TB2J 0.9.9rc17__py3-none-any.whl → 0.9.9rc18__py3-none-any.whl

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/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-0.9.9rc17.dist-info → tb2j-0.9.9rc18.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9rc17
+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-0.9.9rc17.dist-info → tb2j-0.9.9rc18.dist-info}/RECORD

@@ -1,7 +1,7 @@
 TB2J/Jdownfolder.py,sha256=xs0gmcKwOA3ejXqk3JPPgnYVu8CvkK8cteuvHuu1oSk,9603
 TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
-TB2J/MAEGreen.py,sha256=pCX12GDNaOz8XgMlui8NjAERM43Ux3HyOKfiD80czXI,15306
+TB2J/MAEGreen.py,sha256=IhclMJU6TOp97fYogXWq-3dyyAW8iDJqu1FGRDdi6hM,15551
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
 TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
@@ -43,7 +43,7 @@ TB2J/interfaces/__init__.py,sha256=4tiLoXQ73Nlyi9L4j8jJXOYzXluVNPxQZkwfkQZEGHg,3
 TB2J/interfaces/gpaw_interface.py,sha256=GCDlJ-hRWfChvWwsgBDYSmVqO4sH9HAuGZTV9GqgN6c,1504
 TB2J/interfaces/lawaf_interface.py,sha256=PieLnmppdafOYsgeHznqOou1g9L1sam5jOm3KaObdqo,4408
 TB2J/interfaces/manager.py,sha256=PQMLEfMCT5GnDWSl2nI4JOgRPm_fysyR-6Y6l97xWcw,860
-TB2J/interfaces/siesta_interface.py,sha256=olvo2xdBOSNk3zn67nuKrxbW--EKPoWwEzKRBwJbrVY,7366
+TB2J/interfaces/siesta_interface.py,sha256=DACmRG89IKt_MHfmZDTORCjaUhQ6LRloLzoE1x-5IQM,7625
 TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
 TB2J/interfaces/abacus/__init__.py,sha256=leas71oCvM_HxrF4gnO5A_VKcJmDAgsI1BUctLU3OBw,177
 TB2J/interfaces/abacus/abacus_api.py,sha256=lNV4LNkLcKw7Zux4MQYM9wnh3eFTlcSqbf4Pb7pqhrk,7243
@@ -85,20 +85,20 @@ 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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