TB2J 0.9.9.10__py3-none-any.whl → 0.9.9.13__py3-none-any.whl

TB2J/Jtensor.py

@@ -71,22 +71,21 @@ def decompose_J_tensor(Jtensor):
     return Jiso, D, Jani
 
 
-def combine_J_tensor(Jiso=0.0, D=np.zeros(3), Jani=np.zeros((3, 3), dtype=float)):
+def combine_J_tensor(Jiso=None, D=None, Jani=None, dtype=float):
     """Combine isotropic exchange, DMI, and anisotropic exchange into tensor form
-
     :param Jiso: scalar, isotropice exchange
     :param D: vector, DMI.
     :param Jani: 3x3 matrix anisotropic exchange
     :returns:  A 3x3 matrix, the exchange paraemter in tensor form.
     """
-    Jtensor = np.zeros((3, 3), dtype=complex)
+    Jtensor = np.zeros((3, 3), dtype=dtype)
     if Jiso is not None:
-        Jtensor += np.eye(3, dtype=float) * Jiso
+        Jtensor += np.eye(3, dtype=dtype) * Jiso
     if Jani is not None:
-        Jtensor += np.array(Jani, dtype=float)
+        Jtensor += np.array(Jani, dtype=dtype)
     if D is not None:
         Jtensor += np.array(
-            [[0, D[2], -D[1]], [-D[2], 0, D[0]], [D[1], -D[0], 0]], dtype=float
+            [[0, D[2], -D[1]], [-D[2], 0, D[0]], [D[1], -D[0], 0]], dtype=dtype
         )
     return Jtensor
 

TB2J/MAEGreen.py

@@ -43,6 +43,8 @@ class MAEGreen(ExchangeNCL):
             self.set_angles_random()
         elif angles == "miller":
             self.set_angles_miller()
+        elif angles == "ztox":
+            self.set_angels_ztox()
         else:
             self.thetas = angles[0]
             self.phis = angles[1]
@@ -92,6 +94,12 @@ class MAEGreen(ExchangeNCL):
                 self.thetas.append(i * np.pi / 180)
                 self.phis.append(j * np.pi / 180)
 
+    def set_angels_ztox(self, n=16):  
+        """Set angles for a scan from z to x"""
+        self.thetas = np.linspace(0, np.pi, n)
+        self.phis = np.zeros(n)
+
+
     def set_angles_random(self, n=16):
         # n random pairs of theta, phi
         self.thetas = np.random.random(n) * np.pi

TB2J/__init__.py

@@ -1 +1 @@
-__version__ = "0.9.9.9"
+__version__ = "0.9.9.12"

TB2J/exchange.py

@@ -48,7 +48,7 @@ class Exchange(ExchangeParams):
         self.emin = self.G.find_energy_ingap(rbound=self.efermi - 15.0) - self.efermi
         # self.emin = self.G.find_energy_ingap(rbound=self.efermi - 15.0) - self.efermi
         # self.emin = -42.0
-        print(f"A gap is found at {self.emin}, set emin to it.")
+        #print(f"A gap is found at {self.emin}, set emin to it.")
 
     def set_tbmodels(self, tbmodels):
         pass

TB2J/interfaces/abacus/stru_api.py

@@ -7,11 +7,13 @@
 Modified on Wed Aug 01 11:44:51 2022
 @author: Ji Yu-yang
 """
+import warnings
+warnings.simplefilter(action='ignore', category=FutureWarning)
+
 
 import os
 import re
 import shutil
-import warnings
 from pathlib import Path
 
 import numpy as np

TB2J/interfaces/siesta_interface.py

@@ -157,7 +157,7 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
                 atoms=model.atoms,
                 basis=basis,
                 efermi=None,
-                angles="axis",
+                angles="xyz",
                 # magnetic_elements=magnetic_elements,
                 # include_orbs=include_orbs,
                 **exargs,
@@ -165,6 +165,7 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
             # thetas = [0, np.pi / 2, np.pi, 3 * np.pi / 2]
             # phis = [0, 0, 0, 0]
             # MAE.set_angles(thetas=thetas, phis=phis)
+            #MAE.set_xyz_angles()
             MAE.run(output_path=f"{output_path}_anisotropy", with_eigen=False)
             # print(
             #    f"MAE calculation finished. The results are in {output_path} directory."

