TB2J 0.9.0__py3-none-any.whl → 0.9.0.2__py3-none-any.whl

TB2J/green.py

@@ -7,6 +7,8 @@ import tempfile
 from pathos.multiprocessing import ProcessPool
 import sys
 import pickle
+import warnings
+from TB2J.mathutils.fermi import fermi
 
 MAX_EXP_ARGUMENT = np.log(sys.float_info.max)
 
@@ -26,19 +28,6 @@ def eigen_to_G(evals, evecs, efermi, energy):
     )
 
 
-def fermi(e, mu, width=0.01):
-    """
-    the fermi function.
-     .. math::
-        f=\\frac{1}{\exp((e-\mu)/width)+1}
-
-    :param e,mu,width: e,\mu,width
-    """
-
-    x = (e - mu) / width
-    return np.where(x < MAX_EXP_ARGUMENT, 1 / (1.0 + np.exp(x)), 0.0)
-
-
 def find_energy_ingap(evals, rbound, gap=4.0):
     """
     find a energy inside a gap below rbound (right bound),

TB2J/mathutils/__init__.py

@@ -0,0 +1 @@
+from .lowdin import Lowdin

TB2J/mathutils/fermi.py

@@ -0,0 +1,22 @@
+import numpy as np
+import warnings
+import sys
+
+MAX_EXP_ARGUMENT = np.log(sys.float_info.max)
+
+
+def fermi(e, mu, width=0.01):
+    """
+    the fermi function.
+     .. math::
+        f=\\frac{1}{\exp((e-\mu)/width)+1}
+
+    :param e,mu,width: e,\mu,width
+    """
+    x = (e - mu) / width
+    # disable overflow warning
+    with warnings.catch_warnings():
+        warnings.simplefilter("ignore")
+        ret = np.where(x < MAX_EXP_ARGUMENT, 1 / (1.0 + np.exp(x)), 0.0)
+
+    return ret

TB2J/mathutils/kR_convert.py

@@ -0,0 +1,90 @@
+import numpy as np
+
+
+def HR_to_k(HR, Rlist, kpts):
+    # Hk[k,:,:] = sum_R (H[R] exp(i2pi k.R))
+    phase = np.exp(2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    Hk = np.einsum("rlm, kr -> klm", HR, phase)
+    return Hk
+
+
+def Hk_to_R(Hk, Rlist, kpts, kweights):
+    phase = np.exp(-2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    HR = np.einsum("klm, kr, k->rlm", Hk, phase, kweights)
+    return HR
+
+
+def k_to_R(kpts, Rlist, Mk, kweights=None):
+    """
+    Transform k-space wavefunctions to real space.
+    params:
+        kpts: k-points
+        Rlist: list of R vectors
+        Mk: matrix of shape [nkpt, n1, n2] in k-space.
+
+    return:
+        MR: matrix of shape [nR, n1, n2], the matrix in R-space.
+
+    """
+    nkpt, n1, n2 = Mk.shape
+    if kweights is None:
+        kweights = np.ones(nkpt, dtype=float) / nkpt
+    phase = np.exp(-2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    MR = np.einsum("klm, kr, k -> rlm", Mk, phase, kweights)
+    return MR
+
+    # nkpt, n1, n2 = Mk.shape
+    # nR = Rlist.shape[0]
+    # MR = np.zeros((nR, n1, n2), dtype=complex)
+    # if kweights is None:
+    #    kweights = np.ones(nkpt, dtype=float)/nkpt
+    # for iR, R in enumerate(Rlist):
+    #    for ik in range(nkpt):
+    #        MR[iR] += Mk[ik] * np.exp(-2.0j*np.pi * np.dot(kpts[ik], R)) * kweights[ik]
+    # return MR
+
+
+def R_to_k(kpts, Rlist, MR):
+    """
+    Transform real-space wavefunctions to k-space.
+    params:
+        kpts: k-points
+        Rlist: list of R vectors
+        MR: matrix of shape [nR, n1, n2] in R-space.
+
+    return:
+        Mk: matrix of shape [nkpt, n1, n2], the matrix in k-space.
+
+    """
+    phase = np.exp(2.0 * np.pi * 1j * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    Mk = np.einsum("rlm, kr -> klm", MR, phase)
+
+    # nkpt, n1, n2 = Mk.shape
+    # nR = Rlist.shape[0]
+    # Mk = np.zeros((nkpt, n1, n2), dtype=complex)
+    # for iR, R in enumerate(Rlist):
+    #    for ik in range(nkpt):
+    #        Mk[ik] += MR[iR] * np.exp(2.0 * np.pi * 1j * np.dot(kpts[ik], R))
+    return Mk
+
+
+def R_to_onek(kpt, Rlist, MR):
+    """
+    Transform real-space wavefunctions to k-space.
+    params:
+        kpt: k-point
+        Rlist: list of R vectors
+        MR: matrix of shape [nR, n1, n2] in R-space.
+
+    return:
+        Mk: matrix of shape [n1, n2], the matrix in k-space.
+
+    """
+    phase = np.exp(2.0j * np.pi * np.dot(Rlist, kpt))
+    Mk = np.einsum("rlm, r -> lm", MR, phase)
+    return Mk
+    # n1, n2 = MR.shape[1:]
+    #    Mk = np.zeros((n1, n2), dtype=complex)
+    #    for iR, R in enumerate(Rlist):
+    #        Mk += MR[iR] * np.exp(2.0j*np.pi * np.dot(kpt, R))
+    #    return Mk

