TB2J 0.9.12.9__py3-none-any.whl → 0.9.12.22__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.
- TB2J/MAE.py +8 -1
- TB2J/MAEGreen.py +78 -61
- TB2J/contour.py +3 -2
- TB2J/exchange.py +346 -51
- TB2J/exchangeCL2.py +285 -47
- TB2J/exchange_params.py +48 -0
- TB2J/green.py +73 -36
- TB2J/interfaces/abacus/gen_exchange_abacus.py +2 -1
- TB2J/interfaces/wannier90_interface.py +4 -4
- TB2J/io_exchange/__init__.py +19 -1
- TB2J/io_exchange/edit.py +594 -0
- TB2J/io_exchange/io_espins.py +276 -0
- TB2J/io_exchange/io_exchange.py +248 -76
- TB2J/io_exchange/io_tomsasd.py +4 -3
- TB2J/io_exchange/io_txt.py +72 -7
- TB2J/io_exchange/io_vampire.py +4 -2
- TB2J/io_merge.py +60 -40
- TB2J/magnon/magnon3.py +27 -2
- TB2J/mathutils/rotate_spin.py +7 -7
- TB2J/myTB.py +11 -11
- TB2J/mycfr.py +11 -11
- TB2J/pauli.py +32 -2
- TB2J/plot.py +26 -0
- TB2J/rotate_atoms.py +9 -6
- TB2J/scripts/TB2J_edit.py +403 -0
- TB2J/scripts/TB2J_plot_exchange.py +48 -0
- TB2J/spinham/hamiltonian.py +156 -13
- TB2J/spinham/hamiltonian_terms.py +40 -1
- TB2J/spinham/spin_xml.py +40 -8
- TB2J/symmetrize_J.py +140 -9
- TB2J/tests/test_cli_remove_sublattice.py +33 -0
- TB2J/tests/test_cli_toggle_exchange.py +50 -0
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/METADATA +10 -7
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/RECORD +38 -34
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/WHEEL +1 -1
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/entry_points.txt +2 -0
- TB2J/interfaces/abacus/test_read_HRSR.py +0 -43
- TB2J/interfaces/abacus/test_read_stru.py +0 -32
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/licenses/LICENSE +0 -0
- {tb2j-0.9.12.9.dist-info → tb2j-0.9.12.22.dist-info}/top_level.txt +0 -0
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from abacus_api import read_HR_SR
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def main():
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# nspin = 2 case
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nspin = 2
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binary = False
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file_path = "../abacus_example/case_Sr2Mn2O6/1_no_soc/OUT.Sr2Mn2O6/"
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HR_file = [
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file_path + "data-HR-sparse_SPIN0.csr",
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file_path + "data-HR-sparse_SPIN1.csr",
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]
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SR_file = file_path + "data-SR-sparse_SPIN0.csr"
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basis_num, R_direct_coor, HR_up, HR_dn, SR = read_HR_SR(
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nspin, binary, HR_file, SR_file
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)
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print("basis_num =", basis_num)
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print("R_direct_coor =", R_direct_coor)
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print("HR_up[1, 0, 15:22] =", HR_up[1, 0, 15:22])
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print("HR_dn[1, 0, 15:22] =", HR_dn[1, 0, 15:22])
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print("SR[1, 0, 15:22] =", SR[1, 0, 15:22])
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# nspin = 4 case
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nspin = 4
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binary = False
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file_path = "../abacus_example/case_Sr2Mn2O6/2_soc/OUT.Sr2Mn2O6/"
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HR_file = file_path + "data-HR-sparse_SPIN0.csr"
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SR_file = file_path + "data-SR-sparse_SPIN0.csr"
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basis_num, R_direct_coor, HR, SR = read_HR_SR(nspin, binary, HR_file, SR_file)
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print("basis_num =", basis_num)
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print("R_direct_coor =", R_direct_coor)
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print("HR[1, 0, 30:37] =", HR[1, 0, 30:37])
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print("SR[1, 0, 30:37] =", SR[1, 0, 30:37])
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return
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if __name__ == "__main__":
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main()
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#!/usr/bin/env python
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# -*- coding: utf-8 -*-
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"""
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@File : test_read_stru.py
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@Time : 2024/02/02 09:52:23
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@Author : Shen Zhen-Xiong
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@Email : shenzx@iai.ustc.edu.cn
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"""
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import os
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from stru_api import read_abacus, read_input, write_abacus
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def main():
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# stru_fe = read_abacus(os.path.join(os.getcwd(), "input/Fe.STRU"))
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stru_sr2mn2o6 = read_abacus(
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os.path.join(os.getcwd(), "input/Sr2Mn2O6.STRU"), verbose=True
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)
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write_abacus(
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file=os.path.join(os.getcwd(), "STRU"),
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atoms=stru_sr2mn2o6,
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pp=stru_sr2mn2o6.info["pp"],
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basis=stru_sr2mn2o6.info["basis"],
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)
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input_file = read_input(os.path.join(os.getcwd(), "input/INPUT"))
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print(input_file["pseudo_dir"])
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return
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if __name__ == "__main__":
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main()
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