TB2J/io_exchange/io_exchange.py

@@ -54,6 +54,7 @@ class SpinIO(object):
         gyro_ratio=None,
         write_experimental=True,
         description=None,
+        standardize_Jani=False,
     ):
         """
         :param atoms: Ase atoms structure.
@@ -307,7 +308,7 @@ 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 np.real(self.dmi_ddict[(tuple(R), i, j)])
+            return self.dmi_ddict[(tuple(R), i, j)]
         else:
             return default
 
@@ -326,7 +327,7 @@ 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 np.real(self.Jani_dict[(tuple(R), i, j)])
+            return self.Jani_dict[(tuple(R), i, j)]
         else:
             return default
 
@@ -339,11 +340,20 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
         """
         i = self.i_spin(i)
         j = self.i_spin(j)
-        Jtensor = combine_J_tensor(
-            Jiso=self.get_J(i, j, R) if Jiso else None,
-            D=self.get_DMI(i, j, R) if DMI else None,
-            Jani=self.get_Jani(i, j, R) if Jani else None,
-        )
+        J=D=Ja = None
+        if Jiso:
+            J= self.get_Jiso(i, j, R)
+        if DMI:
+            D = self.get_DMI(i, j, R)
+            if D is not None:
+                D*=1
+        if Jani:
+            Ja = self.get_Jani(i, j, R)
+            if Ja is not None:
+                Ja*=1
+        Jtensor = combine_J_tensor(Jiso=J, D=D, Jani=Ja)
+
+
         # if iso_only:
         #    J = self.get_Jiso(i, j, R)
         #    if J is not None:

TB2J/io_merge.py

@@ -92,7 +92,6 @@ class Merger():
         self._set_projv()
         
     def _set_projv(self):
-
         cell = self.main_dat.atoms.cell.array
         rotated_cells = np.stack(
             [obj.atoms.cell.array for obj in self.dat], axis=0
@@ -175,11 +174,26 @@ class Merger():
                 dmi_ddict[key] = newDMI
             self.main_dat.dmi_ddict = dmi_ddict
 
+    def standardize(self):
+        # make sure that the Jani has the trace of zero
+        Jdict=self.main_dat.exchange_Jdict
+        Jani_dict=self.main_dat.Jani_dict
+        for key in self.main_dat.Jani_dict.keys():
+            Jani = self.main_dat.Jani_dict[key]
+            shift = np.trace(Jani)/3.0
+            Jani_dict[key]  -= shift * np.eye(3)
+            Jdict[key] += shift
+        self.main_dat.Jani_dict = Jani_dict
+        self.main_dat.exchange_Jdict = Jdict
+        
+
 def merge(*paths, main_path=None, save=True, write_path='TB2J_results'):
     m = Merger(*paths, main_path=main_path)
     m.merge_Jiso()
     m.merge_DMI()
     m.merge_Jani()
+    m.standardize()
+
     if save:
         m.main_dat.write_all(path=write_path)
     return m.dat

TB2J/magnon/magnon3.py

@@ -1,4 +1,3 @@
-import json
 from dataclasses import asdict, dataclass
 from pathlib import Path
 from typing import List, Optional, Tuple, Union
@@ -9,9 +8,9 @@ import tomli_w
 from scipy.spatial.transform import Rotation
 
 from TB2J.io_exchange import SpinIO
+from TB2J.magnon.magnon_band import MagnonBand
 from TB2J.magnon.magnon_math import get_rotation_arrays
 from TB2J.mathutils.auto_kpath import auto_kpath
-from TB2J.magnon.magnon_band import MagnonBand
 
 
 @dataclass
@@ -28,6 +27,7 @@ class MagnonParameters:
     Q: Optional[List[float]] = None
     uz_file: Optional[str] = None
     n: Optional[List[float]] = None
+    show: bool = False
 
     @classmethod
     def from_toml(cls, filename: str) -> "MagnonParameters":
@@ -162,10 +162,10 @@ class Magnon:
                 phase = 2 * np.pi * R @ qpt
                 Jq[iqpt] += np.exp(1j * phase) * JRprime[iR]
 