TB2J/mathutils/lowdin.py

@@ -0,0 +1,12 @@
+import numpy as np
+from scipy.linalg import inv, eigh
+
+
+def Lowdin(S):
+    """
+    Calculate S^(-1/2).
+    Which is used in lowind's symmetric orthonormalization.
+    psi_prime = S^(-1/2) psi
+    """
+    eigval, eigvec = eigh(S)
+    return eigvec @ np.diag(np.sqrt(1.0 / eigval)) @ (eigvec.T.conj())

TB2J/mathutils/rotate_spin.py

@@ -0,0 +1,35 @@
+import numpy as np
+from TB2J.pauli import pauli_block_all, s0, s1, s2, s3, gather_pauli_blocks
+
+
+def rotate_Matrix_from_z_to_axis(M, axis, normalize=True):
+    """
+    Given a spinor matrix M, rotate it from z-axis to axis.
+    The spinor matrix M is a 2x2 matrix, which can be decomposed as I, x, y, z components using Pauli matrices.
+    """
+    MI, Mx, My, Mz = pauli_block_all(M)
+    axis = axis / np.linalg.norm(axis)
+    # M_new = s0* MI +  Mz * (axis[0] * s1 + axis[1] * s2 + axis[2] * s3) *2
+    M_new = gather_pauli_blocks(MI, Mz * axis[0], Mz * axis[1], Mz * axis[2])
+    return M_new
+
+
+def test_rotate_Matrix_from_z_to_axis():
+    M = np.array([[1.1, 0], [0, 0.9]])
+    print(pauli_block_all(M))
+    Mnew = rotate_Matrix_from_z_to_axis(M, [1, 1, 1])
+    print(pauli_block_all(Mnew))
+    print(Mnew)
+
+    M = np.array(
+        [
+            [-9.90532976e-06 + 0.0j, 0.00000000e00 + 0.0j],
+            [0.00000000e00 + 0.0j, -9.88431291e-06 + 0.0j],
+        ]
+    )
+    print(M)
+    print(rotate_Matrix_from_z_to_axis(M, [0, 0, 1]))
+
+
+if __name__ == "__main__":
+    test_rotate_Matrix_from_z_to_axis()

TB2J/patch.py

@@ -0,0 +1,50 @@
+import types
+from unittest import mock
+
+class A(object):#but seems to work for old style objects too
+    def funcx(self,x):
+        print("x1=",x)
+        print("called from", self)
+
+    def method(self,x):
+        print("xmethod=",x)
+        print("called from", self)
+
+def patch_me(target):
+    def method(target,x):
+        print("x=",x)
+        print("called from", target)
+        target.method = types.MethodType(method,target)
+
+def method(self,x):
+    print("x=",x)
+    print("called from", self)
+
+@mock.patch("__main__.A")
+def funcx(self,x):
+    print("new x=",x)
+    print("called from", self)
+        
+A.method=method
+#add more if needed
+a = A()
+print(A.__dict__)
+print(a)
+#out: <__main__.A object at 0x2b73ac88bfd0>  
+
+@mock.patch("__main__.a")
+def funcx(self,x):
+    print("x=",x)
+    print("called from", self)
+ 
+a.funcx(3)
+patch_me(a)    #patch instance
+a.method=method
+#a.method(5)
+#out: x= 5
+#out: called from <__main__.A object at 0x2b73ac88bfd0>
+patch_me(A)
+
+a.method(6)        #can patch class too
+#out: x= 6
+#out: called from <class '__main__.A'>

