TB2J 0.9.2rc0__py3-none-any.whl → 0.9.4rc0__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (18) hide show
  1. TB2J/MAE.py +5 -3
  2. TB2J/abacus/abacus_wrapper.py +7 -3
  3. TB2J/manager.py +5 -3
  4. {TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/METADATA +2 -1
  5. {TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/RECORD +18 -18
  6. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_downfold.py +0 -0
  7. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_eigen.py +0 -0
  8. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_magnon.py +0 -0
  9. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_magnon_dos.py +0 -0
  10. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_merge.py +0 -0
  11. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_rotate.py +0 -0
  12. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/TB2J_rotateDM.py +0 -0
  13. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/abacus2J.py +0 -0
  14. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/siesta2J.py +0 -0
  15. {TB2J-0.9.2rc0.data → TB2J-0.9.4rc0.data}/scripts/wann2J.py +0 -0
  16. {TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/LICENSE +0 -0
  17. {TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/WHEEL +0 -0
  18. {TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/top_level.txt +0 -0
TB2J/MAE.py CHANGED
@@ -10,7 +10,7 @@ from scipy.spatial.transform import Rotation
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  import matplotlib.pyplot as plt
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  from pathlib import Path
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  from TB2J.mathutils.rotate_spin import spherical_to_cartesian
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- from HamiltonIO.occupations import Occupations
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+ from HamiltonIO.model.occupations import Occupations
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  from TB2J.abacus.abacus_wrapper import AbacusSplitSOCParser
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  from HamiltonIO.siesta import SislWrapper
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  import tqdm
@@ -75,7 +75,10 @@ class MAE:
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  # e,rho = self.model.get_band_energy(dm=True)
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  # self.calc_ref()
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  # thetas = np.linspace(*angle_range, npoints)
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- for i, (theta, phi) in tqdm.tqdm(enumerate(zip(thetas, phis))):
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+ nangles = len(thetas)
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+ for i in tqdm.trange(nangles):
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+ theta = thetas[i]
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+ phi = phis[i]
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  self.model.set_Hsoc_rotation_angle([theta, phi])
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  e = self.get_band_energy()
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  es.append(e)
@@ -96,7 +99,6 @@ def abacus_get_MAE(
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  outpath_nosoc=path_nosoc, outpath_soc=path_soc, binary=False
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  )
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  model = parser.parse()
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- model.nel = 16
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  ham = MAE(model, kmesh, gamma=gamma)
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  es = ham.get_band_energy_vs_angles(thetas, psis)
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  if outfile:
TB2J/abacus/abacus_wrapper.py CHANGED
@@ -156,6 +156,9 @@ class AbacusParser:
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  # read the information
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  self.read_atoms()
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  self.efermi = self.read_efermi()
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+ self.nel = self.read_nel()
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+ print(f"efermi: {self.efermi}")
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+ print(f"nel: {self.nel}")
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  self.read_basis()
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  def read_spin(self):
@@ -254,10 +257,10 @@ class AbacusParser:
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  nel = None
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  with open(fname, "r") as myfile:
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  for line in myfile:
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- if "NELECT" in line:
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- nel = float(line.split()[2])
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+ if "number of electrons" in line:
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+ nel = float(line.split()[-1])
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  if nel is None:
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- raise ValueError(f"NELECT not found in the {str(fname)} file.")
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+ raise ValueError(f"number of electron not found in the {str(fname)} file.")
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  return nel
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  def get_basis(self):
@@ -306,6 +309,7 @@ class AbacusSplitSOCParser:
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  nspin=2,
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  HR_soc=HR_soc,
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  HR_nosoc=HR_nosoc,
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+ nel=self.parser_nosoc.nel,
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  )
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  model.efermi = self.parser_soc.efermi
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  model.basis = self.parser_nosoc.basis
TB2J/manager.py CHANGED
@@ -7,11 +7,13 @@ from TB2J.exchange_qspace import ExchangeCLQspace
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  from TB2J.utils import read_basis, auto_assign_basis_name
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  from ase.io import read
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- #from TB2J.sisl_wrapper import SislWrapper
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+ # from TB2J.sisl_wrapper import SislWrapper
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  try:
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  from HamiltonIO.siesta import SislWrapper
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  except ImportError:
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- print("Cannot import SislWrapper from HamiltonIO.siesta. Please install HamiltonIO first.")
