TB2J 0.9.5rc0__py3-none-any.whl → 0.9.6rc0__py3-none-any.whl

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-0.9.5rc0.data → TB2J-0.9.6rc0.data}/scripts/abacus2J.py

@@ -1,8 +1,9 @@
 #!python
-from TB2J.abacus.gen_exchange_abacus import gen_exchange_abacus
-from TB2J.versioninfo import print_license
-import sys
 import argparse
+import sys
+
+from TB2J.interfaces import gen_exchange_abacus
+from TB2J.versioninfo import print_license
 
 
 def run_abacus2J():
@@ -141,7 +142,7 @@ def run_abacus2J():
         description=args.description,
         output_path=args.output_path,
         use_cache=args.use_cache,
-        np=args.np,
+        nproc=args.np,
         exclude_orbs=args.exclude_orbs,
         orb_decomposition=args.orb_decomposition,
     )

{TB2J-0.9.5rc0.data → TB2J-0.9.6rc0.data}/scripts/siesta2J.py

@@ -1,8 +1,9 @@
 #!python
-from TB2J.manager import gen_exchange_siesta
-from TB2J.versioninfo import print_license
-import sys
 import argparse
+import sys
+
+from TB2J.interfaces import gen_exchange_siesta
+from TB2J.versioninfo import print_license
 
 
 def run_siesta2J():
@@ -107,6 +108,20 @@ def run_siesta2J():
         default="TB2J_results",
     )
 
+    parser.add_argument(
+        "--split_soc",
+        help="whether the SOC part of the Hamiltonian can be read from the output of siesta. Default: False",
+        action="store_true",
+        default=False,
+    )
+
+    parser.add_argument(
+        "--orth",
+        help="whether to use orthogonalization before the diagonization of the electron Hamiltonian. Default: False",
+        action="store_true",
+        default=False,
+    )
+
     args = parser.parse_args()
 
     if args.elements is None:
@@ -134,9 +149,11 @@ def run_siesta2J():
         description=args.description,
         output_path=args.output_path,
         use_cache=args.use_cache,
-        np=args.np,
+        nproc=args.np,
         exclude_orbs=args.exclude_orbs,
         orb_decomposition=args.orb_decomposition,
+        read_H_soc=args.split_soc,
+        orth=args.orth,
     )
 
 

TB2J-0.9.6rc0.data/scripts/wann2J.py

@@ -0,0 +1,96 @@
+#!python
+import argparse
+import sys
+
+from TB2J.exchange_params import add_exchange_args_to_parser
+from TB2J.interfaces import gen_exchange
+from TB2J.versioninfo import print_license
+
+
+def run_wann2J():
+    print_license()
+    parser = argparse.ArgumentParser(
+        description="wann2J: Using magnetic force theorem to calculate exchange parameter J from wannier functions"
+    )
+    parser.add_argument(
+        "--path", help="path to the wannier files", default="./", type=str
+    )
+    parser.add_argument(
+        "--posfile", help="name of the position file", default="POSCAR", type=str
+    )
+    parser.add_argument(
+        "--prefix_spinor",
+        help="prefix to the spinor wannier files",
+        default="wannier90",
+        type=str,
+    )
+    parser.add_argument(
+        "--prefix_up",
+        help="prefix to the spin up wannier files",
+        default="wannier90.up",
+        type=str,
+    )
+    parser.add_argument(
+        "--prefix_down",
+        help="prefix to the spin down wannier files",
+        default="wannier90.dn",
+        type=str,
+    )
+    parser.add_argument(
+        "--groupby",
+        help="In the spinor case, the order of the orbitals have two conventions: 1: group by spin (orb1_up, orb2_up,... orb1_down, ...), 2,group by orbital (orb1_up, orb1_down, orb2_up, ...,). Use 'spin' in the former case and 'orbital' in the latter case. The default is spin.",
+        default="spin",
+        type=str,
+    )
+    parser.add_argument(
+        "--wannier_type",
+        help="The type of Wannier function, either Wannier90 or banddownfolder",
+        type=str,
+        default="Wannier90",
+    )
+
+    # parser.add_argument("--qspace",
+    #                    action="store_true",
+    #                    help="Whether to calculate J in qspace first and transform to real space.",
+    #                    default=False)
+
+    add_exchange_args_to_parser(parser)
+
+    args = parser.parse_args()
+
+    if args.efermi is None:
+        print("Please input fermi energy using --efermi ")
+        sys.exit()
+    if args.elements is None:
+        print("Please input the magnetic elements, e.g. --elements Fe Ni")
+        sys.exit()
+
+    gen_exchange(
+        path=args.path,
+        colinear=(not args.spinor),
+        groupby=args.groupby,
+        posfile=args.posfile,
+        efermi=args.efermi,
+        kmesh=args.kmesh,
+        magnetic_elements=args.elements,
+        Rcut=args.rcut,
+        prefix_SOC=args.prefix_spinor,
+        prefix_up=args.prefix_up,
+        prefix_dn=args.prefix_down,
+        emin=args.emin,
+        emax=args.emax,
+        nz=args.nz,
+        use_cache=args.use_cache,
+        nproc=args.np,
+        description=args.description,
+        output_path=args.output_path,
+        exclude_orbs=args.exclude_orbs,
+        wannier_type=args.wannier_type,
+        # qspace=args.qspace,
+        write_density_matrix=args.write_dm,
+        orb_decomposition=args.orb_decomposition,
+    )
+
+
+if __name__ == "__main__":
+    run_wann2J()