TB2J/pauli.py

@@ -143,7 +143,24 @@ def pauli_block_all(M):
     return MI, Mx, My, Mz
 
 
+def gather_pauli_blocks(MI, Mx, My, Mz):
+    """
+    Gather the I, x, y, z component of a matrix.
+    """
+    return np.kron(MI, s0) + np.kron(Mx, s1) + np.kron(My, s2) + np.kron(Mz, s3)
+
+
+def test_gather_pauli_blocks():
+    M = np.random.rand(4, 4)
+    MI, Mx, My, Mz = pauli_block_all(M)
+    M2 = gather_pauli_blocks(MI, Mx, My, Mz)
+    assert np.allclose(M, M2)
+
+
 def op_norm(M):
+    """
+    Return the operator norm of a matrix.
+    """
     return max(svd(M)[1])
 
 

TB2J/utils.py

@@ -87,6 +87,7 @@ def auto_assign_wannier_to_atom(positions, atoms, max_distance=0.1, half=False):
     """
     pos = np.array(positions)
     atompos = atoms.get_scaled_positions(wrap=False)
+    cell = atoms.get_cell()
     ind_atoms = []
     newpos = []
     refpos = []
@@ -95,8 +96,9 @@ def auto_assign_wannier_to_atom(positions, atoms, max_distance=0.1, half=False):
         dp = p[None, :] - atompos
         # residual of d
         r = dp - np.round(dp)
+        r_cart = r @ cell
         # find the min of residual
-        normd = np.linalg.norm(r, axis=1)
+        normd = np.linalg.norm(r_cart, axis=1)
         iatom = np.argmin(normd)
         # ref+residual
         rmin = r[iatom]
@@ -330,3 +332,82 @@ def simpson_nonuniform(x, f):
         result += f[N - 1] * (h[N - 1] ** 2 + 3 * h[N - 1] * h[N - 2]) / (6 * h[N - 2])
         result -= f[N - 2] * h[N - 1] ** 3 / (6 * h[N - 2] * (h[N - 2] + h[N - 1]))
     return result
+
+
+def simpson_nonuniform_weight(x):
+    """
+    Simpson rule for irregularly spaced data.
+    x: list or np.array of floats
+        Sampling points for the function values
+    Returns
+    -------
+    weight : list or np.array of floats
+        weight for the Simpson rule
+    For the function f(x), the integral is approximated as
+    $\int f(x) dx \approx \sum_i weight[i] * f(x[i])$
+    """
+
+    weight = np.zeros_like(x)
+    N = len(x) - 1
+    h = np.diff(x)
+
+    for i in range(1, N, 2):
+        hph = h[i] + h[i - 1]
+        weight[i] += (h[i] ** 3 + h[i - 1] ** 3 + 3.0 * h[i] * h[i - 1] * hph) / (
+            6 * h[i] * h[i - 1]
+        )
+        weight[i - 1] += (
+            2.0 * h[i - 1] ** 3 - h[i] ** 3 + 3.0 * h[i] * h[i - 1] ** 2
+        ) / (6 * h[i - 1] * hph)
+        weight[i + 1] += (
+            2.0 * h[i] ** 3 - h[i - 1] ** 3 + 3.0 * h[i - 1] * h[i] ** 2
+        ) / (6 * h[i] * hph)
+
+    if (N + 1) % 2 == 0:
+        weight[N] += (2 * h[N - 1] ** 2 + 3.0 * h[N - 2] * h[N - 1]) / (
+            6 * (h[N - 2] + h[N - 1])
+        )
+        weight[N - 1] += (h[N - 1] ** 2 + 3 * h[N - 1] * h[N - 2]) / (6 * h[N - 2])
+        weight[N - 2] -= h[N - 1] ** 3 / (6 * h[N - 2] * (h[N - 2] + h[N - 1]))
+    return weight
+
+
+def trapz_nonuniform_weight(x):
+    """
+    trapezoidal rule for irregularly spaced data.
+    x: list or np.array of floats
+        Sampling points for the function values
+    Returns
+    -------
+    weight : list or np.array of floats
+        weight for the trapezoidal rule
+    For the function f(x), the integral is approximated as
+    $\int f(x) dx \approx \sum_i weight[i] * f(x[i])$
+    """
+    h = np.diff(x)
+    weight = np.zeros_like(x)
+    weight[0] = h[0] / 2.0
+    weight[1:-1] = (h[1:] + h[:-1]) / 2.0
+    weight[-1] = h[-1] / 2.0
+    return weight
+
+
+def test_simpson_nonuniform():
+    x = np.array([0.0, 0.1, 0.3, 0.5, 0.8, 1.0])
+    w = simpson_nonuniform_weight(x)
+    # assert np.allclose(w, [0.1, 0.4, 0.4, 0.4, 0.4, 0.1])
+    assert np.allclose(simpson_nonuniform(x, x**8), 0.12714277533333335)
+    print("simpson_weight:", simpson_nonuniform_weight(x) @ x**8, 0.12714277533333335)
+    print("trapz_weight:", trapz_nonuniform_weight(x) @ x**8)
+
+    x2 = np.linspace(0, 1, 500)
+    print(simpson_nonuniform_weight(x2) @ x2**8, 1 / 9.0)
+    print(simpson_nonuniform_weight(x2) @ x2**8)
+    print("simpson_weight:", simpson_nonuniform_weight(x2) @ x2**8)
+    print("trapz_weight:", trapz_nonuniform_weight(x2) @ x2**8)
+
+    assert np.allclose(simpson_nonuniform(x, x**8), 1 / 9.0)
+
+
+if __name__ == "__main__":
+    test_simpson_nonuniform()

