TB2J 0.9.9.14__py3-none-any.whl → 0.9.9.16__py3-none-any.whl

TB2J/Jdownfolder.py

@@ -94,7 +94,7 @@ class PWFDownfolder:
             # anchors={(0, 0, 0): (-1, -2, -3, -4)},
             # anchors={(0, 0, 0): ()},
             # use_proj=True,
-            enhance_Amn=0.0,
+            enhance_Amn=1.4,
         )
         params.update(kwargs)
         wann.set_parameters(**params)
@@ -176,7 +176,7 @@ class JDownfolder_pickle:
         self.nsite = self.nM + self.nL
 
     def _downfold(self, **kwargs):
-        JR2 = self.exc.get_full_Jtensor_for_Rlist(asr=True)
+        JR2 = self.exc.get_full_Jtensor_for_Rlist(order="i3j3_2D", asr=True)
         if self.method.lower() == "lowdin":
             d = JDownfolder(
                 JR2,

TB2J/Jtensor.py

@@ -64,8 +64,9 @@ def decompose_J_tensor(Jtensor):
     :returns:
 
     """
+    Jtensor = Jtensor.real
     Jiso = np.average(np.diag(Jtensor))
-    Dm = (Jtensor - Jtensor.T) / 2.0
+    Dm = (Jtensor - Jtensor.T).real / 2.0
     D = np.array((Dm[1, 2], Dm[2, 0], Dm[0, 1]), dtype=float)
     Jani = (Jtensor + Jtensor.T) / 2 - np.eye(3) * Jiso
     return Jiso, D, Jani

TB2J/io_exchange/io_exchange.py

@@ -430,8 +430,20 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
                 for i in range(n):
                     sum_JRi = np.sum(np.sum(Jmat, axis=0)[i])
                     Jmat[iR0][i, i] -= sum_JRi
+        elif order == "i3j3_2D":
+            Jmat = np.zeros((nR, n3, n3), dtype=float)
+            for iR, R in enumerate(self.Rlist):
+                Jmat[iR] = self.get_full_Jtensor_for_one_R_i3j3(
+                    R, Jiso=Jiso, Jani=Jani, DMI=DMI
+                ).reshape((n3, n3))
+            if asr:
+                iR0 = np.argmin(np.linalg.norm(self.Rlist, axis=1))
+                assert np.linalg.norm(self.Rlist[iR0]) == 0
+                for i in range(n3):
+                    sum_JRi = np.sum(np.sum(Jmat, axis=0)[i])
+                    Jmat[iR0][i, i] -= sum_JRi
         else:
-            raise ValueError("order must be either 'i3j3' or 'ij33'.")
+            raise ValueError("order must be either 'i3j3' or 'ij33', or 'i3j3_2D'.")
         return Jmat
 
     def write_pickle(self, path="TB2J_results", fname="TB2J.pickle"):

TB2J/io_exchange/io_vampire.py

@@ -60,7 +60,7 @@ def write_vampire_unitcell_file(cls, fname):
                     val = np.real(Jtensor[i, j] * 2.0 / J)
                     if np.abs(val) < 1e-30:
                         val = 0.0
-                    myfile.write(f"{val:<012.5e} ")
+                    myfile.write(f"{val:< 12.5e} ")
             myfile.write("\n")
 
 

{tb2j-0.9.9.14.data → tb2j-0.9.9.16.data}/scripts/TB2J_downfold.py

@@ -1,8 +1,8 @@
 #!python
 import argparse
-import os
-import sys
+
 from TB2J.Jdownfolder import JDownfolder_pickle
+from TB2J.versioninfo import print_license
 
 
 def main():
@@ -73,6 +73,15 @@ def main():
     if len(args.ligands) == []:
         print("List of ligand elements cannot be empty")
 
+    print_license()
+    print("Input path:", args.inpath)
+    print("Output path:", args.outpath)
+    print("Magnetic cation elements:", args.metals)
+    print("Ligand elements:", args.ligands)
+    print("k-mesh:", args.qmesh)
+    print("Downfolding method:", args.method)
+    print("Downfolding only isotropic part:", args.iso_only)
+    print("Begining downfolding the exchange parameters:")
     JDownfolder_pickle(
         inpath=args.inpath,
         metals=args.metals,
@@ -82,6 +91,7 @@ def main():
         iso_only=args.iso_only,
         method=args.method,
     )
+    print("Downfolding finished. Results are saved in:", args.outpath)
 
 
 main()

{tb2j-0.9.9.14.data → tb2j-0.9.9.16.data}/scripts/TB2J_merge.py

@@ -1,8 +1,8 @@
 #!python
 import argparse
-import os
-import sys
+
 from TB2J.io_merge import merge
+from TB2J.version_info import print_license
 
 
 def main():
@@ -32,14 +32,18 @@ def main():
         "--main_path",
         help="The path containning the reference structure.",
         type=str,
-        default=None
+        default=None,
     )
 
     args = parser.parse_args()
     # merge(*(args.directories), args.type.strip().lower(), path=args.output_path)
     # merge(*(args.directories), method=args.type.strip().lower(), path=args.output_path)
-    #merge2(args.directories, args.type.strip().lower(), path=args.output_path)
+    # merge2(args.directories, args.type.strip().lower(), path=args.output_path)
+    print_license()
+    print("Merging the TB2J results from the following directories: ", args.directories)
     merge(*args.directories, main_path=args.main_path, write_path=args.output_path)
+    print("Merging completed. The results are saved in:", args.output_path)
 