-        Jq_copy = Jq.copy()
-        Jq.swapaxes(-1, -2)  # swap xyz
-        Jq.swapaxes(-3, -4)  # swap ij
-        Jq = (Jq.conj() + Jq_copy) / 2.0
+        #Jq_copy = Jq.copy()
+        #Jq.swapaxes(-1, -2)  # swap xyz
+        #Jq.swapaxes(-3, -4)  # swap ij
+        #Jq = (Jq.conj() + Jq_copy) / 2.0
         return Jq
 
     def Hq(self, kpoints):
@@ -187,6 +187,7 @@ class Magnon:
         magmoms = self.magmom.copy()
         magmoms /= np.linalg.norm(magmoms, axis=-1)[:, None]
 
+        
         U, V = get_rotation_arrays(magmoms, u=self._uz)
 
         J0 = -self.Jq(np.zeros((1, 3)))[0]
@@ -283,7 +284,9 @@ class Magnon:
         if kpoints.size == 0:
             if path is None:
                 # Use auto_kpath to generate path automatically
-                xlist, kptlist, Xs, knames, spk = auto_kpath(self.cell, None, npoints=npoints)
+                xlist, kptlist, Xs, knames, spk = auto_kpath(
+                    self.cell, None, npoints=npoints
+                )
                 kpoints = np.concatenate(kptlist)
                 # Create labels from special points
                 labels = []
@@ -340,13 +343,17 @@ class Magnon:
         """
         filename = kwargs.pop("filename", None)
         kpath_labels, bands, xlist = self.get_magnon_bands(**kwargs)
-        
+
         # Get k-points and special points
-        if 'path' in kwargs and kwargs['path'] is None:
-            _, kptlist, _, _, spk = auto_kpath(self.cell, None, npoints=kwargs.get('npoints', 300))
+        if "path" in kwargs and kwargs["path"] is None:
+            _, kptlist, _, _, spk = auto_kpath(
+                self.cell, None, npoints=kwargs.get("npoints", 300)
+            )
             kpoints = np.concatenate(kptlist)
         else:
-            bandpath = self.cell.bandpath(path=kwargs.get('path', 'GXMG'), npoints=kwargs.get('npoints', 300))
+            bandpath = self.cell.bandpath(
+                path=kwargs.get("path", "GXMG"), npoints=kwargs.get("npoints", 300)
+            )
             kpoints = bandpath.kpts
             spk = bandpath.special_points.copy()
             spk[r"$\Gamma$"] = spk.pop("G", np.zeros(3))
@@ -358,7 +365,7 @@ class Magnon:
             special_points=spk,
             xcoords=xlist,
         )
-        
+
         return bands_plot.plot(filename=filename, **kwargs)
 
     @classmethod
@@ -380,7 +387,7 @@ class Magnon:
         """
         # Get magnetic moments for magnetic atoms
         magmoms = exc.get_magnetic_moments()
-        nspin = len(magmoms)  # Number of magnetic atoms
+        # nspin = len(magmoms)  # Number of magnetic atoms
 
         cell = exc.atoms.get_cell()
         pbc = exc.atoms.get_pbc()
@@ -544,12 +551,14 @@ if __name__ == "__main__":
     )
 '''
 
-    with open(script_name, 'w') as f:
+    with open(script_name, "w") as f:
         f.write(script)
-    
+
     import os
+
     os.chmod(script_name, 0o755)  # Make executable
 
+
 def save_bands_data(
     kpoints: np.ndarray,
     energies: np.ndarray,
@@ -587,7 +596,7 @@ def save_bands_data(
     bands.save(filename)
 
     # Create plotting script
-    base_name = filename.rsplit('.', 1)[0]
+    base_name = filename.rsplit(".", 1)[0]
     create_plot_script(base_name)
 
     print(f"Band structure data saved to {filename}")
@@ -628,6 +637,8 @@ def plot_magnon_bands_from_TB2J(
         If not provided, default [0, 0, 1] will be used for all spins
     n : array-like, optional
         Normal vector for rotation [nx, ny, nz], default is [0, 0, 1]
+    show: bool, optional
+        whether to show figure.
 
