TB2J 0.9.12.7__py3-none-any.whl → 0.9.12.8__py3-none-any.whl

TB2J/Jdownfolder.py

@@ -47,8 +47,8 @@ class JDownfolder:
         self.qmesh = qmesh
         self.qpts = monkhorst_pack(qmesh)
         self.nqpt = len(self.qpts)
-        self.nMn = self.nM * 3
-        self.nLn = self.nL * 3
+        self.nMn = self.nM * self.nxyz
+        self.nLn = self.nL * self.nxyz
         self.iso_only = iso_only
 
     def get_JR(self):
@@ -62,6 +62,7 @@ class JDownfolder:
             for iR, R in enumerate(self.Rlist):
                 phase = np.exp(-2.0j * np.pi * np.dot(q, R))
                 JR_downfolded[iR] += np.real(Jq_downfolded[iq] * phase / self.nqpt)
+        return JR_downfolded, self.Rlist
 
     def downfold_oneq(self, J):
         JMM = J[np.ix_(self.iMn, self.iMn)]
@@ -121,7 +122,7 @@ class PWFDownfolder:
             marker="o",
             ax=None,
             savefig="downfold_band.png",
-            show=True,
+            show=False,
         )
         self.JR_downfolded = ewf.HwannR
         self.Rlist = ewf.Rlist

TB2J/MAEGreen.py

@@ -155,7 +155,6 @@ class MAEGreen(ExchangeNCL):
         dE_angle = np.zeros(na, dtype=complex)
         dE_angle_atom = np.zeros((na, self.natoms), dtype=complex)
         # dE_angle_orbitals = np.zeros((na, self.natoms, self.norb, self.norb), dtype=complex)
-        # dE_angle_orbitals = DefaultDict(lambda: 0)
         dE_angle_atom_orb = DefaultDict(lambda: 0)
         for iangle, (theta, phi) in enumerate(zip(thetas, phis)):
             for ik, dHk in enumerate(Hsoc_k):

TB2J/__init__.py

@@ -1,5 +1,3 @@
 import importlib.metadata
-import TB2J
 
 __version__ = importlib.metadata.version("TB2J")
-

TB2J/anisotropy.py

@@ -339,8 +339,8 @@ class Anisotropy:
         # print(X_max, Y_max, X_min, Y_min)
         # ax.scatter(X_max, Y_max, color="r", marker="o")
         # ax.scatter(X_min, Y_min, color="b", marker="o")
-        ax.set_xlabel("$\theta$ (degree)")
-        ax.set_ylabel("$\phi$ degree")
+        ax.set_xlabel(r"$\theta$ (degree)")
+        ax.set_ylabel(r"$\phi$ degree")
         # ax.scatter(X_max, Y_max, color="r", marker="o")
         # ax.scatter(X_min, Y_min, color="r", marker="o")
 

TB2J/basis.py

@@ -3,10 +3,7 @@
 """
 class for basis set
 """
-from typing import Any
-import numpy as np
 import dataclasses
-from TB2J.utils import symbol_number
 
 
 @dataclasses.dataclass

TB2J/gpaw_wrapper.py

@@ -2,10 +2,8 @@ try:
     from gpaw.lcao.tightbinding import TightBinding
     from gpaw import restart, GPAW
     from gpaw.lcao.tools import (
-        get_lead_lcao_hamiltonian,
         get_lcao_hamiltonian,
         get_bf_centers,
-        get_bfi,
     )
 
     _has_gpaw = True
@@ -16,7 +14,6 @@ except:
 import numpy as np
 from scipy.linalg import eigh
 from ase.dft.kpoints import monkhorst_pack
-from ase.units import Ha
 import pickle
 
 

TB2J/io_exchange/io_exchange.py

@@ -18,12 +18,12 @@ from datetime import datetime
 import matplotlib.pyplot as plt
 import numpy as np
 
-from TB2J.versioninfo import __version__
 from TB2J.io_exchange.io_txt import write_Jq_info
 from TB2J.Jtensor import combine_J_tensor
 from TB2J.kpoints import monkhorst_pack
 from TB2J.spinham.spin_api import SpinModel
 from TB2J.utils import symbol_number
+from TB2J.versioninfo import __version__
 
 
 class SpinIO(object):

TB2J/io_exchange/io_uppasd.py

@@ -63,7 +63,6 @@ def write_uppasd_exchange(cls, fname):
             d = np.dot(np.array(R), cls.atoms.get_cell()) + pos[j] - pos[i]
             myfile.write(
                 "{i} {j} {Rx} {Ry} {Rz} {Jij}\n".format(
-                    IID=counter,
                     i=i + 1,
                     j=j + 1,
                     Rx=d[0],

