TB2J 0.9.9.7__py3-none-any.whl → 0.9.9.9__py3-none-any.whl

TB2J/__init__.py

@@ -1 +1 @@
-__version__ = "0.9.9.1"
+__version__ = "0.9.9.9"

TB2J/exchange.py

@@ -332,7 +332,6 @@ class ExchangeNCL(Exchange):
 
     def get_H_atom(self, iatom):
         orbs = self.iorb(iatom)
-        print(orbs)
         # return self.HR0[self.orb_slice[iatom], self.orb_slice[iatom]]
         return self.HR0[np.ix_(orbs, orbs)]
 

TB2J/io_exchange/io_exchange.py

@@ -263,7 +263,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
             j,
         )
         if self.exchange_Jdict is not None and key in self.exchange_Jdict:
-            return self.exchange_Jdict[key]
+            return np.real(self.exchange_Jdict[key])
         else:
             return default
 
@@ -276,7 +276,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
             j,
         )
         if self.exchange_Jdict is not None and key in self.exchange_Jdict:
-            return self.exchange_Jdict[key]
+            return np.real(self.exchange_Jdict[key])
         else:
             return default
 
@@ -289,7 +289,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
             j,
         )
         if self.dmi_ddict is not None and key in self.dmi_ddict:
-            return self.dmi_ddict[(tuple(R), i, j)]
+            return np.real(self.dmi_ddict[(tuple(R), i, j)])
         else:
             return default
 
@@ -308,7 +308,7 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
             j,
         )
         if self.Jani_dict is not None and key in self.Jani_dict:
-            return self.Jani_dict[(tuple(R), i, j)]
+            return np.real(self.Jani_dict[(tuple(R), i, j)])
         else:
             return default
 

TB2J/io_exchange/io_vampire.py

@@ -51,10 +51,13 @@ def write_vampire_unitcell_file(cls, fname):
             R, ispin, jspin = key
             Jtensor = cls.get_J_tensor(ispin, jspin, R)
             counter += 1  # starts at 0
-            myfile.write(f"{counter} {ispin} {jspin} {R[0]} {R[1]} {R[2]} ")
+            myfile.write(f"{counter:5d} {ispin:3d} {jspin:3d} {R[0]:3d} {R[1]:3d} {R[2]:3d} ")
             for i in range(3):
                 for j in range(3):
-                    myfile.write(f"{Jtensor[i,j]*2.0/J} ")
+                    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("\n")
 
 

{tb2j-0.9.9.7.dist-info → tb2j-0.9.9.9.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9.7
+Version: 0.9.9.9
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9.7.dist-info → tb2j-0.9.9.9.dist-info}/RECORD

@@ -4,14 +4,14 @@ TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
 TB2J/MAEGreen.py,sha256=Iq4hlZrKEOycPvpV66_t13WIcJ1FJgBS79NleXYpFzw,15528
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
-TB2J/__init__.py,sha256=bhvNrEcDHXt9O-K1rdRAtMHwmvdSm_-Y28VwdCZFsik,24
+TB2J/__init__.py,sha256=AuZFEUeBNk8Hny02OhG2Y1omWiUh5m4XffiIIrWZkoI,24
 TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
 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=DnrbyagHae4tSMN5aiqXOaPBIjWZqLtCO3F88pRtmEA,27000
+TB2J/exchange.py,sha256=P0GR2mlb-c_59fM_rFmc2C5zN8G7z5-cCsI7YAN5Aik,26980
 TB2J/exchangeCL2.py,sha256=P7bklMXVYX_tn9DbjEPqeTir1SeZyfPBIP1fhWUzLmY,11419
 TB2J/exchange_params.py,sha256=VW9nGVio6M_Ub9-36L_LExhjgdD1E_joYpI8AxmM360,8029
 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
@@ -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=YEFJT8nPy-aGUgGRhIgrC73pf6IQfL7bgGovUkGKv60,21273
+TB2J/io_exchange/io_exchange.py,sha256=3swwPeheUog2pLrpBnyx76_AG7pPT8mVNEwv2ZTHoRI,21309
 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=UllC4twf06_q2vBCnAYFzEDGvS8mSefwQXDquBuyc0M,5583
+TB2J/io_exchange/io_vampire.py,sha256=59Bq5NZ3z6ACDdZdNrYnLnnKPVsZVqnYx7R6LQvO52E,5725
 TB2J/magnon/__init__.py,sha256=jdUFkOlhrpHRmKavAXVcFdZgtY7lKZVzMPFlLmmCErM,113
 TB2J/magnon/io_exchange2.py,sha256=EcC3x6H13qq61WBsr__xKzHDtSvy_dMz1tEdUaqSG2I,23265
 TB2J/magnon/magnon3.py,sha256=GNqJVf73xibVbI9wVvaN2_uigbnNJKbHZxqjICwz3vw,10958
@@ -87,20 +87,20 @@ 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
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-tb2j-0.9.9.7.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-tb2j-0.9.9.7.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-tb2j-0.9.9.7.data/scripts/TB2J_magnon2.py,sha256=tMa7Fg_Wd2UytnrH3C_AsgGM7BciUW0iy6NiPlWvar8,1920
-tb2j-0.9.9.7.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
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