{TB2J-0.9.5rc0.dist-info → TB2J-0.9.6rc0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.5rc0
+Version: 0.9.6rc0
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com
@@ -14,13 +14,15 @@ Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 License-File: LICENSE
-Requires-Dist: numpy >1.16.5
+Requires-Dist: numpy <2.0
 Requires-Dist: scipy
 Requires-Dist: matplotlib
 Requires-Dist: ase >=3.19
 Requires-Dist: tqdm
 Requires-Dist: pathos
 Requires-Dist: packaging >=20.0
-Requires-Dist: HamiltonIO >=0.1.5
+Requires-Dist: HamiltonIO >=0.1.7
+Requires-Dist: pre-commit
+Requires-Dist: sympair >0.1.0
 
 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-0.9.5rc0.dist-info → TB2J-0.9.6rc0.dist-info}/RECORD

@@ -1,73 +1,72 @@
 TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
 TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
-TB2J/MAE.py,sha256=-KWqxjKJvPFuxsMjm0c3nESyUFDeFTqsV7QzPJN-Fxo,7579
+TB2J/MAE.py,sha256=ugyQ2fwp1c8I8LYjCkoMjHZ9KEscSxmA52VkU-ESj2c,10279
 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/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/contour.py,sha256=4wFZSPV81WwuUrvn1MENMnP-cW5ICDy8azOdTO8HJdw,2877
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
-TB2J/exchange.py,sha256=Tltunv85eNr-jsVL_SvfqG_WVkQyJX99RszaJRQRBD8,29945
-TB2J/exchangeCL2.py,sha256=QSbQ_WxgJyiByn2U-tJ3xy2iYIQI8YMrN3vhw9_k2Cs,11149
+TB2J/exchange.py,sha256=DRu01Ki6ykQPQ0QXXHACDXSMyVnN4-Ldk99ZjEXeef4,28393
+TB2J/exchangeCL2.py,sha256=vJgVBpvtTE2K7Xf7hGQNc3C87VvVXTa689Qd5827ItE,11165
+TB2J/exchange_params.py,sha256=zhOPyvgngPXlYbZ8TUEFXIpYak3MPh3Lh24m8WWWgnU,5846
 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=giWSPhrLKc3ZKOpwyY3snUKFWH08GMqBlsJWbFG9Qo8,13565
+TB2J/green.py,sha256=J83mAO-wEMlNckS-s4kj4TFWVm_4PQ622dRhk-UEQQ8,14722
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
-TB2J/io_merge.py,sha256=t85k3L6IL9X5ys-PWK7CzResb3xJsyqM3LAlKPUe9vM,6825
+TB2J/io_merge.py,sha256=E1_GfAB2HGpW-ipaO2lqU9SvaslwkiLxssn4DqJpMT8,6899
 TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
-TB2J/manager.py,sha256=w_zKrmsTtlNNiR0tO3kNoQqRf9aCKdbIa8s2cgvESwI,15826
-TB2J/mathutils.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
 TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
 TB2J/orbmap.py,sha256=RCMJkOPGbfPrcZzcc5ia1ZMKBQWxGcyj8W1ve8BJaEw,6669
-TB2J/patch.py,sha256=Z3KZklID9U8zKuk6Ek1Tq95JcY3eT4770dsdcXz6mAA,1067
-TB2J/pauli.py,sha256=2UKVHyWSzNDL43KzbGYa26h550lfrlreksCEh_2tWe4,5246
+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/supercell.py,sha256=4hgLGPBLRUDhtD-eF29v46ex7fHdkH-OENjS2wGLFww,19588
+TB2J/symmetrize_J.py,sha256=2wME5qaPvAfKzaPSefLeXlGvt6AfWzhaCk3N3FDdg2w,3810
