TB2J 0.9.9rc3__py3-none-any.whl → 0.9.9rc4__py3-none-any.whl

TB2J/symmetrize_J.py

@@ -1,16 +1,19 @@
-from sympair import SymmetryPairFinder, SymmetryPairGroupDict
-import numpy as np
+import copy
 from pathlib import Path
+
+import numpy as np
+from sympair import SymmetryPairFinder
+
 from TB2J.versioninfo import print_license
-import copy
 
 
 class TB2JSymmetrizer:
-    def __init__(self, exc, symprec=1e-8, verbose=True):
+    def __init__(self, exc, symprec=1e-8, verbose=True, Jonly=False):
         # 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)
@@ -28,7 +31,7 @@ class TB2JSymmetrizer:
             print(f"Finding crystal symmetry with symprec of {symprec} Angstrom.")
             print("Symmetry found:")
             print(finder.spacegroup)
-            print(f"-" * 30)
+            print("-" * 30)
         self.pgdict = finder.get_symmetry_pair_group_dict()
         self.exc = exc
         self.new_exc = copy.deepcopy(exc)
@@ -51,6 +54,11 @@ class TB2JSymmetrizer:
             for i, j, R in ijRs_spin:
                 symJdict[(R, i, j)] = Javg
         self.new_exc.exchange_Jdict = symJdict
+        if self.Jonly:
+            self.new_exc.has_dmi = False
+            self.new_exc.dmi_dict = {}
+            self.new_exc.has_uniaxial_anistropy = False
+            self.new_exc.k1_dict = {}
 
     def output(self, path="TB2J_symmetrized"):
         if path is None:
@@ -72,6 +80,7 @@ def symmetrize_J(
     fname="TB2J.pickle",
     symprec=1e-5,
     output_path="TB2J_symmetrized",
+    Jonly=False,
 ):
     """
     symmetrize the exchange parameters
@@ -109,6 +118,14 @@ def symmetrize_J_cli():
         default=1e-5,
         help="precision for symmetry detection. default is 1e-5 Angstrom",
     )
+
+    parser.add_argument(
+        "--Jonly",
+        action="store_true",
+        help="symmetrize only the exchange parameters and discard the DMI and anisotropic exchange",
+        default=False,
+    )
+
     args = parser.parse_args()
     if args.inpath is None:
         parser.print_help()

{TB2J-0.9.9rc3.dist-info → TB2J-0.9.9rc4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.9rc3
+Version: 0.9.9rc4
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{TB2J-0.9.9rc3.dist-info → TB2J-0.9.9rc4.dist-info}/RECORD

@@ -29,7 +29,7 @@ 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=2wME5qaPvAfKzaPSefLeXlGvt6AfWzhaCk3N3FDdg2w,3810
+TB2J/symmetrize_J.py,sha256=6ahB65d9UwbmQDvGR_4V7Cx-1Au1ElBOheYFQRlGRvk,4247
 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
@@ -76,19 +76,19 @@ 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-0.9.9rc3.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
-TB2J-0.9.9rc3.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
-TB2J-0.9.9rc3.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
-TB2J-0.9.9rc3.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
-TB2J-0.9.9rc3.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
-TB2J-0.9.9rc3.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
-TB2J-0.9.9rc3.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
-TB2J-0.9.9rc3.data/scripts/abacus2J.py,sha256=0HLXoJhAkiZ-ZM1cs26lncccxE8-TzC8JiDTba1h1uM,4163
-TB2J-0.9.9rc3.data/scripts/siesta2J.py,sha256=gp31LioqpPkDmMY0y_5gXIjOBPNnf080P37pRo0yjw8,4886
-TB2J-0.9.9rc3.data/scripts/wann2J.py,sha256=pTFDf6h72I_LN_NX5UivyCoJPgwvyAyHW175nSAJvLo,2987
-TB2J-0.9.9rc3.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-TB2J-0.9.9rc3.dist-info/METADATA,sha256=F741cGl_D0mYw2ToX0miZfIOlWldEAHJA3mzeAYvPwE,1482
-TB2J-0.9.9rc3.dist-info/WHEEL,sha256=UvcQYKBHoFqaQd6LKyqHw9fxEolWLQnlzP0h_LgJAfI,91
-TB2J-0.9.9rc3.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
-TB2J-0.9.9rc3.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-TB2J-0.9.9rc3.dist-info/RECORD,,
+TB2J-0.9.9rc4.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
+TB2J-0.9.9rc4.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
+TB2J-0.9.9rc4.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
+TB2J-0.9.9rc4.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
+TB2J-0.9.9rc4.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
+TB2J-0.9.9rc4.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
+TB2J-0.9.9rc4.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
+TB2J-0.9.9rc4.data/scripts/abacus2J.py,sha256=0HLXoJhAkiZ-ZM1cs26lncccxE8-TzC8JiDTba1h1uM,4163
+TB2J-0.9.9rc4.data/scripts/siesta2J.py,sha256=gp31LioqpPkDmMY0y_5gXIjOBPNnf080P37pRo0yjw8,4886
+TB2J-0.9.9rc4.data/scripts/wann2J.py,sha256=pTFDf6h72I_LN_NX5UivyCoJPgwvyAyHW175nSAJvLo,2987
+TB2J-0.9.9rc4.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+TB2J-0.9.9rc4.dist-info/METADATA,sha256=PHff7nqo8ab-J2HQ8BSg5QuHXgV4c2CsPceDxa6f5Qk,1482
+TB2J-0.9.9rc4.dist-info/WHEEL,sha256=cVxcB9AmuTcXqmwrtPhNK88dr7IR_b6qagTj0UvIEbY,91
+TB2J-0.9.9rc4.dist-info/entry_points.txt,sha256=Hdz1WC9waUzyFVmowKnbbZ6j-J4adHh_Ko6JpxGYAtE,131
+TB2J-0.9.9rc4.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+TB2J-0.9.9rc4.dist-info/RECORD,,

{TB2J-0.9.9rc3.dist-info → TB2J-0.9.9rc4.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (74.0.0)
+Generator: setuptools (74.1.2)
 Root-Is-Purelib: true
 Tag: py3-none-any