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+ print(
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+ "Cannot import SislWrapper from HamiltonIO.siesta. Please install HamiltonIO first."
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+ )
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  from TB2J.sisl_wrapper import SislWrapper
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  from TB2J.gpaw_wrapper import GPAWWrapper
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  from TB2J.wannier import parse_atoms
@@ -289,7 +291,7 @@ def gen_exchange_siesta(
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  geom = H.geometry
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  if H.spin.is_colinear:
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  print("Reading Siesta hamiltonian: colinear spin.")
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- tbmodel_up = SislWrapper(fdf_fname=None,sisl_hamiltonian=H, spin=0, geom=geom)
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+ tbmodel_up = SislWrapper(fdf_fname=None, sisl_hamiltonian=H, spin=0, geom=geom)
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  tbmodel_dn = SislWrapper(fdf_fname=None, sisl_hamiltonian=H, spin=1, geom=geom)
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  basis = dict(zip(tbmodel_up.orbs, list(range(tbmodel_up.norb))))
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  print("Starting to calculate exchange.")
{TB2J-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.1
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  Name: TB2J
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- Version: 0.9.2rc0
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+ Version: 0.9.4rc0
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Author: Xu He
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  Author-email: mailhexu@gmail.com
@@ -22,5 +22,6 @@ Requires-Dist: tqdm
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  Requires-Dist: pathos
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  Requires-Dist: packaging >=20.0
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  Requires-Dist: pre-commit
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+ Requires-Dist: HamiltonIO >=0.1.4
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  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-0.9.2rc0.dist-info → TB2J-0.9.4rc0.dist-info}/RECORD RENAMED
@@ -1,6 +1,6 @@
1
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  TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
2
2
  TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
3
- TB2J/MAE.py,sha256=0w2kOgj7lczrN4rS4OHKPoRueXGvbYtmvRvacZHgUnY,7390
3
+ TB2J/MAE.py,sha256=ATKzYwEKREurYZugdcq1xVrn3WdabU36d9YtRzErckk,7430
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  TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
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  TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
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  TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
@@ -19,7 +19,7 @@ TB2J/green.py,sha256=giWSPhrLKc3ZKOpwyY3snUKFWH08GMqBlsJWbFG9Qo8,13565
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  TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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  TB2J/io_merge.py,sha256=t85k3L6IL9X5ys-PWK7CzResb3xJsyqM3LAlKPUe9vM,6825
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  TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
22
- TB2J/manager.py,sha256=Ogb_yRCnroNmGttKPRcbF70ddF9UNV_1UytdKbNFN4E,15685
22
+ TB2J/manager.py,sha256=UhFmfbeqo1dwHDbQVtHgQCbH6ax1oCIEabhlrLjD1GA,15701
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  TB2J/mathutils.py,sha256=tHA6q3KPDpXLIbZHdDZ2NU5s886VVM_oEG490zQ6Ris,300
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  TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
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  TB2J/orbmap.py,sha256=RCMJkOPGbfPrcZzcc5ia1ZMKBQWxGcyj8W1ve8BJaEw,6669