     Returns
     -------
@@ -789,6 +800,14 @@ def main():
         help="Normal vector for rotation [nx, ny, nz] (default: [0, 0, 1])",
     )
 
+    parser.add_argument(
+        "--show", 
+        action="store_true",
+        default=False,
+        help="show figure on screen.",
+        )
+
+
     args = parser.parse_args()
 
     # Handle configuration file options
@@ -815,6 +834,7 @@ def main():
             Q=args.Q if args.Q is not None else None,
             uz_file=args.uz_file,
             n=args.n if args.n is not None else None,
+            show=args.show
         )
 
     plot_magnon_bands_from_TB2J(params)

TB2J/magnon/magnon_band.py

@@ -1,11 +1,12 @@
 """Module for handling magnon band structure data and plotting."""
+
+import json
 from dataclasses import dataclass
-from pathlib import Path
 from typing import List, Optional, Tuple, Union
-import json
 
-import numpy as np
 import matplotlib.pyplot as plt
+import numpy as np
+
 
 @dataclass
 class MagnonBand:
@@ -35,11 +36,11 @@ class MagnonBand:
         """Convert input arrays to numpy arrays and set default x-coordinates."""
         self.energies = np.array(self.energies)
         self.kpoints = np.array(self.kpoints)
-        
+
         if self.xcoords is None:
             self.xcoords = np.arange(len(self.kpoints))
 
-    def plot(self, ax=None, filename=None, show=False, **kwargs):
+    def plot(self, ax=None, filename=None, show=False, shift=0.0,**kwargs):
         """Plot the magnon band structure.
 
         Parameters
@@ -65,20 +66,20 @@ class MagnonBand:
             fig, ax = plt.subplots(constrained_layout=True)
 
         # Plot settings
-        linewidth = kwargs.pop('linewidth', 1.5)
-        color = kwargs.pop('color', 'blue')
-        linestyle = kwargs.pop('linestyle', '-')
+        linewidth = kwargs.pop("linewidth", 1.5)
+        color = kwargs.pop("color", "blue")
+        linestyle = kwargs.pop("linestyle", "-")
 
         # Plot bands
         if isinstance(self.xcoords, list):  # Segmented path
             start_idx = 0
             for x in self.xcoords:
                 nbands = x.shape[0]
-                segment_bands = self.energies[start_idx:start_idx + nbands].T
+                segment_bands = self.energies[start_idx : start_idx + nbands].T
                 for band in segment_bands:
                     ax.plot(
                         x,
-                        band[start_idx:start_idx + nbands],
+                        band[start_idx : start_idx + nbands]+shift,
                         linewidth=linewidth,
                         color=color,
                         linestyle=linestyle,
@@ -90,7 +91,7 @@ class MagnonBand:
             for band in self.energies.T:
                 ax.plot(
                     self.xcoords,
-                    band,
+                    band+shift,
                     linewidth=linewidth,
                     color=color,
                     linestyle=linestyle,
@@ -113,14 +114,14 @@ class MagnonBand:
             x=kpoint_pos,
             ymin=ymin,
             ymax=ymax,
-            color='black',
+            color="black",
             linewidth=linewidth / 5,
         )
 
-        ax.set_ylabel('Energy (meV)')
+        ax.set_ylabel("Energy (meV)")
 
         if filename is not None:
-            plt.savefig(filename, dpi=300, bbox_inches='tight')
+            plt.savefig(filename, dpi=300, bbox_inches="tight")
         if show:
             plt.show()
 
@@ -134,24 +135,26 @@ class MagnonBand:
         filename : str
             Output filename (will append .json if needed)
         """
-        if not filename.endswith('.json'):
-            filename = filename + '.json'
+        if not filename.endswith(".json"):
+            filename = filename + ".json"
 
         data = {
-            'kpoints': self.kpoints.tolist(),
-            'energies': self.energies.tolist(),
-            'kpath_labels': [(int(i), str(l)) for i, l in self.kpath_labels],
-            'special_points': {k: v.tolist() for k, v in self.special_points.items()},
-            'xcoords': self.xcoords.tolist() if isinstance(self.xcoords, np.ndarray)
-                      else [x.tolist() for x in self.xcoords] if self.xcoords is not None
-                      else None,
+            "kpoints": self.kpoints.tolist(),
+            "energies": self.energies.tolist(),
+            "kpath_labels": [(int(i), str(l)) for i, l in self.kpath_labels],
+            "special_points": {k: v.tolist() for k, v in self.special_points.items()},
+            "xcoords": self.xcoords.tolist()
+            if isinstance(self.xcoords, np.ndarray)
+            else [x.tolist() for x in self.xcoords]
+            if self.xcoords is not None
+            else None,
         }
 
