TB2J 0.9.9rc5__py3-none-any.whl → 0.9.9rc7__py3-none-any.whl

TB2J/mycfr.py

@@ -0,0 +1,114 @@
+# -*- coding: utf-8 -*-
+# File: mycfr.py
+# Time: 2017/12/10 19:29:43
+"""
+Continued fraction representation.
+"""
+
+import numpy as np
+from scipy.linalg import eig
+
+kb = 8.61733e-5  # Boltzmann constant in eV
+
+
+class CFR:
+    """
+    Integration with the continued fraction representation.
+    """
+
+    def __init__(self, nz=50, T=60):
+        self.nz = nz
+        self.T = 600
+        self.beta = 1 / (kb * self.T)
+        self.Rinf = 1e10
+        if nz <= 0:
+            raise ValueError("nz should be larger than 0.")
+        else:
+            self.prepare_poles()
+
+    def prepare_poles(self):
+        ##b_mat = [1 / (2.0 * np.sqrt((2 * (j + 1) - 1) * (2 * (j + 1) + 1)) / (kb * self.#T)) for j in range(0, self.nz- 1)]
+        jmat = np.arange(0, self.nz - 1)
+        b_mat = 1 / (2.0 * np.sqrt((2 * (jmat + 1) - 1) * (2 * (jmat + 1) + 1)))
+        b_mat = np.diag(b_mat, -1) + np.diag(b_mat, 1)
+        self.poles, residules = eig(b_mat)
+
+        residules = 0.25 * np.abs(residules[0, :]) ** 2 / self.poles**2
+        # residules = 0.25 * np.diag(residules) ** 2 / self.poles**2
+
+        # self.weights = np.where(
+        #        #np.real(self.poles) > 0, 4.0j / self.beta * residules, 0.0
+        #        #np.real(self.poles) > 0, 2.0j / self.beta * residules, 2.0j / self.beta * residules
+        #    np.real(self.poles) > 0, 2.0j / self.beta * residules, 0.0
+        # )
+
+        # self.path = 1j / self.poles * kb * self.T
+
+        self.path = []
+        self.weights = []
+        for p, r in zip(self.poles, residules):
+            if p > 0:
+                self.path.append(1j / p * kb * self.T)
+                w = 2.0j / self.beta * r
+                self.weights.append(w)
+                self.path.append(-1j / p * kb * self.T)
+                self.weights.append(w)
+
+        self.path = np.array(self.path)
+        self.weights = np.array(self.weights)
+
+        # from J. Phys. Soc. Jpn. 88, 114706 (2019)
+        # A_mat =  -1/2 *np.diag(1, -1) + np.diag(1, 1)
+        # B_mat = np.diag([2*i-1 for i in range(1, self.nz)])
+        # eigp, eigv = eig(A_mat, B_mat)
+        # zp = 1j / eigp * kb * self.T
+        # Rp = 0.25 * np.diag(eigv)**2 * zp **2
+
+        # add a point to the poles: 1e10j
+        self.path = np.concatenate((self.path, [self.Rinf * 1j]))
+        # self.path = np.concatenate((self.path, [0.0]))
+        self.npoles = len(self.poles)
+
+        # add weights for the point 1e10j
+        # self.weights = np.concatenate((self.weights, [-self.Rinf]))
+        self.weights = np.concatenate((self.weights, [00.0]))
+        # zeros moment is 1j * R * test_gf(1j * R), but the real part of it will be taken. In contrast to the other part, where the imaginary part is taken.
+
+    def integrate_values(self, gf_vals, imag=False):
+        ret = 0
+        for i in range(self.npoles + 1):
+            ret += self.weights[i] * gf_vals[i]
+        ret *= (
+            -np.pi / 2
+        )  # This is to be compatible with the integration of contour, where /-np.pi is used after the integration. And the factor of 2 is because the Fermi function here is 2-fold degenerate.
+        if imag:
+            return np.imag(ret)
+        return ret
+
+    def integrate_func(self, gf, ef=0):
+        """
+        Integration with the continued fraction representation.
+
+        :param gf: Green's function
+        :param ef: Fermi energy
+        :return: integration result
+        """
+        path = self.path
+        gf_vals = gf(path, ef=ef)
+        return self.integrate_values(gf_vals)
+
+
+def test_cfr():
+    cfr = CFR(nz=100)
+
+    def test_gf(z, ef=0.1):
+        return 1 / (z - 3 + ef)
+
+    r = cfr.integrate_func(test_gf, ef=2)
+    r = -np.imag(r) / np.pi * 2
+    print(r)
+    return r
+
+
+if __name__ == "__main__":
+    test_cfr()