 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=MCQt1qjweJ1-NnzxH7QBCVmQ7p9K9cgE3a5mldui9TA,12055
-TB2J/abacus/gen_exchange_abacus.py,sha256=xdas1BtjLlxWdxtJPqoUousfo-Gk1iOg9jIfkgUrYjU,3017
-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
 TB2J/external/p_tqdm.py,sha256=ug1jy3-43r8iW7bC37xzPSIe0EjYKH_GUluGzMiQiDw,5831
+TB2J/interfaces/__init__.py,sha256=4tiLoXQ73Nlyi9L4j8jJXOYzXluVNPxQZkwfkQZEGHg,307
+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=fGuRZOZsFZgytxxZrlhZ-gPDQ6-LjNplbGUCH1x7T2o,6171
+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
+TB2J/interfaces/abacus/abacus_wrapper.py,sha256=LyfbiuzsE4NiPIw3GOuZDezxi7CSmLvaYWyn3doV8jQ,12015
+TB2J/interfaces/abacus/gen_exchange_abacus.py,sha256=U4s1wC_M2h0MJxlCbs92Ue8AHdMXfc6AK9BB5FjdIwU,3008
+TB2J/interfaces/abacus/orbital_api.py,sha256=9_t89bWptSw0mI9IvmYXODerj0s5e9eiKMAp74YE0Sk,1495
+TB2J/interfaces/abacus/stru_api.py,sha256=Ac03ikHRsZRXqTul4IUge7D2iG_xLh4_oyYfeP9tzGE,67881
+TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4mv8ZHM7SzItG3IVA,774
+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=RxCZ7OOxhiIzGrIidCOqxNbgLsrHUfCqDVinMvrPdmI,19354
+TB2J/io_exchange/io_exchange.py,sha256=ZeA8lpYUAQO1CqZnQL70IgS9TbAFyfPuadLGfKVf-Ms,19769
 TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSqGdd8,6739
-TB2J/io_exchange/io_pickle.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/io_exchange/io_tomsasd.py,sha256=NqkAC1Fl-CUnFA21eBzSy_S5F_oeQFJysw4UukQbN8o,4173
 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/fermi.py,sha256=72tZ5CptGmYaBUD0xLWltuH7LBXcrMUwODyW6-WqlzI,638
 TB2J/mathutils/kR_convert.py,sha256=p_9XWJVNanTzTK2rI6KRjTkbSq42la6N448-zJOsMwY,2671
-TB2J/mathutils/lowdin.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
-TB2J/mathutils/rotate_spin.py,sha256=NT12khB8lN1qf_jQ2SwnAhhtWxptZXkzpUQ2JvZEnkM,1710
+TB2J/mathutils/lowdin.py,sha256=RYbm9OcnFnjcZFdC5YcNUsI9cOJmoDLsWSSCaP0GqKQ,499
+TB2J/mathutils/rotate_spin.py,sha256=SfqadtkmoqkrD6lJ7tSCxfnv6QcEQ9_rE6Ee0gHONyk,8333
 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
-TB2J/spinham/h_matrix.py,sha256=MfHIz6RViKkEB3Mu-WcwNx5uk7A5sjAlbqVG9wYA4xk,2784
 TB2J/spinham/hamiltonian.py,sha256=OfsjlGIgFwpXaohopZcgPamSfjm3X46_zc245eyTr_A,16607
 TB2J/spinham/hamiltonian_terms.py,sha256=7e84tfEjvAfZltUkrSWi1sUEiW_itLKy83lxi5iBpcQ,9714
-TB2J/spinham/obtain_J.py,sha256=sg8tiCRRLEN57Olb3MHIuqkDhAkmu-w87AkM00ylXtA,2401
 TB2J/spinham/plot.py,sha256=tLLNqFAATVrP1kmSVLPKzn686i-CUyqu4qgOcs-okHI,6599
 TB2J/spinham/qsolver.py,sha256=Sr9I3aGfVNYn5wzwPx1QonHe6ZZUXBAujWRa7nTA5u4,4986
 TB2J/spinham/spin_api.py,sha256=oN3AKg1WQl0YzR4f5ealcJOaVoAy8d7HodIwrbXvQeY,2219