{TB2J-0.9.0.data → TB2J-0.9.0.2.data}/scripts/TB2J_downfold.py

@@ -58,6 +58,13 @@ def main():
         default=False,
     )
 
+    parser.add_argument(
+        "--method",
+        help="The method to downfold the exchange parameter. Options are Lowdin and PWF (projected Wannier function). ",
+        type=str,
+        default="Lowdin",
+    )
+
     args = parser.parse_args()
 
     if len(args.metals) == []:
@@ -73,6 +80,7 @@ def main():
         outpath=args.outpath,
         qmesh=args.qmesh,
         iso_only=args.iso_only,
+        method=args.method,
     )
 
 

{TB2J-0.9.0.dist-info → TB2J-0.9.0.2.dist-info}/METADATA

@@ -1,12 +1,10 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.0
+Version: 0.9.0.2
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
-Home-page: UNKNOWN
 Author: Xu He
 Author-email: mailhexu@gmail.com
 License: BSD-2-clause
-Platform: UNKNOWN
 Classifier: Development Status :: 3 - Alpha
 Classifier: Programming Language :: Python :: 3
 Classifier: Operating System :: OS Independent
@@ -16,14 +14,13 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 License-File: LICENSE
-Requires-Dist: ase (>=3.19)
+Requires-Dist: numpy >1.16.5
+Requires-Dist: scipy
 Requires-Dist: matplotlib
-Requires-Dist: numpy (>1.16.5)
-Requires-Dist: packaging (>=20.0)
+Requires-Dist: ase >=3.19
+Requires-Dist: tqdm
 Requires-Dist: pathos
+Requires-Dist: packaging >=20.0
 Requires-Dist: pre-commit
-Requires-Dist: scipy
-Requires-Dist: tqdm
 
 TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange  and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. 
-