TB2J/orbital_magmom.py

@@ -0,0 +1,36 @@
+"""
+utilities to handel orbital magnetic moments
+"""
+
+import numpy as np
+
+
+def complex_spherical_harmonic_to_real_spherical_harmonic(l=1):
+    """
+    matrix to convert the complex spherical harmonics to real spherical harmonics
+    """
+    MCR = np.zeros((2 * l + 1, 2 * l + 1), dtype=np.complex128)
+    MCR[0 + l, 0 + l] = 1.0
+    for m in range(1, l + 1):
+        mi = m + l
+        mpi = -m + l
+        MCR[mi, mi] = (-1) ** m / 2
+        MCR[mi, mpi] = 1.0 / 2
+        MCR[mpi, mi] = -1j * (-1) ** m / 2
+        MCR[mpi, mpi] = 1j / 2
+
+    return MCR
+
+
+def test_complex_spherical_harmonic_to_real_spherical_harmonic():
+    """
+    test the conversion matrix
+    """
+    l = 3
+    MCR = complex_spherical_harmonic_to_real_spherical_harmonic(l)
+    # print(MCR*np.sqrt(2))
+    print(MCR * 2)
+
+
+if __name__ == "__main__":
+    test_complex_spherical_harmonic_to_real_spherical_harmonic()

TB2J/orbmap.py

@@ -28,14 +28,14 @@ def map_orbs_matrix(orblist, spinor=False, include_only=None):
 
     norb = len(orblist)
 
-    print("orblist: ", orblist)
+    # print("orblist: ", orblist)
     ss = [split_orb_name(orb) for orb in orblist]
     orbdict = dict(zip(ss, range(norb)))
 
     reduced_orbdict = defaultdict(lambda: [])
 
-    print(f"Orbital dictionary: {orbdict}")
-    print("include_only: ", include_only)
+    # print(f"Orbital dictionary: {orbdict}")
+    # print("include_only: ", include_only)
 
     if include_only is None:
         for key, val in orbdict.items():
@@ -46,7 +46,7 @@ def map_orbs_matrix(orblist, spinor=False, include_only=None):
                 # [:2] for 3d, 4d, 5d, etc. and [:1] for s, p, d, etc
                 reduced_orbdict[key[0]].append(val)
 
-    print(f"reduced_orbdict: {reduced_orbdict}")
+    # print(f"reduced_orbdict: {reduced_orbdict}")
     reduced_orbs = tuple(reduced_orbdict.keys())
     ngroup = len(reduced_orbdict)
     mmat = np.zeros((norb, ngroup), dtype=int)

TB2J/symmetrize_J.py

@@ -9,11 +9,12 @@ from TB2J.versioninfo import print_license
 
 
 class TB2JSymmetrizer:
-    def __init__(self, exc, symprec=1e-8, verbose=True, Jonly=False):
+    def __init__(self, exc, symprec=1e-8, verbose=True, Jonly=True):
         # list of pairs with the index of atoms
         ijRs = exc.ijR_list_index_atom()
         finder = SymmetryPairFinder(atoms=exc.atoms, pairs=ijRs, symprec=symprec)
         self.verbose = verbose
+        self.Jonly = Jonly
 
