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226 lines
9.2 KiB
226 lines
9.2 KiB
from argparse import ArgumentParser
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from pickle import dump, load
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import numpy as np
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default_args = dict(
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infile=None,
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outfile=None,
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scf_xcf_orientation=np.array([0, 0, 1]),
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ref_xcf_orientations=[
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dict(o=np.array([1, 0, 0]), vw=[np.array([0, 1, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 1, 0]), vw=[np.array([1, 0, 0]), np.array([0, 0, 1])]),
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dict(o=np.array([0, 0, 1]), vw=[np.array([1, 0, 0]), np.array([0, 1, 0])]),
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],
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kset=2,
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kdirs="xyz",
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ebot=None,
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eset=42,
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esetp=1000,
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calculate_charge=True,
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charges=[],
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parallel_solver_for_Gk=True,
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)
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# parser = ArgumentParser()
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# parser.add_argument('--input' , dest = 'infile' , default=None , help = 'Input file name')
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# parser.add_argument('--output' , dest = 'outfile', default=None , help = 'Output file name')
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# parser.add_argument('--kset' , dest = 'kset' , default = 2 , type=int , help = 'k-space resolution of Jij calculation')
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# parser.add_argument('--kdirs' , dest = 'kdirs' , default = 'xyz' , help = 'Definition of k-space dimensionality')
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# parser.add_argument('--ebot' , dest = 'ebot' , default = None , type=float, help = 'Bottom energy of the contour')
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# parser.add_argument('--eset' , dest = 'eset' , default = 42 , type=int , help = 'Number of energy points on the contour')
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# parser.add_argument('--eset-p' , dest = 'esetp' , default = 1000 , type=int , help = 'Parameter tuning the distribution on the contour')
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# cmd_line_args = parser.parse_args()
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def save_pickle(outfile, data):
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"""_summary_
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Args:
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outfile (_type_): _description_
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data (_type_): _description_
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"""
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# save dictionary
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with open(outfile, "wb") as output_file:
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dump(data, output_file)
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def load_pickle(infile, data):
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"""_summary_
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Args:
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infile (_type_): _description_
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data (_type_): _description_
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Returns:
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_type_: _description_
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"""
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with open(infile, "wb") as input_file:
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data = load(data, input_file)
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return data
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def print_parameters(simulation_parameters):
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"""_summary_
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Args:
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simulation_parameters (_type_): _description_
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"""
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print(
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"================================================================================================================================================================"
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)
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print("Input file: ")
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print(simulation_parameters["infile"])
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print("Output file: ")
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print(simulation_parameters["outfile"])
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print(
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"Number of nodes in the parallel cluster: ",
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simulation_parameters["parallel_size"],
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)
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print(
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"================================================================================================================================================================"
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)
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print("Cell [Ang]: ")
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print(simulation_parameters["cell"])
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print(
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"================================================================================================================================================================"
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)
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print("DFT axis: ")
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print(simulation_parameters["scf_xcf_orientation"])
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print("Quantization axis and perpendicular rotation directions:")
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for ref in simulation_parameters["ref_xcf_orientations"]:
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print(ref["o"], " --» ", ref["vw"])
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print(
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"================================================================================================================================================================"
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)
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print("Parameters for the contour integral:")
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print("Number of k points: ", simulation_parameters["kset"])
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print("k point directions: ", simulation_parameters["kdirs"])
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print("Ebot: ", simulation_parameters["ebot"])
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print("Eset: ", simulation_parameters["eset"])
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print("Esetp: ", simulation_parameters["esetp"])
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print(
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"================================================================================================================================================================"
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)
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if simulation_parameters["calculate_charge"]:
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print("The calculated charge of the Hamiltonian in the quantization axes: ")
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print(simulation_parameters["charges"])
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def print_atoms_and_pairs(magnetic_entities, pairs):
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"""_summary_
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Args:
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magnetic_entities (_type_): _description_
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pairs (_type_): _description_
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"""
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print("Atomic information: ")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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print(
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"[atom index]Element(orbitals) x [Ang] y [Ang] z [Ang] Sx Sy Sz Q Lx Ly Lz Jx Jy Jz"
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)
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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# iterate over magnetic entities
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for mag_ent in magnetic_entities:
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# iterate over atoms
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for tag, xyz in zip(mag_ent["tags"], mag_ent["xyz"]):
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# coordinates and tag
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print(f"{tag} {xyz[0]} {xyz[1]} {xyz[2]}")
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print("")
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print(
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"================================================================================================================================================================"
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)
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print("Anisotropy [meV]")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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print("Magnetic entity x [Ang] y [Ang] z [Ang]")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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# iterate over magnetic entities
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for mag_ent in magnetic_entities:
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# iterate over atoms
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for tag, xyz in zip(mag_ent["tags"], mag_ent["xyz"]):
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# coordinates and tag
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print(f"{tag} {xyz[0]} {xyz[1]} {xyz[2]}")
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print("Consistency check: ", mag_ent["K_consistency"])
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print("Anisotropy diag: ", mag_ent["K"])
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print("")
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print(
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"================================================================================================================================================================"
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)
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print("Exchange [meV]")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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print("Magnetic entity1 Magnetic entity2 [i j k] d [Ang]")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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# iterate over pairs
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for pair in pairs:
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# print pair parameters
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print(
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f"{pair['tags'][0]} {pair['tags'][1]} {pair['Ruc']} d [Ang] {pair['dist']}"
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)
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# print magnetic parameters
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print("Isotropic: ", pair["J_iso"])
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print("DMI: ", pair["D"])
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print("Symmetric-anisotropy: ", pair["J_S"])
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print("J: ", pair["J"].flatten())
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print("Energies for debugging: ")
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print(np.array(pair["energies"]))
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print(
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"J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)"
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)
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o1, o2, o3 = pair["energies"]
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print(np.array([o2[-1], o3[0], o1[0]]))
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print("Test J_xx = E(y,z) = E(z,y)")
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print(o2[-1], o3[-1])
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print("")
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print(
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"================================================================================================================================================================"
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)
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def print_runtime_information(times):
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"""_summary_
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Args:
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times (_type_): _description_
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"""
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print("Runtime information: ")
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print(f"Total runtime: {times['end_time'] - times['start_time']} s")
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print(
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"----------------------------------------------------------------------------------------------------------------------------------------------------------------"
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)
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print(f"Initial setup: {times['setup_time'] - times['start_time']} s")
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print(
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f"Hamiltonian conversion and XC field extraction: {times['H_and_XCF_time'] - times['setup_time']:.3f} s"
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)
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print(
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f"Pair and site datastructure creatrions: {times['site_and_pair_dictionaries_time'] - times['H_and_XCF_time']:.3f} s"
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)
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print(
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f"k set cration and distribution: {times['k_set_time'] - times['site_and_pair_dictionaries_time']:.3f} s"
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)
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print(
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f"Rotating XC potential: {times['reference_rotations_time'] - times['k_set_time']:.3f} s"
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)
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print(
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f"Greens function inversion: {times['green_function_inversion_time'] - times['reference_rotations_time']:.3f} s"
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)
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print(
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f"Calculate energies and magnetic components: {times['end_time'] - times['green_function_inversion_time']:.3f} s"
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)
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