TB2J 0.8.2.3__tar.gz → 0.8.2.4__tar.gz

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.8.2.3
+Version: 0.8.2.4
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Home-page: UNKNOWN
 Author: Xu He

TB2J-0.8.2.4/TB2J/__init__.py

@@ -0,0 +1 @@
+__version__ = "0.8.2.4"

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/TB2J/io_exchange/io_exchange.py

@@ -322,8 +322,6 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
         returns:
             Jmat: (3*nspin,3*nspin) matrix.
         """
-        i = self.i_spin(i)
-        j = self.i_spin(j)
         n3 = self.nspin * 3
         Jmat = np.zeros((n3, n3), dtype=float)
         for i in range(self.nspin):

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/TB2J/manager.py

@@ -296,12 +296,11 @@ def gen_exchange_siesta(
         else:
             include_orbs[element] = None
     magnetic_elements = list(include_orbs.keys())
-    print(magnetic_elements)
-    print(include_orbs)
 
     fdf = sisl.get_sile(fdf_fname)
-    geom = fdf.read_geometry()
+    # geom = fdf.read_geometry()
     H = fdf.read_hamiltonian()
+    geom = H.geometry
     if H.spin.is_colinear:
         print("Reading Siesta hamiltonian: colinear spin.")
         tbmodel_up = SislWrapper(H, spin=0, geom=geom)

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/TB2J/sisl_wrapper.py

@@ -33,7 +33,7 @@ class SislWrapper(AbstractTB):
         self.positions = g.xyz
         self.cell = np.array(g.sc.cell)
         for ia, a in enumerate(_atoms):
-            atomic_numbers.append(a.Z)
+            atomic_numbers.append(a.Z % 200)
         self.atoms = Atoms(
             numbers=atomic_numbers, cell=self.cell, positions=self.positions
         )
@@ -276,9 +276,11 @@ class SislWFSXWrapper(SislWrapper):
         energy shift to be applied to all energies. If `None` no shift is applied. (default: None)
     """
 
-    def __init__(self, geom, wfsx_sile, spin, ispin=None, shift_fermi=None):
+    def __init__(
+        self, sisl_hamiltonian, geom, wfsx_sile, spin, ispin=None, shift_fermi=None
+    ):
         # super().__init__(geom, spin=spin, ispin=ispin, shift_fermi=shift_fermi)
-        super().__init__(sisl_hamiltonian, geom=None, spin=None)
+        super().__init__(sisl_hamiltonian, geom=geom, spin=spin)
         self.geom = geom
         self.wfsx_sile = wfsx_sile
         self.read_all()

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/TB2J.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.8.2.3
+Version: 0.8.2.4
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Home-page: UNKNOWN
 Author: Xu He

{TB2J-0.8.2.3 → TB2J-0.8.2.4}/setup.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 from setuptools import setup, find_packages
 
-__version__ = "0.8.2.3"
+__version__ = "0.8.2.4"
 
 long_description = """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-0.8.2.3/TB2J/__init__.py

@@ -1 +0,0 @@
-__version__ = "0.8.2.3"