TB2J/plot.py

@@ -1,11 +1,12 @@
+import argparse
+import os
+
 import matplotlib.pyplot as plt
-from TB2J.spinham.spin_api import SpinModel
-from TB2J.io_exchange.io_exchange import SpinIO
 import numpy as np
-from TB2J.versioninfo import __version__
+
+from TB2J.io_exchange.io_exchange import SpinIO
 from TB2J.spinham.qsolver import QSolverASEWrapper
-import argparse
-import os
+from TB2J.spinham.spin_api import SpinModel
 
 
 def write_eigen(qmesh, gamma=True, path="./", output_fname="EigenJq.txt", **kwargs):
@@ -25,7 +26,7 @@ def plot_magnon_band(
     Jq=False,
     kpath_fname="exchange_kpth.txt",
     ax=None,
-    **kwargs
+    **kwargs,
 ):
     m = SpinModel(fname=fname, sc_matrix=None)
     m.set_ham(**kwargs)
@@ -57,7 +58,7 @@ def plot_magnon_dos(
     txt_filename="magnon_dos.txt",
     Jq=False,
     ax=None,
-    **kwargs
+    **kwargs,
 ):
     ffname = os.path.join(path, "exchange.xml")
     if not (os.path.exists(ffname) and os.path.isfile(ffname)):

TB2J/rotate_atoms.py

@@ -2,7 +2,7 @@
 import copy
 from ase.io import read, write
 import numpy as np
-from TB2J.tensor_rotate import Rxx, Rxy, Rxz, Ryx, Ryy, Ryz, Rzx, Rzy, Rzz
+from TB2J.tensor_rotate import Rzx, Rzy, Rzz
 
 
 def rotate_atom_xyz(atoms, noncollinear=False):

TB2J/scripts/wann2J.py

@@ -61,7 +61,7 @@ def run_wann2J():
     if args.efermi is None:
         print("Please input fermi energy using --efermi ")
         sys.exit()
-    if args.elements is None and args.index_magnetic_atoms is None:
+    if args.elements is None or args.index_magnetic_atoms is None:
         print("Please input the magnetic elements, e.g. --elements Fe Ni")
         sys.exit()
 

TB2J/spinham/hamiltonian.py

@@ -19,7 +19,6 @@ from .plot import group_band_path
 from ase.cell import Cell
 from .qsolver import QSolver
 import json
-import os
 
 
 class NumpyEncoder(json.JSONEncoder):

TB2J/tensor_rotate.py

@@ -1,7 +1,6 @@
 import numpy as np
-import scipy as sp
 from scipy.spatial.transform import Rotation
-from numpy.linalg import norm, det
+from numpy.linalg import norm
 
 
 # Rotation from a to b

TB2J/wannier/w90_tb_parser.py

@@ -2,10 +2,8 @@
 parse the tb files in Wannier90
 """
 
-import os
 import re
 import numpy as np
-from typing import List, Tuple, Dict
 
 
 def ssrline(file):

{tb2j-0.9.12.7.dist-info → tb2j-0.9.12.8.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.12.7
+Version: 0.9.12.8
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author-email: Xu He <mailhexu@gmail.com>
 Maintainer-email: Xu He <mailhexu@gmail.com>
@@ -26,7 +26,7 @@ Classifier: License :: OSI Approved :: BSD License
 Requires-Python: >=3.6
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: numpy<2.0
+Requires-Dist: numpy
 Requires-Dist: scipy
 Requires-Dist: matplotlib
 Requires-Dist: ase>=3.19
@@ -38,6 +38,7 @@ Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.0
 Requires-Dist: tomli>=2.0.0
 Requires-Dist: tomli-w>=1.0.0
+Requires-Dist: typing_extensions
 Provides-Extra: siesta
 Requires-Dist: sisl>=0.9.0; extra == "siesta"
 Requires-Dist: netcdf4; extra == "siesta"