         if verbose:
             print("=" * 30)
@@ -24,6 +25,12 @@ class TB2JSymmetrizer:
             )
             print("-" * 30)
             if exc.has_dmi:
+                # raise NotImplementedError(
+                #    "Symmetrization of DMI is not yet implemented."
+                #    )
+                # raise Warning(
+                #        "WARNING: Symmetrization of DMI is not yet implemented."
+                #        )
                 print(
                     "WARNING: Currently only the isotropic exchange is symmetrized. Symmetrization of DMI and anisotropic exchange are not yet implemented."
                 )
@@ -32,7 +39,7 @@ class TB2JSymmetrizer:
             print("Symmetry found:")
             print(finder.spacegroup)
             print("-" * 30)
-        self.pgdict = finder.get_symmetry_pair_group_dict()
+        self.pldict = finder.get_symmetry_pair_list_dict()
         self.exc = exc
         self.new_exc = copy.deepcopy(exc)
         self.Jonly = Jonly
@@ -45,21 +52,25 @@ class TB2JSymmetrizer:
         Symmetrize the exchange parameters J.
         """
         symJdict = {}
+        reduced_symJdict = {}
         # Jdict = self.exc.exchange_Jdict
-        # ngroup = self.pgdict
-        for pairgroup in self.pgdict.groups:
-            ijRs = pairgroup.get_all_ijR()
+        for ishell, pairlist in enumerate(self.pldict.pairlists):
+            ijRs = pairlist.get_all_ijR()
             ijRs_spin = [self.exc.ijR_index_atom_to_spin(*ijR) for ijR in ijRs]
             Js = [self.exc.get_J(*ijR_spin) for ijR_spin in ijRs_spin]
             Javg = np.average(Js)
             for i, j, R in ijRs_spin:
                 symJdict[(R, i, j)] = Javg
+            ijRs_ref = ijRs_spin[0]
+            i, j, R = ijRs_ref
+            reduced_symJdict[(R, i, j)] = Javg
         self.new_exc.exchange_Jdict = symJdict
         if self.Jonly:
             self.new_exc.has_dmi = False
             self.new_exc.dmi_ddict = None
             self.new_exc.has_bilinear = False
             self.new_exc.Jani_dict = None
+            self.new_exc.reduced_exchange_Jdict = reduced_symJdict
             self.has_uniaxial_anisotropy = False
             self.k1 = None
             self.k1dir = None
@@ -123,11 +134,12 @@ def symmetrize_J_cli():
         help="precision for symmetry detection. default is 1e-5 Angstrom",
     )
 
-    parser.add_argument(
-        "-Jonly",
-        action="store_true",
-        help="Symmetrize only the exchange parameters. Do not output DMI and anisotropic exchange.",
-    )
+    # parser.add_argument(
+    #    "--Jonly",
+    #    action="store_true",
+    #    help="symmetrize only the exchange parameters and discard the DMI and anisotropic exchange",
+    #    default=True,
+    # )
 
     args = parser.parse_args()
     if args.inpath is None:
@@ -137,7 +149,8 @@ def symmetrize_J_cli():
         path=args.inpath,
         output_path=args.outpath,
         symprec=args.symprec,
-        Jonly=args.Jonly,
+        # Jonly=args.Jonly,
+        Jonly=True,
     )
 
 

{TB2J-0.9.9rc5.dist-info → tb2j-0.9.9rc7.dist-info}/METADATA

@@ -1,6 +1,6 @@
-Metadata-Version: 2.1
+Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc5
+Version: 0.9.9rc7
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com
@@ -14,15 +14,24 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 License-File: LICENSE
-Requires-Dist: numpy <2.0
+Requires-Dist: numpy<2.0
 Requires-Dist: scipy
 Requires-Dist: matplotlib
-Requires-Dist: ase >=3.19
+Requires-Dist: ase>=3.19
 Requires-Dist: tqdm
 Requires-Dist: pathos
-Requires-Dist: packaging >=20.0
-Requires-Dist: HamiltonIO >=0.1.9
+Requires-Dist: packaging>=20.0
+Requires-Dist: HamiltonIO>=0.1.9
 Requires-Dist: pre-commit
-Requires-Dist: sympair >0.1.0
+Requires-Dist: sympair>0.1.0
+Dynamic: author
+Dynamic: author-email
+Dynamic: classifier
+Dynamic: description
+Dynamic: license
+Dynamic: license-file
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
 