@@ -38,7 +38,7 @@ TB2J/versioninfo.py,sha256=wZwS9QDFRVDe7rf8JyPDDI8UGdTQiO6Pb_sWv8GAegA,337
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  TB2J/abacus/MAE.py,sha256=q9aSVDRZFAnZL3gHdNmde7sxj80oe-BRjwDO-ipyfew,12237
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  TB2J/abacus/__init__.py,sha256=5sHiDnF2L-Y80QeET9zOiS83a5T_TQAXvnIhcYB6wNU,56
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  TB2J/abacus/abacus_api.py,sha256=D_NyXW-Pno92d3RVHByx0l1HDPHQAvXsmQVt8cfIGR8,7267
41
- TB2J/abacus/abacus_wrapper.py,sha256=k0ZyTQ0jungp7jtlVCcdFQVK9YKeWokZvASCvfKCuKs,11880
41
+ TB2J/abacus/abacus_wrapper.py,sha256=aKMpcoMMhBnMW6feTOsleEOCN2cPLBkjzVjNG0yPTDk,12054
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  TB2J/abacus/gen_exchange_abacus.py,sha256=lKZqkWMnLQtaSwgn8O5Fzr-pV6tzwoMqfZU_vbET6gU,2973
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  TB2J/abacus/occupations.py,sha256=vaMVeZwldgzGDxjA7i3-2-V6akXjpgJwJFWKozJ-l2k,8947
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  TB2J/abacus/orbital_api.py,sha256=l48Hn5z7TA0TH7Is4NDmz74b6B9L2ztYO4dRR37U4mQ,1562
@@ -76,18 +76,18 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
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  TB2J/wannier/__init__.py,sha256=7ojCbM84PYv1X1Tbo4NHI-d3gWmQsZB_xiYqbfxVV1E,80
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  TB2J/wannier/w90_parser.py,sha256=dbd63LuKyv2DVUzqRINGsbDzEsOxsQyE8_Ear_LQIRg,4620
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  TB2J/wannier/w90_tb_parser.py,sha256=qt8pnuprmPp9iIAYwPkPbmEzk6ZPgMq2xognoQp7vwc,4610
79
- TB2J-0.9.2rc0.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
80
- TB2J-0.9.2rc0.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
81
- TB2J-0.9.2rc0.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
82
- TB2J-0.9.2rc0.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
83
- TB2J-0.9.2rc0.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
84
- TB2J-0.9.2rc0.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
85
- TB2J-0.9.2rc0.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
86
- TB2J-0.9.2rc0.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
87
- TB2J-0.9.2rc0.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
88
- TB2J-0.9.2rc0.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
89
- TB2J-0.9.2rc0.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
90
- TB2J-0.9.2rc0.dist-info/METADATA,sha256=oV593Fk_girgJbc0w4u3U9PBEC_Crhx6B1p9ff1pcBY,1421
91
- TB2J-0.9.2rc0.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
92
- TB2J-0.9.2rc0.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
93
- TB2J-0.9.2rc0.dist-info/RECORD,,
79
+ TB2J-0.9.4rc0.data/scripts/TB2J_downfold.py,sha256=i4BVqnpDdgrX_amookVWeLGefGBn-qeAutWiwuY9SfQ,2099
80
+ TB2J-0.9.4rc0.data/scripts/TB2J_eigen.py,sha256=Qs9v2hnMm2Tpfoa4h53muUKty2dZjwx8948MBoQooNg,1128
81
+ TB2J-0.9.4rc0.data/scripts/TB2J_magnon.py,sha256=q7UwAmorRcFNk4tfE7gl_ny05l6p7pbD9Wm_LkIpKEw,3101
82
+ TB2J-0.9.4rc0.data/scripts/TB2J_magnon_dos.py,sha256=TMXQvD2dIbO5FZ4tUMmxJgCgH2O2hDAPUNfEKO4z-x4,110
83
+ TB2J-0.9.4rc0.data/scripts/TB2J_merge.py,sha256=y834SF4rIRn1L1ptkhczvavQpC-8Px6DTmDOOSaq_DE,1854
84
+ TB2J-0.9.4rc0.data/scripts/TB2J_rotate.py,sha256=zgiDFuYZNmzKK0rwDmTaYD2OpRlmKA_VGeBx83w2Xwc,873
85
+ TB2J-0.9.4rc0.data/scripts/TB2J_rotateDM.py,sha256=kCvF7gotuqAX1VnJ06cwfVm7RrhrdtiV5v7d9P2Pn_E,567
86
+ TB2J-0.9.4rc0.data/scripts/abacus2J.py,sha256=M4B07lvTCDczTPTqvnDh_PERzCARAd09TLKv4aIdSQM,4408
87
+ TB2J-0.9.4rc0.data/scripts/siesta2J.py,sha256=hBzS7ZgoHM3oXlTCQd-xVA07Ks2FiIwyRpQWUFITRPE,4303
88
+ TB2J-0.9.4rc0.data/scripts/wann2J.py,sha256=2t2hWwyELskYCwkGDziCgiIAnfr6odLLJ6cQBJ2RQwQ,5714
89
+ TB2J-0.9.4rc0.dist-info/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
90
+ TB2J-0.9.4rc0.dist-info/METADATA,sha256=z4Dy60G4KuNXmCh0EQ0_nZf_rn71d-CVLa71vTJ6C4g,1455
91
+ TB2J-0.9.4rc0.dist-info/WHEEL,sha256=GJ7t_kWBFywbagK5eo9IoUwLW6oyOeTKmQ-9iHFVNxQ,92
92
+ TB2J-0.9.4rc0.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
93
+ TB2J-0.9.4rc0.dist-info/RECORD,,