{tb2j-0.9.12.7.dist-info → tb2j-0.9.12.8.dist-info}/RECORD

@@ -1,12 +1,12 @@
-TB2J/Jdownfolder.py,sha256=U6R8v6ZC-AgMA6wvvFPyacXX_lYJcRu1kzNr7aVB1tg,10827
+TB2J/Jdownfolder.py,sha256=K8WrvU_5daH7eQgB53VymJPFRWZoOMlvQGgIca9GNt0,10885
 TB2J/Jtensor.py,sha256=WRhpp5N92a6lA1jeM1hc7jYUoTOLIdMnIIKpdOyzjR4,3192
 TB2J/MAE.py,sha256=fM8U-Dgp9HcQOEeC_kyZV1oVrygBvcux9BraUXVouvY,10994
-TB2J/MAEGreen.py,sha256=zVLjQtFDFcRmC8PYm7MOgKnkOuFJEMKr-eoNBABUsMc,15759
+TB2J/MAEGreen.py,sha256=l-l3y9YGTKG2Vqa9ysSD6abyy0_PhYFqst5yoMjzgGE,15706
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
-TB2J/__init__.py,sha256=InMvlYShnmTAXsFy2f37MH2g5BaFYj-PTq6v-xGBOGg,89
-TB2J/anisotropy.py,sha256=0zmvXkmDmakbBOwGYLa3IIkv5cE99SHLAQJsGoZz7JQ,25463
-TB2J/basis.py,sha256=DFo6_QUwjBwisP6zGxvoO0lpGTMDPAOkiL9giNCjOjA,1558
+TB2J/__init__.py,sha256=4snBkP_Q_-pFYbLHVoTWZ35Oo5zCX6tsPQ0_L8DKfFo,76
+TB2J/anisotropy.py,sha256=VaIDM_4IPT9dWkzruVWiR99FbcCbp5cn1LiNuqI-zv0,25465
+TB2J/basis.py,sha256=yoVL-jLGJ8ykdsMX3MpnjeNsAA_F07jy53HQ60bnt3o,1479
 TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
 TB2J/contour.py,sha256=zLHQZZ3hhgLkLFPATCraLOJyLJKLC0fba_L_5sRz23o,3246
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
@@ -16,7 +16,7 @@ TB2J/exchangeCL2.py,sha256=1b0Lx5dSjgCUYSSng5cqJzo-hmXCD91cbaes9jqsU5s,11474
 TB2J/exchange_params.py,sha256=RZ7xmWJTgwbp1OZDWWXhFmTt4DPBfabEgfcmfD9Nq4Q,8030
 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
 TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
-TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
+TB2J/gpaw_wrapper.py,sha256=cnXwDDN-pcfxRI3o5OTNjgql8CkxylltFZy9bDxOffU,6813
 TB2J/green.py,sha256=ySXjoV3Cj_E2C41dRfc3TkS7M4vmM6qcHXkt-_-jxsY,17071
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
 TB2J/io_merge.py,sha256=mgoc8ZUP_a_g-9KvWWISp25qo6aBJ8TQsDsBrMSB5nk,7509
@@ -27,12 +27,12 @@ TB2J/orbital_magmom.py,sha256=JTwO9ZDgRRQndqR9aFIua4eTvwLMoGsTiY_HaIPMZ2I,889
 TB2J/orbmap.py,sha256=XLQjKMxCy2eADaM5eb2F_zG08V7lzpXJxp5uEtTeVYI,7194
 TB2J/pauli.py,sha256=ESpAhk6LG5ugzuW1YFUTqiDxcg-pQ7wNnzR2FtUnvKM,5295
 TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
-TB2J/plot.py,sha256=-QJXd6QCIEaeLXvIHEfSoaOpb3CyfVDocmahBVE6B_c,4116
-TB2J/rotate_atoms.py,sha256=Dwptn-wdDW4zYzjYb95yxTzuZOe9WPuLjh3d3-YcSs0,3277
+TB2J/plot.py,sha256=AhZW7ThKYWVZR8L_T2WhvBoqtw1CkrwG1TxgExtvQYI,4079
+TB2J/rotate_atoms.py,sha256=Gl_NDPrzJR0Xi9GP-0N2ZZFZ3hpccoEG-nLE6vr9L0o,3247
 TB2J/rotate_siestaDM.py,sha256=I4ytO8uFP8_GFyBs9-zMdiMSZS3Y3lj2dSLfNBNI2ZY,1078
 TB2J/sisl_wrapper.py,sha256=A5x1-tt8efUSPeGY5wM5m6-pJYQFXTCzQHVqD6RBa2g,14792
 TB2J/symmetrize_J.py,sha256=pv65f7TXW371kfnByIkg885XFEGg4UmWlzqY7cOUNAk,4474
-TB2J/tensor_rotate.py,sha256=4-DfT_Mg5e40fbd74M5W0D5DqmUq-kVOOLDkkkI834A,8083
+TB2J/tensor_rotate.py,sha256=ZAC52knugXNJHpvpqSrmrHVdCs04b9v5X2F7rXV2zn4,8059
 TB2J/thetaphi.py,sha256=Z7N3EOSM7rjHd7b9HxMYLPQO__uR0VwEiV9b471Yudc,399
 TB2J/utest.py,sha256=z_ahi7tpHQF9WlHNQihcQ7qzfezRJQXQt28eB1X_z64,3897
 TB2J/utils.py,sha256=DHkc7BK0KUGesfoAv1OxMgIw_iZzcFXh--3ybsFSd_c,12535
