TB2J 0.9.12.22__py3-none-any.whl → 0.9.12.23__py3-none-any.whl

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Files changed (9) hide show
  1. TB2J/io_exchange/io_exchange.py +6 -1
  2. TB2J/io_merge.py +1 -1
  3. TB2J/mycfr.py +7 -7
  4. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/METADATA +1 -1
  5. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/RECORD +9 -9
  6. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/WHEEL +0 -0
  7. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/entry_points.txt +0 -0
  8. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/licenses/LICENSE +0 -0
  9. {tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/top_level.txt +0 -0
TB2J/io_exchange/io_exchange.py CHANGED
@@ -454,7 +454,12 @@ Generation time: {now.strftime("%y/%m/%d %H:%M:%S")}
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  return Jmat
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  def get_full_Jtensor_for_one_R_ij(
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- self, R, Jiso=True, Jani=True, DMI=True, SIA=True,
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+ self,
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+ R,
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+ Jiso=True,
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+ Jani=True,
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+ DMI=True,
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+ SIA=True,
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  ):
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  """
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  Return the full exchange tensor of all i and j for cell R.
TB2J/io_merge.py CHANGED
@@ -147,7 +147,7 @@ class Merger:
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  i, j, R, Jiso=False, Jani=True, DMI=False
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  )
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  else:
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- #J_scalar = sio.exchange_Jdict.get(key, 0.0)
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+ # J_scalar = sio.exchange_Jdict.get(key, 0.0)
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  Jmat = np.eye(3) * 0.0
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  proj = np.einsum("mi,ij,mj->m", u[idx], Jmat, v[idx])
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  projections.append(proj)
TB2J/mycfr.py CHANGED
@@ -5,8 +5,8 @@
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  Continued fraction representation.
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  """
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- import ase.units.kB as kb
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  import numpy as np
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+ from ase.units import kB
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  from scipy.linalg import eig
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@@ -16,7 +16,7 @@ class CFR:
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  def __init__(self, nz: int = 50, T: float = 200.0):
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  self.nz = nz
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  self.T = float(T)
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- self.beta = 1.0 / (kb * self.T)
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+ self.beta = 1.0 / (kB * self.T)
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  self.Rinf = 1e10
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  if nz <= 0:
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  raise ValueError("nz should be larger than 0.")
@@ -24,7 +24,7 @@ class CFR:
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  self.prepare_poles()
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  def prepare_poles(self):
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- ##b_mat = [1 / (2.0 * np.sqrt((2 * (j + 1) - 1) * (2 * (j + 1) + 1)) / (kb * self.#T)) for j in range(0, self.nz- 1)]
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+ ##b_mat = [1 / (2.0 * np.sqrt((2 * (j + 1) - 1) * (2 * (j + 1) + 1)) / (kB * self.#T)) for j in range(0, self.nz- 1)]
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  jmat = np.arange(0, self.nz - 1)
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  b_mat = 1 / (2.0 * np.sqrt((2 * (jmat + 1) - 1) * (2 * (jmat + 1) + 1)))
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  b_mat = np.diag(b_mat, -1) + np.diag(b_mat, 1)
@@ -39,16 +39,16 @@ class CFR:
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  # np.real(self.poles) > 0, 2.0j / self.beta * residules, 0.0
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  # )
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- # self.path = 1j / self.poles * kb * self.T
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+ # self.path = 1j / self.poles * kB * self.T
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  self.path = []
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  self.weights = []
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  for p, r in zip(self.poles, residules):
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  if p > 0:
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- self.path.append(1j / p * kb * self.T)
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+ self.path.append(1j / p * kB * self.T)
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  w = 2.0j / self.beta * r
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  self.weights.append(w)
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- self.path.append(-1j / p * kb * self.T)
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+ self.path.append(-1j / p * kB * self.T)
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  self.weights.append(w)
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  self.path = np.array(self.path)