 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-0.9.9rc5.dist-info → tb2j-0.9.9rc7.dist-info}/RECORD

@@ -1,35 +1,37 @@
-TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
+TB2J/Jdownfolder.py,sha256=xs0gmcKwOA3ejXqk3JPPgnYVu8CvkK8cteuvHuu1oSk,9603
 TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
-TB2J/MAEGreen.py,sha256=DycefzJMqVRXu4QUBtKFF4KQMdXpWF3QhbjupUgD0y4,10826
+TB2J/MAEGreen.py,sha256=pCX12GDNaOz8XgMlui8NjAERM43Ux3HyOKfiD80czXI,15306
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
 TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
-TB2J/anisotropy.py,sha256=zz4ID6_Yjf5gxPJt1psc6liNKhTG8X5AtHdpq0dCEzM,22616
+TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
-TB2J/contour.py,sha256=4wFZSPV81WwuUrvn1MENMnP-cW5ICDy8azOdTO8HJdw,2877
+TB2J/contour.py,sha256=zLHQZZ3hhgLkLFPATCraLOJyLJKLC0fba_L_5sRz23o,3246
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
-TB2J/exchange.py,sha256=IToRCS5JPXnANuWTqUzNPJgax1o3hjJPAOto2FGq3Ws,25794
-TB2J/exchangeCL2.py,sha256=vJgVBpvtTE2K7Xf7hGQNc3C87VvVXTa689Qd5827ItE,11165
-TB2J/exchange_params.py,sha256=govA4khUpWObE0UP_7hCCU55YpuZmrmqBD-SMCHhoz4,6963
+TB2J/exchange.py,sha256=742vEE8DQJuWBTlq45RQoPy0-_n_TT6BZOb_DoTpDKI,25739
+TB2J/exchangeCL2.py,sha256=P7bklMXVYX_tn9DbjEPqeTir1SeZyfPBIP1fhWUzLmY,11419
+TB2J/exchange_params.py,sha256=AcGYYky27DXSF3yDZWVjksr_3rt6im6qeIzpOwvqssk,7141
 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=MpO834p4esu-uJeVP6IrFvzxrr_wRoHTDX7OfH5wRSs,16627
+TB2J/green.py,sha256=ySXjoV3Cj_E2C41dRfc3TkS7M4vmM6qcHXkt-_-jxsY,17071
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
 TB2J/io_merge.py,sha256=E1_GfAB2HGpW-ipaO2lqU9SvaslwkiLxssn4DqJpMT8,6899
-TB2J/kpoints.py,sha256=kOYmIAYMicK1dXy5a-IIkBr2NwRQdXPGr3uUWYg0IKw,2664
+TB2J/kpoints.py,sha256=9L7tBarFBHoIhpuc9zuwA6HdnlgH834SQrPek4yRoWk,3191
 TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
-TB2J/orbmap.py,sha256=g5Lhp6UkDZ7-1T9k0oO43gb2O7j2aGVKMdUeM3QdNAY,7186
+TB2J/mycfr.py,sha256=Wgj6PpA-oVuxm8Hh32FVw_vthozVBrDJhRV1hA1ku44,3752
+TB2J/orbital_magmom.py,sha256=JTwO9ZDgRRQndqR9aFIua4eTvwLMoGsTiY_HaIPMZ2I,889
+TB2J/orbmap.py,sha256=XLQjKMxCy2eADaM5eb2F_zG08V7lzpXJxp5uEtTeVYI,7194
 TB2J/pauli.py,sha256=ESpAhk6LG5ugzuW1YFUTqiDxcg-pQ7wNnzR2FtUnvKM,5295
 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
 TB2J/rotate_siestaDM.py,sha256=eR97rspdrRaK9YTwQwUKfobI0S9UnEcbEZ2f5IgR7Tk,1070
 TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
-TB2J/symmetrize_J.py,sha256=RU2B6J5IFvVbnTvojSsixpP368MVtxqwbL5H_eUD6RY,4436