-        with open(filename, 'w') as f:
+        with open(filename, "w") as f:
             json.dump(data, f, indent=2)
 
     @classmethod
-    def load(cls, filename: str) -> 'MagnonBand':
+    def load(cls, filename: str) -> "MagnonBand":
         """Load band structure from a JSON file.
 
         Parameters
@@ -168,13 +171,15 @@ class MagnonBand:
             data = json.load(f)
 
         # Convert lists back to numpy arrays
-        data['kpoints'] = np.array(data['kpoints'])
-        data['energies'] = np.array(data['energies'])
-        if data['xcoords'] is not None:
-            if isinstance(data['xcoords'][0], list):  # Segmented path
-                data['xcoords'] = [np.array(x) for x in data['xcoords']]
+        data["kpoints"] = np.array(data["kpoints"])
+        data["energies"] = np.array(data["energies"])
+        if data["xcoords"] is not None:
+            if isinstance(data["xcoords"][0], list):  # Segmented path
+                data["xcoords"] = [np.array(x) for x in data["xcoords"]]
             else:  # Continuous path
-                data['xcoords'] = np.array(data['xcoords'])
-        data['special_points'] = {k: np.array(v) for k, v in data['special_points'].items()}
+                data["xcoords"] = np.array(data["xcoords"])
+        data["special_points"] = {
+            k: np.array(v) for k, v in data["special_points"].items()
+        }
 
-        return cls(**data)
+        return cls(**data)

TB2J/magnon/magnon_math.py

@@ -32,6 +32,7 @@ def get_rotation_arrays(magmoms, u=uz):
     v = magmoms
     n = np.cross(u, v)
     n /= np.linalg.norm(n, axis=-1).reshape(dim, 1)
+    #z = u #np.repeat(u, dim, axis=0)
     z = np.repeat(u, dim, axis=0)
     A = np.stack([z, np.cross(n, z), n], axis=1)
     B = np.stack([v, np.cross(n, v), n], axis=1)

TB2J/magnon/plot.py

@@ -8,7 +8,7 @@ class BandsPlot:
 
     def __init__(self, bands, kpath, xlist=None, **kwargs):
         """Initialize BandsPlot.
-        
+
         Parameters
         ----------
         bands : array_like
@@ -53,11 +53,11 @@ class BandsPlot:
             start_idx = 0
             for x in self.xlist:
                 nbands = x.shape[0]
-                segment_bands = self.bands[start_idx:start_idx + nbands].T
+                segment_bands = self.bands[start_idx : start_idx + nbands].T
                 for band in segment_bands:
                     axs.plot(
                         x,
-                        band[start_idx:start_idx + nbands],
+                        band[start_idx : start_idx + nbands],
                         linewidth=self.linewidth,
                         color=self.color,
                         **self.plot_options,

TB2J/mathutils/auto_kpath.py

@@ -1,10 +1,9 @@
- #!/usr/bin/env python
+#!/usr/bin/env python
 from __future__ import division
+
 import ase
 import matplotlib.pyplot as plt
 import numpy as np
-from ase.geometry import cell_to_cellpar, cellpar_to_cell
-from ase.dft.kpoints import get_special_points, parse_path_string
 from ase.cell import Cell
 from ase.dft.kpoints import bandpath
 
@@ -63,13 +62,13 @@ def group_band_path(bp, eps=1e-8, shift=0.15):
 
 def test_group_band_path():
     """Visualize the band path grouping functionality.
-    
+
     This function demonstrates how group_band_path works by:
     1. Creating a simple test case (H atom with rectangular cell)
     2. Generating a band path with 50 points
     3. Grouping the path segments using group_band_path
     4. Plotting each segment to visualize how segments are shifted
-    
+
     The resulting plot shows:
     - Each path segment plotted separately
     - Special k-points labeled on x-axis
@@ -88,8 +87,6 @@ def test_group_band_path():
     plt.xticks(Xs, knames)
     plt.show()
 
-       
-
 
 def auto_kpath(cell, knames, kvectors=None, npoints=100, supercell_matrix=None):
     """Generates an automatic k-path for band structure calculations.