 
-main()
+if __name__ == "__main__":
+    main()

tb2j-0.9.9.16.data/scripts/TB2J_plot_magnon_bands.py

@@ -0,0 +1,27 @@
+#!python
+
+
+if __name__ == "__main__":
+    # add a warning messege that this functionality is under development and should not be used in production.
+    # make it visually distinct, e.g. with a different color or formatting.
+    import warnings
+
+    from TB2J.magnon.magnon3 import main
+
+    warnings.warn(
+        """ 
+        # !!!!!!!!!!!!!!!!!! WARNING: =============================
+        # 
+        # This functionality is under development and should not be used in production.
+        # It is provided for testing and development purposes only.
+        # Please use with caution and report any issues to the developers.
+        #
+        # This warning will be removed in future releases.
+        # =====================================
+
+        """,
+        UserWarning,
+        stacklevel=2,
+    )
+    # Call the main function from the magnons module
+    main()

{tb2j-0.9.9.14.dist-info → tb2j-0.9.9.16.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9.14
+Version: 0.9.9.16
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com
@@ -24,16 +24,24 @@ Requires-Dist: packaging>=20.0
 Requires-Dist: HamiltonIO>=0.2.4
 Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
-Requires-Dist: sisl>=0.9.0
 Requires-Dist: tomli>=2.0.0
 Requires-Dist: tomli-w>=1.0.0
-Requires-Dist: netcdf4
+Provides-Extra: siesta
+Requires-Dist: sisl>=0.9.0; extra == "siesta"
+Requires-Dist: netcdf4; extra == "siesta"
+Provides-Extra: lawaf
+Requires-Dist: lawaf==0.2.3; extra == "lawaf"
+Provides-Extra: all
+Requires-Dist: sisl>=0.9.0; extra == "all"
+Requires-Dist: netcdf4; extra == "all"
+Requires-Dist: lawaf==0.2.3; extra == "all"
 Dynamic: author
 Dynamic: author-email
 Dynamic: classifier
 Dynamic: description
 Dynamic: license
 Dynamic: license-file
+Dynamic: provides-extra
 Dynamic: requires-dist
 Dynamic: requires-python
 Dynamic: summary

{tb2j-0.9.9.14.dist-info → tb2j-0.9.9.16.dist-info}/RECORD

@@ -1,5 +1,5 @@
-TB2J/Jdownfolder.py,sha256=n5BeQCYP4mD9JsAPeE1F3ZKKR3SUxADfDbaG_rzi77k,9658
-TB2J/Jtensor.py,sha256=Wi06AAbfKFU6f2a2jkFr9zU2cwwfVroajTp-dwCtkTE,3160
+TB2J/Jdownfolder.py,sha256=ZKF0AVnwaJ4DPKfQ28NsJXhpOZE9_rsusEFtNCm5kls,9675
+TB2J/Jtensor.py,sha256=WRhpp5N92a6lA1jeM1hc7jYUoTOLIdMnIIKpdOyzjR4,3192
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
 TB2J/MAEGreen.py,sha256=zVLjQtFDFcRmC8PYm7MOgKnkOuFJEMKr-eoNBABUsMc,15759
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
@@ -55,12 +55,12 @@ 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=LqEnG67qDVKt4hCUywDEQvUIJ7jsQjmtueOW_J16NOE,54
-TB2J/io_exchange/io_exchange.py,sha256=TQPsxpV0vyFq-HFRRt9GQbpnmRw-5KwyM26eb9fKaoY,22743
+TB2J/io_exchange/io_exchange.py,sha256=KQNCd3G_9Ck-qQX1UMKjfEPHyv5mC3BgRot_ngpACYs,23340
 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
 TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
-TB2J/io_exchange/io_vampire.py,sha256=u4NZhqoC_JBcVq19WZfBkyM5p8u-OMuRoUrtFIcPp5E,5762
+TB2J/io_exchange/io_vampire.py,sha256=vOStLmtCiWLp9GPhZpsAmrtaRHg9KSmtOM2Fky6yCQA,5762
 TB2J/magnon/__init__.py,sha256=Q69duroGIIotgW_71ZdHYarSiJLGAu9NPYgEacUk6eI,117
 TB2J/magnon/io_exchange2.py,sha256=EcC3x6H13qq61WBsr__xKzHDtSvy_dMz1tEdUaqSG2I,23265
 TB2J/magnon/magnon3.py,sha256=PFZFiyfYTIBscVu8SzvGxtrXhT-QM66EwIhWOqgSYQE,30219
@@ -91,21 +91,21 @@ 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-0.9.9.14.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-tb2j-0.9.9.14.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-tb2j-0.9.9.14.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-tb2j-0.9.9.14.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
-tb2j-0.9.9.14.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-tb2j-0.9.9.14.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-tb2j-0.9.9.14.data/scripts/TB2J_plot_magnon_bands.py,sha256=qUbisPFLvW_j1IdTpc_jU0WiT-7CT-WErbkhNvAPM0Y,91
-tb2j-0.9.9.14.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-tb2j-0.9.9.14.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-tb2j-0.9.9.14.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
-tb2j-0.9.9.14.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
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-tb2j-0.9.9.14.dist-info/METADATA,sha256=L0ldDxhLTv7uHQ--JV6Ix8gziGJgM1xFsXXaVNJEK0M,1768
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-tb2j-0.9.9.14.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.9.14.dist-info/RECORD,,
+tb2j-0.9.9.16.data/scripts/TB2J_downfold.py,sha256=VEIiUFDkTePA13qLhITgalwGYQLMJr45I3-zrpNn3Pg,2586
+tb2j-0.9.9.16.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+tb2j-0.9.9.16.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+tb2j-0.9.9.16.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
+tb2j-0.9.9.16.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
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tb2j-0.9.9.14.data/scripts/TB2J_plot_magnon_bands.py

@@ -1,7 +0,0 @@
-#!python
-
-
-if __name__ == "__main__":
-    from TB2J.magnon.magnon3 import main
-
-    main()