{TB2J-0.9.0.dist-info → TB2J-0.9.0.2.dist-info}/RECORD

@@ -1,20 +1,21 @@
-TB2J/Jdownfolder.py,sha256=Nw2ixvn2Uq-o1wficz6rdaYHjfRN3U_kQCvrNJGNb68,6980
-TB2J/Jtensor.py,sha256=0fhfOcfVQGu75gytEnApKWTJZfg9ksKJ0anJgco5wRQ,3179
+TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
+TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
+TB2J/MAE.py,sha256=-KWqxjKJvPFuxsMjm0c3nESyUFDeFTqsV7QzPJN-Fxo,7579
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
-TB2J/__init__.py,sha256=H9NWRZb7NbeRRPLP_V1fARmLNXranorVM-OOY-8_2ug,22
+TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
 TB2J/contour.py,sha256=aw8LX6wVFCRPhcpkzuI0jGnHisvk4cezvUhkF_6Yx94,2633
 TB2J/cut_cell.py,sha256=kr9WeQhBQLm8QXL2B3NcsSYmSw-OAtJk3f9wksAOZbs,2952
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
-TB2J/exchange.py,sha256=Xg2fuUZbj-Icpqc65Ictllxvdvct8Ec4KQPAmEyo0oM,29586
+TB2J/exchange.py,sha256=dsXQhlxXaBurxa7z3YkBjqmEFFtfEy1xaHf0VT3eKZE,29581
 TB2J/exchangeCL2.py,sha256=TIr-d2X56AiGe4qEhyXyZhRuwXvQG6clJMwDmjnTOaE,10985
 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
 TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
 TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
-TB2J/green.py,sha256=X-D8UZcIyz6zh_0W9VgUUv5yXPP3KWJ6C03m6CMWE3o,13377
+TB2J/green.py,sha256=QAJbDaR91QLres5gUPk37iqVsuQdPTt92VtEYLCl240,13170
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
 TB2J/io_merge.py,sha256=t85k3L6IL9X5ys-PWK7CzResb3xJsyqM3LAlKPUe9vM,6825
 TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
@@ -22,7 +23,8 @@ TB2J/manager.py,sha256=4-4x9jJRHpUEqJuhc5HqpXfh2-Ze5G9Wg8gOtn-AqR4,15372
 TB2J/mathutils.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
 TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
 TB2J/orbmap.py,sha256=RCMJkOPGbfPrcZzcc5ia1ZMKBQWxGcyj8W1ve8BJaEw,6669
-TB2J/pauli.py,sha256=_FIF62jq2CkQdWC473a3S2F6NmzCdeCnglO9PjNVmMI,4120
+TB2J/patch.py,sha256=Z3KZklID9U8zKuk6Ek1Tq95JcY3eT4770dsdcXz6mAA,1067
+TB2J/pauli.py,sha256=zOELm7Vgxw6SMaO5l7qVWx1pBKZt25RLnEpnVM3dz_0,4545
 TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
 TB2J/plot.py,sha256=AnFIFWE2vlmj7Z6f_7-dX_O1stJN-qbuiurPj43dUCM,4104
 TB2J/rotate_atoms.py,sha256=Dwptn-wdDW4zYzjYb95yxTzuZOe9WPuLjh3d3-YcSs0,3277
@@ -31,14 +33,17 @@ TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
 TB2J/supercell.py,sha256=4hgLGPBLRUDhtD-eF29v46ex7fHdkH-OENjS2wGLFww,19588
 TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
 TB2J/utest.py,sha256=z_ahi7tpHQF9WlHNQihcQ7qzfezRJQXQt28eB1X_z64,3897
-TB2J/utils.py,sha256=_ARYKAeWfP1p5w0mEl-d7KwNfXoqC85TveYl0iCBD3c,9880
+TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
 TB2J/versioninfo.py,sha256=wZwS9QDFRVDe7rf8JyPDDI8UGdTQiO6Pb_sWv8GAegA,337
+TB2J/abacus/MAE.py,sha256=q9aSVDRZFAnZL3gHdNmde7sxj80oe-BRjwDO-ipyfew,12237
 TB2J/abacus/__init__.py,sha256=5sHiDnF2L-Y80QeET9zOiS83a5T_TQAXvnIhcYB6wNU,56
 TB2J/abacus/abacus_api.py,sha256=D_NyXW-Pno92d3RVHByx0l1HDPHQAvXsmQVt8cfIGR8,7267
-TB2J/abacus/abacus_wrapper.py,sha256=QR3ZW6v-d7dgneKwBO5s9FfCjBp-fkWMEaTO4SlcROA,8461
+TB2J/abacus/abacus_wrapper.py,sha256=PaO7qEE-h1tv2nKsV8h2RZUrmAWjkw8MKapj8Fk9U5s,9006
 TB2J/abacus/gen_exchange_abacus.py,sha256=lKZqkWMnLQtaSwgn8O5Fzr-pV6tzwoMqfZU_vbET6gU,2973
+TB2J/abacus/occupations.py,sha256=vaMVeZwldgzGDxjA7i3-2-V6akXjpgJwJFWKozJ-l2k,8947
 TB2J/abacus/orbital_api.py,sha256=l48Hn5z7TA0TH7Is4NDmz74b6B9L2ztYO4dRR37U4mQ,1562
 TB2J/abacus/stru_api.py,sha256=aBKKlZ2hvAZChVCfNxRdxH51rfHKqZn6kOlazY-yW8k,67888
+TB2J/abacus/test_density_matrix.py,sha256=f0xHOTzIssT-XTvBJrQHU0JVbvBYOE1Mduh-j7qiLO8,774
 TB2J/abacus/test_read_HRSR.py,sha256=cAT-e79jGjCBXLTJ9UYX0WvalG_yD4Awl79tTOUcwaQ,1254