{tb2j-0.9.9.10.dist-info → tb2j-0.9.9.13.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.9.10
+Version: 0.9.9.13
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com
@@ -21,12 +21,13 @@ Requires-Dist: ase>=3.19
 Requires-Dist: tqdm
 Requires-Dist: pathos
 Requires-Dist: packaging>=20.0
-Requires-Dist: HamiltonIO>=0.2.3
+Requires-Dist: HamiltonIO>=0.2.4
 Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
 Requires-Dist: sisl>=0.9.0
 Requires-Dist: tomli>=2.0.0
 Requires-Dist: tomli-w>=1.0.0
+Requires-Dist: netcdf4
 Dynamic: author
 Dynamic: author-email
 Dynamic: classifier

{tb2j-0.9.9.10.dist-info → tb2j-0.9.9.13.dist-info}/RECORD

@@ -1,17 +1,17 @@
 TB2J/Jdownfolder.py,sha256=n5BeQCYP4mD9JsAPeE1F3ZKKR3SUxADfDbaG_rzi77k,9658
-TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
+TB2J/Jtensor.py,sha256=Wi06AAbfKFU6f2a2jkFr9zU2cwwfVroajTp-dwCtkTE,3160
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
-TB2J/MAEGreen.py,sha256=Iq4hlZrKEOycPvpV66_t13WIcJ1FJgBS79NleXYpFzw,15528
+TB2J/MAEGreen.py,sha256=DHoU6nlM0Fk42T_SYd_s-VafB6wCZNzVzRXhuv-hCwM,15762
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
-TB2J/__init__.py,sha256=AuZFEUeBNk8Hny02OhG2Y1omWiUh5m4XffiIIrWZkoI,24
+TB2J/__init__.py,sha256=TcMW0FTsZFR9McJTh8TBwZl2lylHc2uwsxVV9PsgSwY,25
 TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
 TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
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 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
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 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
@@ -19,7 +19,7 @@ TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
 TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
 TB2J/green.py,sha256=ySXjoV3Cj_E2C41dRfc3TkS7M4vmM6qcHXkt-_-jxsY,17071
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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 TB2J/kpoints.py,sha256=9L7tBarFBHoIhpuc9zuwA6HdnlgH834SQrPek4yRoWk,3191
 TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
 TB2J/mycfr.py,sha256=ZF1PEE2khlKd_4gPyMkoNXepX3XqwWAL2kDbRJNVX-Y,3908
@@ -43,19 +43,19 @@ 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
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 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
 TB2J/interfaces/abacus/abacus_wrapper.py,sha256=bQFnvvy-0hruTavH_VspMk1wD32t2UFybEkCgwkwle0,11941
 TB2J/interfaces/abacus/gen_exchange_abacus.py,sha256=v-AUHGkJWeMNf4D5A4wOpCjM6DygQsFB6SWu-BGdTxM,3262
 TB2J/interfaces/abacus/orbital_api.py,sha256=QEAyy4y_uM5GnwRyLvmShjd_z5A2fwqk7L8yj0Y2Mgc,1577
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 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
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 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
@@ -63,14 +63,14 @@ TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU
 TB2J/io_exchange/io_vampire.py,sha256=u4NZhqoC_JBcVq19WZfBkyM5p8u-OMuRoUrtFIcPp5E,5762
 TB2J/magnon/__init__.py,sha256=Q69duroGIIotgW_71ZdHYarSiJLGAu9NPYgEacUk6eI,117
 TB2J/magnon/io_exchange2.py,sha256=EcC3x6H13qq61WBsr__xKzHDtSvy_dMz1tEdUaqSG2I,23265
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 TB2J/magnon/magnon_io.py,sha256=H4bmzCcnh1D3Sb6UBIIKWa6jIrA20dg9lX4wfLXHEjo,1241
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 TB2J/mathutils/__init__.py,sha256=E70Mx8mLXh3DJGmdN3TLWmGYMcsbvKxmgxUbAI6Mzmo,49
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