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193 lines
6.6 KiB
193 lines
6.6 KiB
# Copyright (c) [2024] [Daniel Pozsar]
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#
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# Permission is hereby granted, free of charge, to any person obtaining a copy
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# of this software and associated documentation files (the "Software"), to deal
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# in the Software without restriction, including without limitation the rights
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# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
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# copies of the Software, and to permit persons to whom the Software is
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# furnished to do so, subject to the following conditions:
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#
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# The above copyright notice and this permission notice shall be included in all
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# copies or substantial portions of the Software.
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#
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# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
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# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
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# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
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# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
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# SOFTWARE.
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from timeit import default_timer as timer
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# runtime information
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times = dict()
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times["start_time"] = timer()
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import warnings
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from sys import getsizeof
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import sisl
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from mpi4py import MPI
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from src.grogu_magn import *
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# input output stuff
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######################################################################
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######################################################################
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######################################################################
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path = (
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"/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf"
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)
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outfile = "./Fe3GeTe2_notebook"
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magnetic_entities = [
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dict(atom=3, l=2),
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dict(atom=4, l=2),
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dict(atom=5, l=2),
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]
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pairs = [
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dict(ai=0, aj=1, Ruc=np.array([0, 0, 0])),
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dict(ai=0, aj=2, Ruc=np.array([0, 0, 0])),
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dict(ai=1, aj=2, Ruc=np.array([0, 0, 0])),
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dict(ai=0, aj=2, Ruc=np.array([-1, -1, 0])),
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dict(ai=1, aj=2, Ruc=np.array([-1, -1, 0])),
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dict(ai=0, aj=2, Ruc=np.array([-1, 0, 0])),
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dict(ai=1, aj=2, Ruc=np.array([-1, 0, 0])),
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dict(ai=1, aj=2, Ruc=np.array([-2, 0, 0])),
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dict(ai=1, aj=2, Ruc=np.array([-3, 0, 0])),
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]
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simulation_parameters = default_args
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######################################################################
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######################################################################
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######################################################################
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# MPI parameters
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comm = MPI.COMM_WORLD
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size = comm.Get_size()
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rank = comm.Get_rank()
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root_node = 0
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# check versions for debugging
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if rank == root_node:
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try:
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print(sisl.__version__)
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except:
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print("sisl version unknown.")
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try:
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print(np.__version__)
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except:
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print("numpy version unknown.")
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# rename outfile
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if not simulation_parameters["outfile"].endswith(".pickle"):
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simulation_parameters["outfile"] += ".pickle"
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# if ebot is not given put it 0.1 eV under the smallest energy
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if simulation_parameters["ebot"] is None:
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try:
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eigfile = simulation_parameters["infile"][:-3] + "EIG"
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simulation_parameters["ebot"] = read_siesta_emin(eigfile) - 0.1
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except:
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print("Could not determine ebot.")
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print("Parameter was not given and .EIG file was not found.")
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# read sile
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fdf = sisl.get_sile(simulation_parameters["infile"])
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# read in hamiltonian
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dh = fdf.read_hamiltonian()
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# read unit cell vectors
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simulation_parameters["cell"] = fdf.read_geometry().cell
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# unit cell index
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uc_in_sc_idx = dh.lattice.sc_index([0, 0, 0])
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if rank == root_node:
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print_parameters(simulation_parameters)
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times["setup_time"] = timer()
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print(f"Setup done. Elapsed time: {times['setup_time']} s")
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print(
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"================================================================================================================================================================"
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)
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# reformat Hamltonian and Overlap matrix for manipulations
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hh, ss, NO = build_hh_ss(dh)
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# symmetrizing Hamiltonian and Overlap matrix to make them hermitian
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for i in range(dh.lattice.sc_off.shape[0]):
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j = dh.lattice.sc_index(-dh.lattice.sc_off[i])
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h1, h1d = hh[i], hh[j]
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hh[i], hh[j] = (h1 + h1d.T.conj()) / 2, (h1d + h1.T.conj()) / 2
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s1, s1d = ss[i], ss[j]
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ss[i], ss[j] = (s1 + s1d.T.conj()) / 2, (s1d + s1.T.conj()) / 2
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# identifying TRS and TRB parts of the Hamiltonian
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TAUY = np.kron(np.eye(NO), tau_y)
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hTR = np.array([TAUY @ hh[i].conj() @ TAUY for i in range(dh.lattice.nsc.prod())])
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hTRS = (hh + hTR) / 2
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hTRB = (hh - hTR) / 2
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# extracting the exchange field
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traced = [spin_tracer(hTRB[i]) for i in range(dh.lattice.nsc.prod())] # equation 77
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XCF = np.array(
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[
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np.array([f["x"] / 2 for f in traced]),
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np.array([f["y"] / 2 for f in traced]),
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np.array([f["z"] / 2 for f in traced]),
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]
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)
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# check if exchange field has scalar part
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max_xcfs = abs(np.array(np.array([f["c"] / 2 for f in traced]))).max()
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if max_xcfs > 1e-12:
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warnings.warn(
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f"Exchange field has non negligible scalar part. Largest value is {max_xcfs}"
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)
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if rank == root_node:
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times["H_and_XCF_time"] = timer()
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print(
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f"Hamiltonian and exchange field rotated. Elapsed time: {times['H_and_XCF_time']} s"
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)
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print(
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"================================================================================================================================================================"
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)
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# initialize pairs and magnetic entities based on input information
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pairs, magnetic_entities = setup_pairs_and_magnetic_entities(
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magnetic_entities, pairs, dh, simulation_parameters
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)
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if rank == root_node:
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times["site_and_pair_dictionaries_time"] = timer()
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print(
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f"Site and pair dictionaries created. Elapsed time: {times['site_and_pair_dictionaries_time']} s"
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)
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print(
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"================================================================================================================================================================"
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)
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# generate k space sampling
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kset = make_kset(
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dirs=simulation_parameters["kdirs"], NUMK=simulation_parameters["kset"]
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)
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wkset = np.ones(len(kset)) / len(kset) # generate weights for k points
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kpcs = np.array_split(kset, size) # split the k points based on MPI size
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if tqdm_imported:
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kpcs[root_node] = tqdm(kpcs[root_node], desc="k loop")
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if rank == root_node:
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times["k_set_time"] = timer()
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print(f"k set created. Elapsed time: {times['k_set_time']} s")
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print(
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"================================================================================================================================================================"
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)
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