TB2J 0.9.9.15__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-0.9.9.15.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-0.9.9.15.dist-info → tb2j-0.9.9.16.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9.15
+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-0.9.9.15.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
@@ -55,7 +55,7 @@ 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
@@ -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-0.9.9.15.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-tb2j-0.9.9.15.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-tb2j-0.9.9.15.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-tb2j-0.9.9.15.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
-tb2j-0.9.9.15.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-tb2j-0.9.9.15.data/scripts/TB2J_merge.py,sha256=WQVrS2FvrjxkKukiPLY-naQxEK-d2T-bAb5n7e6ml2I,2096
-tb2j-0.9.9.15.data/scripts/TB2J_plot_magnon_bands.py,sha256=wLlueNI-wU79cmPFu4LmPDwVBMerKSb5sUlTDSPQK6I,874
-tb2j-0.9.9.15.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-tb2j-0.9.9.15.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-tb2j-0.9.9.15.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
-tb2j-0.9.9.15.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
-tb2j-0.9.9.15.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
-tb2j-0.9.9.15.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.9.15.dist-info/METADATA,sha256=4MA4Id_pqZPASA3ig_9xiICywGLB06rlUT6bPiccdW4,1768
-tb2j-0.9.9.15.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.9.15.dist-info/entry_points.txt,sha256=S81PATMTaKCIznjd3pei3Kb3q3xOy2dU-x_cAFSCS7k,194
-tb2j-0.9.9.15.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.9.15.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
+tb2j-0.9.9.16.data/scripts/TB2J_merge.py,sha256=WQVrS2FvrjxkKukiPLY-naQxEK-d2T-bAb5n7e6ml2I,2096
+tb2j-0.9.9.16.data/scripts/TB2J_plot_magnon_bands.py,sha256=wLlueNI-wU79cmPFu4LmPDwVBMerKSb5sUlTDSPQK6I,874
+tb2j-0.9.9.16.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+tb2j-0.9.9.16.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+tb2j-0.9.9.16.data/scripts/abacus2J.py,sha256=ozYI7qZyja1WEs9oCYVpeYAfVj5PGhehhmdZFcvrd3g,1795
+tb2j-0.9.9.16.data/scripts/siesta2J.py,sha256=QJ6c0DbqxaqYEesxiL5R9nK9-flNLrr7hajKfCwirYc,2318
+tb2j-0.9.9.16.data/scripts/wann2J.py,sha256=OA31VHEXbQMD-JozoLUHDF6vB9Sr62d804OApSKtSnU,3240
+tb2j-0.9.9.16.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.9.16.dist-info/METADATA,sha256=Up_Wos9bysHwYYv-H8HX_uma4j3FzVP5Mc4OSmyTo2Q,2067
+tb2j-0.9.9.16.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.9.16.dist-info/entry_points.txt,sha256=S81PATMTaKCIznjd3pei3Kb3q3xOy2dU-x_cAFSCS7k,194
+tb2j-0.9.9.16.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.9.16.dist-info/RECORD,,