TB2J 0.9.12.13__py3-none-any.whl → 0.9.12.15__py3-none-any.whl

TB2J/pauli.py

@@ -59,7 +59,7 @@ def pauli_decomp2(M):
     )
 
 
-def pauli_sigma_norm(M):
+def pauli_sigma_norm_old(M):
     MI, Mx, My, Mz = pauli_decomp2(M)
     return np.linalg.norm([Mx, My, Mz])
 
@@ -134,7 +134,7 @@ def pauli_block(M, idim):
     return tmp
 
 
-def pauli_block_all(M):
+def pauli_block_all_old(M):
     MI = (M[::2, ::2] + M[1::2, 1::2]) / 2.0
     Mx = (M[::2, 1::2] + M[1::2, ::2]) / 2.0
     # Note that this is not element wise product with sigma_y but dot product
@@ -143,6 +143,28 @@ def pauli_block_all(M):
     return MI, Mx, My, Mz
 
 
+def pauli_block_all(array):
+    A00 = array[..., ::2, ::2]
+    A01 = array[..., ::2, 1::2]
+    A10 = array[..., 1::2, ::2]
+    A11 = array[..., 1::2, 1::2]
+    n2 = array.shape[-1] // 2
+
+    out_dtype = np.result_type(array.dtype, np.complex64)
+    block = np.empty((*array.shape[:-2], 4, n2, n2), dtype=out_dtype)
+
+    np.add(A00, A11, out=block[..., 0, :, :])
+    block[..., 0, :, :] *= 0.5
+    np.add(A01, A10, out=block[..., 1, :, :])
+    block[..., 1, :, :] *= 0.5
+    np.subtract(A01, A10, out=block[..., 2, :, :])
+    block[..., 2, :, :] *= 0.5j
+    np.subtract(A00, A11, out=block[..., 3, :, :])
+    block[..., 3, :, :] *= 0.5
+
+    return block
+
+
 def gather_pauli_blocks(MI, Mx, My, Mz, coeffs=[1.0, 1.0, 1.0, 1.0]):
     """
     Gather the I, x, y, z component of a matrix.
@@ -212,3 +234,11 @@ def pauli_block_sigma_norm(M):
     evec = np.array((ex, ey, ez))
     evec = evec / np.linalg.norm(evec)
     return Mx * evec[0] + My * evec[1] + Mz * evec[2]
+
+
+def pauli_sigma_norm(array):
+    block = pauli_block_all(array)[..., 1:, :, :]
+    E = np.trace(block, axis1=-2, axis2=-1)
+    E /= np.linalg.norm(E, axis=-1, keepdims=True)
+    np.multiply(block, E[..., None, None], out=block)
+    return block.sum(axis=-3)

{tb2j-0.9.12.13.dist-info → tb2j-0.9.12.15.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: TB2J
-Version: 0.9.12.13
+Version: 0.9.12.15
 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>
@@ -23,7 +23,6 @@ Classifier: Intended Audience :: Science/Research
 Classifier: Topic :: Scientific/Engineering :: Chemistry
 Classifier: Topic :: Scientific/Engineering :: Physics
 Classifier: License :: OSI Approved :: BSD License
-Requires-Python: >=3.6
 Description-Content-Type: text/markdown
 License-File: LICENSE
 Requires-Dist: numpy
@@ -33,7 +32,7 @@ Requires-Dist: ase>=3.19
 Requires-Dist: tqdm
 Requires-Dist: pathos
 Requires-Dist: packaging>=20.0
-Requires-Dist: HamiltonIO>=0.2.4
+Requires-Dist: HamiltonIO>=0.2.6
 Requires-Dist: pre-commit
 Requires-Dist: sympair>0.1.1
 Requires-Dist: tomli>=2.0.0
@@ -43,11 +42,11 @@ Provides-Extra: siesta
 Requires-Dist: sisl>=0.9.0; extra == "siesta"
 Requires-Dist: netcdf4; extra == "siesta"
 Provides-Extra: lawaf
-Requires-Dist: lawaf==0.2.3; extra == "lawaf"
+Requires-Dist: lawaf>=0.2.3; extra == "lawaf"
 Provides-Extra: all
 Requires-Dist: sisl>=0.9.0; extra == "all"
 Requires-Dist: netcdf4; extra == "all"
-Requires-Dist: lawaf==0.2.3; extra == "all"
+Requires-Dist: lawaf>=0.2.3; extra == "all"
 Dynamic: license-file
 
 [![Python application](https://github.com/mailhexu/TB2J/actions/workflows/python-app.yml/badge.svg)](https://github.com/mailhexu/TB2J/actions/workflows/python-app.yml)