@@ -76,18 +75,19 @@ 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-0.9.5rc0.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-TB2J-0.9.5rc0.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-TB2J-0.9.5rc0.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-TB2J-0.9.5rc0.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-TB2J-0.9.5rc0.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-TB2J-0.9.5rc0.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-TB2J-0.9.5rc0.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-TB2J-0.9.5rc0.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
-TB2J-0.9.5rc0.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
-TB2J-0.9.5rc0.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
-TB2J-0.9.5rc0.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-TB2J-0.9.5rc0.dist-info/METADATA,sha256=FGkO-SIi13BZYGhx7szEosm6WT73xTVPxTyYxWNns7U,1429
-TB2J-0.9.5rc0.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
-TB2J-0.9.5rc0.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-TB2J-0.9.5rc0.dist-info/RECORD,,
+TB2J-0.9.6rc0.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
+TB2J-0.9.6rc0.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+TB2J-0.9.6rc0.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+TB2J-0.9.6rc0.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
+TB2J-0.9.6rc0.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
+TB2J-0.9.6rc0.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+TB2J-0.9.6rc0.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+TB2J-0.9.6rc0.data/scripts/abacus2J.py,sha256=_Wiu0NekWKNZ1XVAEBNQOWTi8hE_KXg6iGxfHgcdKqI,4396
+TB2J-0.9.6rc0.data/scripts/siesta2J.py,sha256=wQ9fbyiVyau7WwfusNvHxqBGfD_9_7GZmYZ6pqe6RaM,4806
+TB2J-0.9.6rc0.data/scripts/wann2J.py,sha256=pTFDf6h72I_LN_NX5UivyCoJPgwvyAyHW175nSAJvLo,2987
+TB2J-0.9.6rc0.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+TB2J-0.9.6rc0.dist-info/METADATA,sha256=vf8jPKD-mmM9q2YWia9naugRicRN6UoqH81lD6DXkEw,1482
+TB2J-0.9.6rc0.dist-info/WHEEL,sha256=R0nc6qTxuoLk7ShA2_Y-UWkN8ZdfDBG2B6Eqpz2WXbs,91
+TB2J-0.9.6rc0.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
+TB2J-0.9.6rc0.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+TB2J-0.9.6rc0.dist-info/RECORD,,

{TB2J-0.9.5rc0.dist-info → TB2J-0.9.6rc0.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: bdist_wheel (0.43.0)
+Generator: setuptools (72.1.0)
 Root-Is-Purelib: true
 Tag: py3-none-any
 

TB2J-0.9.6rc0.dist-info/entry_points.txt

@@ -0,0 +1,3 @@
+[console_scripts]
+TB2J_symmetrize.py = TB2J.symmetrize_J:symmetrize_J_cli
+lawaf2J.py = TB2J.interfaces.lawaf_interface:lawaf2J_cli