@@ -56,11 +56,11 @@ TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4
 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
-TB2J/io_exchange/io_exchange.py,sha256=_NRh0vUrnowOUUk7sndr2-LKfQnnXQeIVKC9K8pugFI,24698
+TB2J/io_exchange/io_exchange.py,sha256=LjNmd3VWXQD588ICcytQfR2_DLDyXKuIuFiPcf2tKhg,24698
 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=jFScdZ5W5_VNSEWYq6WDNKWeshZ0wxFfEzyjfvvU9MA,10601
-TB2J/io_exchange/io_uppasd.py,sha256=bI4iPEgnK4TvCZNvb6x2xYXgjW7pEehCqmcizy2pqFU,3301
+TB2J/io_exchange/io_uppasd.py,sha256=qhGhHbp3cZmwuBo1SrEBQulrPjEWPD3yRgVs-juQ7Fs,3268
 TB2J/io_exchange/io_vampire.py,sha256=vOStLmtCiWLp9GPhZpsAmrtaRHg9KSmtOM2Fky6yCQA,5762
 TB2J/magnon/__init__.py,sha256=Q69duroGIIotgW_71ZdHYarSiJLGAu9NPYgEacUk6eI,117
 TB2J/magnon/io_exchange2.py,sha256=EcC3x6H13qq61WBsr__xKzHDtSvy_dMz1tEdUaqSG2I,23265
@@ -91,11 +91,11 @@ TB2J/scripts/TB2J_rotateDM.py,sha256=lH71mkg0BKDGVLoK7VvmIPkf2mCjyc0V5l9rZZgyfP4
 TB2J/scripts/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/scripts/abacus2J.py,sha256=3DE3EjRIcI0ydBQoH3WTGpYKYMEVL53hnB8PQ4gojdk,1809
 TB2J/scripts/siesta2J.py,sha256=2CrS-wfVr0W2NaGvY9niNslC0xoX0WgDZFlrmIWUr20,2332
-TB2J/scripts/wann2J.py,sha256=djLBG3t4oEimokMG6TIFHyjp8u8DtnizN9coQXOTN7U,3254
+TB2J/scripts/wann2J.py,sha256=lzRqyKWkwlbTp9PZLwFLdFhtVE6twescJxbJ1Uw1r84,3253
 TB2J/spinham/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 TB2J/spinham/base_parser.py,sha256=oQRHvFE_BlUtTaTZykKgvicu40oXcbICB-D1aAt-qlA,2196
 TB2J/spinham/constants.py,sha256=y4-hRyl5EAR42k24Oa5XhAsUQtKVn1MAgyqNf-p3PrM,762
-TB2J/spinham/hamiltonian.py,sha256=OfsjlGIgFwpXaohopZcgPamSfjm3X46_zc245eyTr_A,16607
+TB2J/spinham/hamiltonian.py,sha256=x7ACIdZhblGMStsENk8lpqYGnT2YeIZEN2ikjC1H5Uk,16597
 TB2J/spinham/hamiltonian_terms.py,sha256=7e84tfEjvAfZltUkrSWi1sUEiW_itLKy83lxi5iBpcQ,9714
 TB2J/spinham/plot.py,sha256=tLLNqFAATVrP1kmSVLPKzn686i-CUyqu4qgOcs-okHI,6599
 TB2J/spinham/qsolver.py,sha256=Sr9I3aGfVNYn5wzwPx1QonHe6ZZUXBAujWRa7nTA5u4,4986
@@ -104,10 +104,10 @@ TB2J/spinham/spin_xml.py,sha256=mneeZzkCE5andvIlur_6VK3XzWvoL-PVqSoWKXtDYTM,1103
 TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,12217
 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-0.9.12.7.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.12.7.dist-info/METADATA,sha256=xKTEEAWJ12fTonjhJRIcpEFs9zUlBcVEasug7atzo7w,4138
-tb2j-0.9.12.7.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.12.7.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
-tb2j-0.9.12.7.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.12.7.dist-info/RECORD,,
+TB2J/wannier/w90_tb_parser.py,sha256=XPh0PNgX_fKYQodDOzZj6DKsvgULMQERU8Kjh4U2xZY,4563
+tb2j-0.9.12.8.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.12.8.dist-info/METADATA,sha256=XPEff72kw_twdGi2ruf-uI3rH4Y8AVyphAGf3612y1k,4167
+tb2j-0.9.12.8.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.12.8.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
+tb2j-0.9.12.8.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.12.8.dist-info/RECORD,,