@@ -58,7 +58,7 @@ class CFR:
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  # A_mat = -1/2 *np.diag(1, -1) + np.diag(1, 1)
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  # B_mat = np.diag([2*i-1 for i in range(1, self.nz)])
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  # eigp, eigv = eig(A_mat, B_mat)
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- # zp = 1j / eigp * kb * self.T
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+ # zp = 1j / eigp * kB * self.T
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  # Rp = 0.25 * np.diag(eigv)**2 * zp **2
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  # print the poles and the weights
{tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: TB2J
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- Version: 0.9.12.22
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+ Version: 0.9.12.23
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  Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
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  Author-email: Xu He <mailhexu@gmail.com>
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  Maintainer-email: Xu He <mailhexu@gmail.com>
{tb2j-0.9.12.22.dist-info → tb2j-0.9.12.23.dist-info}/RECORD RENAMED
@@ -19,10 +19,10 @@ TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
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  TB2J/gpaw_wrapper.py,sha256=cnXwDDN-pcfxRI3o5OTNjgql8CkxylltFZy9bDxOffU,6813
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  TB2J/green.py,sha256=-YO0oq5hrfDut-7o-U8gRjvdywTDFqkdb2HVPihbez4,18537
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  TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
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- TB2J/io_merge.py,sha256=d92-oLi6nxJDqdjBx_QLC7L2b8DUATRnOX5oeJLWeOs,8526
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+ TB2J/io_merge.py,sha256=2ulUxXEKm7L2TvbJEbTc_32u0-Nk45_f6L0rw_gyvAw,8527
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  TB2J/kpoints.py,sha256=9L7tBarFBHoIhpuc9zuwA6HdnlgH834SQrPek4yRoWk,3191
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  TB2J/myTB.py,sha256=6fP6ZlHxejUzgglr0b_hsxv137sQrltozladTKSczFo,17603
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- TB2J/mycfr.py,sha256=vgk5NcWBSW9i0vtqnOYo1T734EFsAD8CL0YumtUYpe0,4045
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+ TB2J/mycfr.py,sha256=9yVD1cslXLQ45eQZ9YV1CpDWS6pvaJ7OYDeb1-s1m2M,4044
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  TB2J/orbital_magmom.py,sha256=JTwO9ZDgRRQndqR9aFIua4eTvwLMoGsTiY_HaIPMZ2I,889
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  TB2J/orbmap.py,sha256=XLQjKMxCy2eADaM5eb2F_zG08V7lzpXJxp5uEtTeVYI,7194
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  TB2J/pauli.py,sha256=XHXFBLiGYl0X67mcIgtwjKXrH0IN16ueoQS392x1AM0,6218
@@ -56,7 +56,7 @@ TB2J/interfaces/abacus/test_density_matrix.py,sha256=bMWWJYtDS57SpPZ-eZXZ9Hr_UK4
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  TB2J/io_exchange/__init__.py,sha256=n6ukJTXzAlP1bGk_BRRZHbSdcex-uP4CzRNndS8S080,335
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  TB2J/io_exchange/edit.py,sha256=m5Z6JMLSXkXiDH_MlwjrCPQnFsxX5DM9QHdzXwpoMvo,19157
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  TB2J/io_exchange/io_espins.py,sha256=M5VP2z6QY88RtzP06ebqHoQy5ywchojz8gr9Uw9rATk,10615
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- TB2J/io_exchange/io_exchange.py,sha256=QLYcmnsZrLGatbaIEdgYdxWgIU-imms7q4DN1LyHxA4,31198
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+ TB2J/io_exchange/io_exchange.py,sha256=MxsYxfnBhsOkRraGTUxYI8nLac3p3jsxwbinieJIIJI,31238
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  TB2J/io_exchange/io_multibinit.py,sha256=8PDmWxzGuv-GwJosj2ZTmiyNY_duFVWJ4ekCuSqGdd8,6739
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  TB2J/io_exchange/io_tomsasd.py,sha256=rGWgO2aUgEIKvWccQjlG1SQx5dk345qHrBXddKx2JYo,4186
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  TB2J/io_exchange/io_txt.py,sha256=r7Uh1HGfAfkHppMR6pLsx2kMmMJDOR48hk75_ffBd7o,13136
@@ -109,9 +109,9 @@ TB2J/tests/test_cli_toggle_exchange.py,sha256=oL9jaYS-Qb2lUgGc5jqk9FmPGofAejiyZ0
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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=XPh0PNgX_fKYQodDOzZj6DKsvgULMQERU8Kjh4U2xZY,4563
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- tb2j-0.9.12.22.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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- tb2j-0.9.12.22.dist-info/METADATA,sha256=k1qU2PLNeSznexKr0d1BzgKs2u5pOZ4XjJkuBZoDIew,4338
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- tb2j-0.9.12.22.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
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- tb2j-0.9.12.22.dist-info/entry_points.txt,sha256=MkVo66rLBjbfup6lQoEepI525v50Wojkz2_rMQpUL7Y,874
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- tb2j-0.9.12.22.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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- tb2j-0.9.12.22.dist-info/RECORD,,
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+ tb2j-0.9.12.23.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
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+ tb2j-0.9.12.23.dist-info/METADATA,sha256=mMwkbWglMEVBKKcBJBvf63h7U4O-7BQ__x3TAeg8Uys,4338
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+ tb2j-0.9.12.23.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
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+ tb2j-0.9.12.23.dist-info/entry_points.txt,sha256=MkVo66rLBjbfup6lQoEepI525v50Wojkz2_rMQpUL7Y,874
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+ tb2j-0.9.12.23.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
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+ tb2j-0.9.12.23.dist-info/RECORD,,