+TB2J/symmetrize_J.py,sha256=gN6Y8zV4IrO5rPh0SG8KHkekrJjMQzNY4GGe2ZBtwbc,4993
 TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
 TB2J/utest.py,sha256=z_ahi7tpHQF9WlHNQihcQ7qzfezRJQXQt28eB1X_z64,3897
 TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
@@ -40,7 +42,7 @@ TB2J/interfaces/__init__.py,sha256=4tiLoXQ73Nlyi9L4j8jJXOYzXluVNPxQZkwfkQZEGHg,3
 TB2J/interfaces/gpaw_interface.py,sha256=GCDlJ-hRWfChvWwsgBDYSmVqO4sH9HAuGZTV9GqgN6c,1504
 TB2J/interfaces/lawaf_interface.py,sha256=PieLnmppdafOYsgeHznqOou1g9L1sam5jOm3KaObdqo,4408
 TB2J/interfaces/manager.py,sha256=PQMLEfMCT5GnDWSl2nI4JOgRPm_fysyR-6Y6l97xWcw,860
-TB2J/interfaces/siesta_interface.py,sha256=VXdvMD4JYcV8uTuVaFVAHc0rRBEcXz22nfcI7S3co68,7315
+TB2J/interfaces/siesta_interface.py,sha256=olvo2xdBOSNk3zn67nuKrxbW--EKPoWwEzKRBwJbrVY,7366
 TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
 TB2J/interfaces/abacus/__init__.py,sha256=leas71oCvM_HxrF4gnO5A_VKcJmDAgsI1BUctLU3OBw,177
 TB2J/interfaces/abacus/abacus_api.py,sha256=lNV4LNkLcKw7Zux4MQYM9wnh3eFTlcSqbf4Pb7pqhrk,7243
@@ -52,7 +54,8 @@ TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4
 TB2J/interfaces/abacus/test_read_HRSR.py,sha256=W1oO_yigT50Yb5_u-KB_IfTpM7kArGkBuMSMs0H4CTs,1235
 TB2J/interfaces/abacus/test_read_stru.py,sha256=hoKPHVco8vwzC7Gao4bOPCdAPhh29x-9DTJJqRr7AYM,788
 TB2J/io_exchange/__init__.py,sha256=KfGHum7B8E4G_KKfillqw0lErtoyKEuFUUttHLs-mg4,32
-TB2J/io_exchange/io_exchange.py,sha256=ZeA8lpYUAQO1CqZnQL70IgS9TbAFyfPuadLGfKVf-Ms,19769
+TB2J/io_exchange/io_exchange.py,sha256=7-Xt7_K5FKVrFkFvBrHhJGCRrL2Sw7zY-93GRBBv2GM,21050
+TB2J/io_exchange/io_matjes.py,sha256=klM5Z_t2kk0y_1IoqIILLnhUgjHQmXXmsXiono2LeMU,8594
 TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSqGdd8,6739
 TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8o,4173
 TB2J/io_exchange/io_txt.py,sha256=BMr1eSILlKpgtjvDx7uw2VMAkEKSvGEPNxpaT_zev0I,10547
@@ -60,6 +63,7 @@ TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU
 TB2J/io_exchange/io_vampire.py,sha256=UllC4twf06_q2vBCnAYFzEDGvS8mSefwQXDquBuyc0M,5583
 TB2J/mathutils/__init__.py,sha256=tQLBfHkZqdVfVxPOahy42qMUkFYnFFFhM-uc4QsYFxI,27
 TB2J/mathutils/fermi.py,sha256=72tZ5CptGmYaBUD0xLWltuH7LBXcrMUwODyW6-WqlzI,638
+TB2J/mathutils/fibonacci_sphere.py,sha256=l0USn25ZCAWF6l4UleyWaeLthsj9TThV9iWmfi6DbaM,2344
 TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,2671
 TB2J/mathutils/lowdin.py,sha256=RYbm9OcnFnjcZFdC5YcNUsI9cOJmoDLsWSSCaP0GqKQ,499
 TB2J/mathutils/rotate_spin.py,sha256=lbGzve_36FyNjanXqdxYDb102kA4_5OycRlBcm-tH-g,8360
