TB2J 0.9.9rc16__tar.gz → 0.9.9rc18__tar.gz

{tb2j-0.9.9rc16 → tb2j-0.9.9rc18}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc16
+Version: 0.9.9rc18
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{tb2j-0.9.9rc16 → tb2j-0.9.9rc18}/TB2J/MAEGreen.py

@@ -32,7 +32,9 @@ class MAEGreen(ExchangeNCL):
         """
         super().__init__(**kwargs)
         self.natoms = len(self.atoms)
-        if angles is None or angles == "axis":
+        if angles is None or angles == "xyz":
+            self.set_angles_xyz()
+        elif angles == "axis":
             self.set_angles_axis()
         elif angles == "scan":
             self.set_angles_scan()
@@ -51,6 +53,12 @@ class MAEGreen(ExchangeNCL):
         self.es_atom = np.zeros((nangles, self.natoms), dtype=complex)
         self.es_atom_orb = DefaultDict(lambda: 0)
 
+    def set_angles_xyz(self):
+        """theta and phi are defined as the x, y, z, xy, yz, xz, xyz, x-yz, -xyz, -x-yz axis."""
+        self.thetas = [ np.pi / 2, np.pi / 2, 0.0]
+        self.phis = [ np.pi / 2,  0, 0.0]
+
+
     def set_angles_axis(self):
         """theta and phi are defined as the x, y, z, xy, yz, xz, xyz, x-yz, -xyz, -x-yz axis."""
         self.thetas = [0, np.pi / 2, np.pi / 2, np.pi / 2, np.pi, 0, np.pi / 2, 0, 0, 0]
@@ -75,7 +83,6 @@ class MAEGreen(ExchangeNCL):
         self.thetas = thetas
         self.phis = phis
         self.angle_pairs = list(zip(thetas, phis))
-        # remove duplicates of angles using sets.
         self.angle_pairs = list(set(self.angle_pairs))
         self.thetas, self.phis = zip(*self.angle_pairs)
 
@@ -277,18 +284,18 @@ class MAEGreen(ExchangeNCL):
                     f.write(f"{ea*1e3:.8f} ")
                 f.write("\n")
 
-        self.ani = self.fit_anisotropy_tensor()
-        with open(fname_tensor, "w") as f:
-            f.write("# Anisotropy tensor in meV\n")
-            f.write(f"{self.ani.tensor_strings(include_isotropic=False)}\n")
+        #self.ani = self.fit_anisotropy_tensor()
+        #with open(fname_tensor, "w") as f:
+        #    f.write("# Anisotropy tensor in meV\n")
+        #    f.write(f"{self.ani.tensor_strings(include_isotropic=False)}\n")
 
-        if figure3d is not None:
-            self.ani.plot_3d(figname=fname_fig3d, show=False)
+        #if figure3d is not None:
+        #    self.ani.plot_3d(figname=fname_fig3d, show=False)
 
-        if figure_contourf is not None:
-            self.ani.plot_contourf(figname=fname_figcontourf, show=False)
+        #if figure_contourf is not None:
+        #    self.ani.plot_contourf(figname=fname_figcontourf, show=False)
 
-        plt.close()
+        #plt.close()
         gc.collect()
 
         with open(fname_orb, "w") as f:

{tb2j-0.9.9rc16 → tb2j-0.9.9rc18}/TB2J/interfaces/siesta_interface.py

@@ -5,6 +5,7 @@ import numpy as np
 from TB2J.exchange import ExchangeNCL
 from TB2J.exchangeCL2 import ExchangeCL2
 from TB2J.MAEGreen import MAEGreen
+from TB2J.io_merge import merge
 
 try:
     from HamiltonIO.siesta import SislParser
@@ -156,18 +157,18 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
                 atoms=model.atoms,
                 basis=basis,
                 efermi=None,
-                angles="miller",
+                angles="axis",
                 # magnetic_elements=magnetic_elements,
                 # include_orbs=include_orbs,
                 **exargs,
             )
-            # thetas = [0, np.pi / 2, np.pi, 3 * np.pi / 2]
-            # phis = [0, 0, 0, 0]
-            # MAE.set_angles(thetas=thetas, phis=phis)
+            #thetas = [0, np.pi / 2, np.pi, 3 * np.pi / 2]
+            #phis = [0, 0, 0, 0]
+            #MAE.set_angles(thetas=thetas, phis=phis)
             MAE.run(output_path=f"{output_path}_anisotropy", with_eigen=False)
-            print(
-                f"MAE calculation finished. The results are in {output_path} directory."
-            )
+            #print(
+            #    f"MAE calculation finished. The results are in {output_path} directory."
+            #)
 
             angle = {"x": (np.pi / 2, 0), "y": (np.pi / 2, np.pi / 2), "z": (0, 0)}
             for key, val in angle.items():
@@ -191,3 +192,9 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
                 print(
                     f"All calculation finished. The results are in {output_path_full} directory."
                 )
+            
+
+            merge("TB2J_results_x", "TB2J_results_y", "TB2J_results_z", main_path=None, save=True, write_path='TB2J_results')
+            print("Final TB2J_results written to TB2J_results directory.")
+            
+

{tb2j-0.9.9rc16 → tb2j-0.9.9rc18}/TB2J/io_exchange/__init__.py

@@ -1 +1,3 @@
 from .io_exchange import SpinIO
+
+__all__ = ["SpinIO"]

tb2j-0.9.9rc18/TB2J/magnon/__init__.py

@@ -0,0 +1,3 @@
+from .io_exchange2 import ExchangeIO, plot_tb2j_magnon_bands
+
+__all__ = ["ExchangeIO", "plot_tb2j_magnon_bands"]