpose([[1,1,1],
[1,-1,1],
[-1.46391,0,1.96391]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 10
A = np.transpose([[1,1,1],
[0.809568,-1.15957,-1],
[-1.05387,-1.61088,1.51474]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 17
A = np.transpose([[1,1,1],
[1.70119,-1.45119,1],
[-1.0034,0.0189395,2.23446]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 20
A = np.transpose([[1,1,1],
[1.45119,-1.70119,-1],
[-1.16241,-1.56776,1.48018]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 25
A = np.transpose([[1,1,0],
[1.618033,-0.618033,1],
[-0.464824,1.464824,1.907413]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 27
A = np.transpose([[1,1,0],
[1.44896,-0.948958,1],
[-0.342424,1.342424,2.02006]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 28
A = np.transpose([[1,1,0],
[1.61803,-0.618034,1],
[-0.666125,1.16613,2.04852]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 29
A = np.transpose([[1,1,0],
[1.61803,-0.618034,1],
[-0.0361373,0.536137,2.38982]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 30
A = np.transpose([[1,0,1],
[1,-1.41421,-1],
[-1.85397,-0.854143,1.35397]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 41
A = np.transpose([[1,0,1],
[1,-1.41421,-1],
[-1.79092,-1.47209,0.790922]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 37
A = np.transpose([[1,0,1],
[0,-1.73205,-1],
[-1.66542,-0.672857,1.66542]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 39
A = np.transpose([[1,1,1],
[1.64194,-1.14194,-1],
[-1.39716,-1.34718,1.49434]])
lat_t, nig_n, lat_f, basis = niggli_id(A)
assert nig_n == 43
def find_supercells(U, kpt, exact=False):
"""Generates the symmetry preserving supercells for the users lattice and
k-point density.
Args:
U (numpy.array): The lattice vectors as columns of a matrix.
kpt (int): The target k-point density desired.
exact (bool): True if only the target k-point density is to be used.
Returns:
supercells (numpy.array): list of symmetry preserving supercells.
Raises:
ValueError if the lattice type can't be identified.
"""
from opf_python.niggli_lat_id import niggli_id
from opf_python.pyniggli import reduced_cell
import numpy as np
lat_name, nig_n, lat_fam, basis = niggli_id(U)
Bu = reduced_cell(U)
Nu = Bu.niggli
Cu = Bu.C
if nig_n in [31, 44]:
basis = U
Bo = reduced_cell(basis)
No = Bo.niggli
Co = Bo.C
if not exact:
ns, mult = find_volumes(nig_n, kpt)
else:
ns, mult = [kpt], 1.0
count = 0
spHNFs = []
if nig_n == 3:
from opf_python.sc import sc_3
for n in ns:
temp = sc_3(n)
for t in temp:
spHNFs.append(t)
elif nig_n == 5:
from opf_python.bcc import bcc_5
for n in ns:
temp = bcc_5(n)
for t in temp:
spHNFs.append(t)
elif nig_n == 1:
from opf_python.fcc import fcc_1
for n in ns:
temp = fcc_1(n)
for t in temp:
spHNFs.append(t)
elif nig_n in [12, 22]:
from opf_python.hx import hex_12, hex_22
for n in ns:
if nig_n == 12:
temp = hex_12(n)
else:
temp = hex_22(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [9, 4, 2, 24]:
from opf_python.rhom import rhom_9_24, rhom_4_2
for n in ns:
if nig_n == 9 or nig_n == 24:
temp = rhom_9_24(n)
else:
temp = rhom_4_2(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [11, 21]:
from opf_python.stet import stet_11, stet_21
for n in ns:
if nig_n == 11:
temp = stet_11(n)
else:
temp = stet_21(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [15, 7, 6, 18]:
from opf_python.body_tet import body_tet_6_7_15_18
for n in ns:
temp = body_tet_6_7_15_18(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n == 32:
from opf_python.so import so_32
for n in ns:
temp = so_32(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [
38,
13,
23,
40,
36,
]:
from opf_python.base_ortho import base_ortho_38_13, base_ortho_23, base_ortho_36, base_ortho_40
for n in ns:
if nig_n == 23:
temp = base_ortho_23(n)
elif nig_n == 36:
temp = base_ortho_36(n)
elif nig_n == 40:
temp = base_ortho_40(n)
else:
temp = base_ortho_38_13(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [19, 8, 42]:
from opf_python.body_ortho import body_ortho_19, body_ortho_8, body_ortho_42
for n in ns:
if nig_n == 19:
temp = body_ortho_19(n)
elif nig_n == 8:
temp = body_ortho_8(n)
else:
temp = body_ortho_42(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [26, 16]:
from opf_python.face_ortho import face_ortho_26, face_ortho_16
for n in ns:
if nig_n == 26:
temp = face_ortho_26(n)
else:
temp = face_ortho_16(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [33, 34, 35]:
from opf_python.sm import sm_33, sm_34, sm_35
for n in ns:
if nig_n == 33:
temp = sm_33(n)
elif nig_n == 34:
temp = sm_34(n)
else:
temp = sm_35(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [14, 10, 17, 20, 25, 27, 28, 29, 30, 41, 37, 39, 43]:
from opf_python.base_mono import base_mono_28, base_mono_43, base_mono_20_25, base_mono_29_30, base_mono_10_14_17_27_37_39_41
for n in ns:
if nig_n == 28:
temp = base_mono_28(n)
elif nig_n == 43:
temp = base_mono_43(n)
elif nig_n in [20, 25]:
temp = base_mono_20_25(n)
elif nig_n in [29, 30]:
temp = base_mono_29_30(n)
else:
temp = base_mono_10_14_17_27_37_39_41(n)
if len(temp) > 1 and not exact:
count += 1
for t in temp:
spHNFs.append(t)
elif exact:
for t in temp:
spHNFs.append(t)
if count == 5:
break
elif nig_n in [31, 44]:
for n in ns:
diags = get_HNF_diagonals(n)
for diag in diags:
a = diag[0]
c = diag[1]
f = diag[2]
for b in range(c):
for d in range(f):
for e in range(f):
HNF = np.array([[a, 0, 0], [b, c, 0], [d, e, f]])
spHNFs.append(HNF * mult)
count += 1
else: # pragma: no cover
raise ValueError("ERROR: unrecognized lattice type")
supercells = transform_supercells(spHNFs, No, Nu, Co, Cu, basis)
return supercells