@@ -76,19 +80,19 @@ 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-0.9.9rc5.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-TB2J-0.9.9rc5.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-TB2J-0.9.9rc5.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-TB2J-0.9.9rc5.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-TB2J-0.9.9rc5.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-TB2J-0.9.9rc5.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-TB2J-0.9.9rc5.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-TB2J-0.9.9rc5.data/scripts/abacus2J.py,sha256=0HLXoJhAkiZ-ZM1cs26lncccxE8-TzC8JiDTba1h1uM,4163
-TB2J-0.9.9rc5.data/scripts/siesta2J.py,sha256=gp31LioqpPkDmMY0y_5gXIjOBPNnf080P37pRo0yjw8,4886
-TB2J-0.9.9rc5.data/scripts/wann2J.py,sha256=pTFDf6h72I_LN_NX5UivyCoJPgwvyAyHW175nSAJvLo,2987
-TB2J-0.9.9rc5.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-TB2J-0.9.9rc5.dist-info/METADATA,sha256=6ktitYVnrQtZSd3gBzL38bWY4xR62WKQAJ4_TPypeaM,1482
-TB2J-0.9.9rc5.dist-info/WHEEL,sha256=cVxcB9AmuTcXqmwrtPhNK88dr7IR_b6qagTj0UvIEbY,91
-TB2J-0.9.9rc5.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
-TB2J-0.9.9rc5.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-TB2J-0.9.9rc5.dist-info/RECORD,,
+tb2j-0.9.9rc7.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
+tb2j-0.9.9rc7.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+tb2j-0.9.9rc7.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+tb2j-0.9.9rc7.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
+tb2j-0.9.9rc7.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
+tb2j-0.9.9rc7.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+tb2j-0.9.9rc7.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+tb2j-0.9.9rc7.data/scripts/abacus2J.py,sha256=0HLXoJhAkiZ-ZM1cs26lncccxE8-TzC8JiDTba1h1uM,4163
+tb2j-0.9.9rc7.data/scripts/siesta2J.py,sha256=gp31LioqpPkDmMY0y_5gXIjOBPNnf080P37pRo0yjw8,4886
+tb2j-0.9.9rc7.data/scripts/wann2J.py,sha256=pTFDf6h72I_LN_NX5UivyCoJPgwvyAyHW175nSAJvLo,2987
+tb2j-0.9.9rc7.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.9rc7.dist-info/METADATA,sha256=H5g8ApE237zxKx8_mx0Fr1fUCz2m97VkgDY5LBFYzlg,1660
+tb2j-0.9.9rc7.dist-info/WHEEL,sha256=1tXe9gY0PYatrMPMDd6jXqjfpz_B-Wqm32CPfRC58XU,91
+tb2j-0.9.9rc7.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
+tb2j-0.9.9rc7.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.9rc7.dist-info/RECORD,,

{TB2J-0.9.9rc5.dist-info → tb2j-0.9.9rc7.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (74.1.2)
+Generator: setuptools (77.0.3)
 Root-Is-Purelib: true
 Tag: py3-none-any