 TB2J/abacus/test_read_stru.py,sha256=CpK4zWhlCVAMCmYQmp9Hy-A40OblZQLFpo5JokpNcWQ,785
 TB2J/external/__init__.py,sha256=yD_ZIMi76H49rj6GAQpiB7UlKa3TgSaMkkLHT6M-8w8,137
@@ -51,6 +56,11 @@ TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8
 TB2J/io_exchange/io_txt.py,sha256=BMr1eSILlKpgtjvDx7uw2VMAkEKSvGEPNxpaT_zev0I,10547
 TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
 TB2J/io_exchange/io_vampire.py,sha256=UllC4twf06_q2vBCnAYFzEDGvS8mSefwQXDquBuyc0M,5583
+TB2J/mathutils/__init__.py,sha256=tQLBfHkZqdVfVxPOahy42qMUkFYnFFFhM-uc4QsYFxI,27
+TB2J/mathutils/fermi.py,sha256=tzEicVoxE_5DxPDDZMvi4ynR1_Iqf-Qh0-0zfm-iVBo,480
+TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,2671
+TB2J/mathutils/lowdin.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
+TB2J/mathutils/rotate_spin.py,sha256=XtfwHGfIqI9nRYZcCd_yQ3Ud1AXVJj9fwqIHloMcaCs,1111
 TB2J/spinham/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/spinham/base_parser.py,sha256=oQRHvFE_BlUtTaTZykKgvicu40oXcbICB-D1aAt-qlA,2196
 TB2J/spinham/constants.py,sha256=y4-hRyl5EAR42k24Oa5XhAsUQtKVn1MAgyqNf-p3PrM,762
@@ -66,18 +76,18 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
 TB2J/wannier/__init__.py,sha256=7ojCbM84PYv1X1Tbo4NHI-d3gWmQsZB_xiYqbfxVV1E,80
 TB2J/wannier/w90_parser.py,sha256=dbd63LuKyv2DVUzqRINGsbDzEsOxsQyE8_Ear_LQIRg,4620
 TB2J/wannier/w90_tb_parser.py,sha256=qt8pnuprmPp9iIAYwPkPbmEzk6ZPgMq2xognoQp7vwc,4610
-TB2J-0.9.0.data/scripts/TB2J_downfold.py,sha256=F9oImXFysejCMP7eIBjbCX2jdHFOCvDW5beF1sG-UM8,1854
-TB2J-0.9.0.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-TB2J-0.9.0.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-TB2J-0.9.0.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-TB2J-0.9.0.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-TB2J-0.9.0.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-TB2J-0.9.0.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-TB2J-0.9.0.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
-TB2J-0.9.0.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
-TB2J-0.9.0.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
-TB2J-0.9.0.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-TB2J-0.9.0.dist-info/METADATA,sha256=4ooTIlcMyCl-axTuL5PI9qfK4i7k5zFEoHFl-CiYXOc,1462
-TB2J-0.9.0.dist-info/WHEEL,sha256=G16H4A3IeoQmnOrYV4ueZGKSjhipXx8zc8nu9FGlvMA,92
-TB2J-0.9.0.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-TB2J-0.9.0.dist-info/RECORD,,
+TB2J-0.9.0.2.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
+TB2J-0.9.0.2.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+TB2J-0.9.0.2.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+TB2J-0.9.0.2.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
+TB2J-0.9.0.2.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
+TB2J-0.9.0.2.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+TB2J-0.9.0.2.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+TB2J-0.9.0.2.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
+TB2J-0.9.0.2.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
+TB2J-0.9.0.2.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
+TB2J-0.9.0.2.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+TB2J-0.9.0.2.dist-info/METADATA,sha256=WhFy-Jej3lhp1tyTWrIr_J4hbutGY_DD1S5zJk1YqYk,1420
+TB2J-0.9.0.2.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
+TB2J-0.9.0.2.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+TB2J-0.9.0.2.dist-info/RECORD,,

{TB2J-0.9.0.dist-info → TB2J-0.9.0.2.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.37.1)
+Generator: bdist_wheel (0.43.0)
 Root-Is-Purelib: true
 Tag: py3-none-any