{tb2j-0.9.12.13.dist-info → tb2j-0.9.12.15.dist-info}/RECORD

@@ -2,31 +2,31 @@ TB2J/.gitignore,sha256=0Q9EiAAZLJpONgoHwR1XcEskJykFEKfCc45KGH-C3zI,68
 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=l-l3y9YGTKG2Vqa9ysSD6abyy0_PhYFqst5yoMjzgGE,15706
+TB2J/MAEGreen.py,sha256=ytwu9mck0bourYG-e4_d2dcSmM2fxxzviHGowqShx-s,17011
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
 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/contour.py,sha256=qavPsWiyR3IFm8uJlioZZI0I2PlJV_vNTwXVwipJwy0,3310
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
-TB2J/exchange.py,sha256=qDID0faZOWggPLaIC8QY2tOinZaEFU88FNqOJid53-s,26937
-TB2J/exchangeCL2.py,sha256=1b0Lx5dSjgCUYSSng5cqJzo-hmXCD91cbaes9jqsU5s,11474
-TB2J/exchange_params.py,sha256=RZ7xmWJTgwbp1OZDWWXhFmTt4DPBfabEgfcmfD9Nq4Q,8030
+TB2J/exchange.py,sha256=kl-pmyNAu02FzAkeqy7nrXi97HQlmw7ByM2LllHVzsk,39547
+TB2J/exchangeCL2.py,sha256=pi547zshbo1SDegw32tpONKEc4RJ2w1urjgGc6opJQ8,22116
+TB2J/exchange_params.py,sha256=LxV9P9tui4FGqTa-lyahzKO0UcoGU2ZKyMPGVl0YsS4,9071
 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
 TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
 TB2J/gpaw_wrapper.py,sha256=cnXwDDN-pcfxRI3o5OTNjgql8CkxylltFZy9bDxOffU,6813
-TB2J/green.py,sha256=ySXjoV3Cj_E2C41dRfc3TkS7M4vmM6qcHXkt-_-jxsY,17071
+TB2J/green.py,sha256=cPX6rx5Ed-TYCt_yREq5kBsxbm7j7nMtsa8H5zTHVIw,18139
 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
 TB2J/io_merge.py,sha256=mgoc8ZUP_a_g-9KvWWISp25qo6aBJ8TQsDsBrMSB5nk,7509
 TB2J/kpoints.py,sha256=9L7tBarFBHoIhpuc9zuwA6HdnlgH834SQrPek4yRoWk,3191
-TB2J/myTB.py,sha256=ok_B4my29bOIghMSZfx0Es6G8FaXaIiLP4gPxTdSj00,17659
+TB2J/myTB.py,sha256=6fP6ZlHxejUzgglr0b_hsxv137sQrltozladTKSczFo,17603
 TB2J/mycfr.py,sha256=ZF1PEE2khlKd_4gPyMkoNXepX3XqwWAL2kDbRJNVX-Y,3908
 TB2J/orbital_magmom.py,sha256=JTwO9ZDgRRQndqR9aFIua4eTvwLMoGsTiY_HaIPMZ2I,889
 TB2J/orbmap.py,sha256=XLQjKMxCy2eADaM5eb2F_zG08V7lzpXJxp5uEtTeVYI,7194
-TB2J/pauli.py,sha256=ESpAhk6LG5ugzuW1YFUTqiDxcg-pQ7wNnzR2FtUnvKM,5295
+TB2J/pauli.py,sha256=XHXFBLiGYl0X67mcIgtwjKXrH0IN16ueoQS392x1AM0,6218
 TB2J/pert.py,sha256=RaCJfewl0doht4cjAnzzGKe-uj2le4aqe0iPKFrq9fo,1192
 TB2J/plot.py,sha256=AhZW7ThKYWVZR8L_T2WhvBoqtw1CkrwG1TxgExtvQYI,4079
 TB2J/rotate_atoms.py,sha256=taVNQh2OISHx-nuktRNOwDCbz2a_iKTIghCIT_ld250,3250
@@ -107,9 +107,9 @@ 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=XPh0PNgX_fKYQodDOzZj6DKsvgULMQERU8Kjh4U2xZY,4563
-tb2j-0.9.12.13.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
-tb2j-0.9.12.13.dist-info/METADATA,sha256=N0jGrHSkjmogF8cvf4sgIwZIt5_IZHWBFAmMA6b2Q6w,4168
-tb2j-0.9.12.13.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-tb2j-0.9.12.13.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
-tb2j-0.9.12.13.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
-tb2j-0.9.12.13.dist-info/RECORD,,
+tb2j-0.9.12.15.dist-info/licenses/LICENSE,sha256=CbZI-jyRTjiqIcWa244cRSHJdjjtUNqGR4HeJkgEwJw,1332
+tb2j-0.9.12.15.dist-info/METADATA,sha256=JuXgQbhqwz3xZCZNi4uElgLOo4ezNXM8_HgtYdhucaY,4145
+tb2j-0.9.12.15.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+tb2j-0.9.12.15.dist-info/entry_points.txt,sha256=QlTwH3gCmaKBW48nr0FwGTd5LTThTiemw_36u7e1B7o,770
+tb2j-0.9.12.15.dist-info/top_level.txt,sha256=whYa5ByLYhl5XnTPBHSWr-IGD6VWmr5Ql2bye2qwV_s,5
+tb2j-0.9.12.15.dist-info/RECORD,,