TB2J 0.9.12.18__py3-none-any.whl → 0.9.12.22__py3-none-any.whl

TB2J/scripts/TB2J_edit.py

@@ -0,0 +1,403 @@
+#!/usr/bin/env python
+"""
+Command-line interface for TB2J_edit.
+
+Usage:
+    TB2J_edit load -i INPUT.pickle -o OUTPUT_DIR
+    TB2J_edit set-anisotropy -i INPUT.pickle -s Sm 5.0 -d "0 0 1" -o OUTPUT_DIR
+    TB2J_edit set-anisotropy -i INPUT.pickle -s Sm 5.0 -s Fe 1.0 -o OUTPUT_DIR
+    TB2J_edit toggle-dmi -i INPUT.pickle --disable -o OUTPUT_DIR
+    TB2J_edit toggle-jani -i INPUT.pickle --disable -o OUTPUT_DIR
+    TB2J_edit toggle-exchange -i INPUT.pickle --disable -o OUTPUT_DIR
+    TB2J_edit symmetrize -i INPUT.pickle -S STRUCTURE.cif -o OUTPUT_DIR
+"""
+
+import argparse
+import sys
+
+import numpy as np
+
+
+def cmd_load(args):
+    """Load TB2J results and save to output directory."""
+    from TB2J.io_exchange.edit import load, save
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+    print(f"  Loaded {len(spinio.atoms)} atoms")
+    print(f"  Has DMI: {spinio.has_dmi}")
+    print(f"  Has Jani: {spinio.has_bilinear}")
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_set_anisotropy(args):
+    """Set single ion anisotropy for one or more species."""
+    from TB2J.io_exchange.edit import load, save, set_anisotropy
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    # Parse species specifications
+    # args.species is a list of lists: [['Sm', '5.0'], ['Fe', '1.0']]
+    # or with direction: [['Sm', '5.0', '0,0,1'], ['Fe', '1.0']]
+    specs = []
+    default_dir = None
+    if args.dir:
+        default_dir = [float(x) for x in args.dir.split()]
+
+    for spec_list in args.species:
+        if len(spec_list) < 2:
+            print(
+                f"Error: Invalid specification {spec_list}. Expected: species k1 [dir]"
+            )
+            sys.exit(1)
+
+        species = spec_list[0]
+        k1_val = float(spec_list[1])
+        k1_eV = k1_val * 1e-3 if args.mev else k1_val
+
+        # Check if direction vector is provided
+        k1dir = default_dir
+        if len(spec_list) >= 3:
+            # Third element is the direction vector
+            dir_str = spec_list[2].replace(",", " ")
+            k1dir = [float(x) for x in dir_str.split()]
+
+        specs.append((species, k1_eV, k1dir))
+
+    print(f"Setting anisotropy for {len(specs)} species:")
+    for species, k1, k1dir in specs:
+        unit = "meV" if args.mev else "eV"
+        k1_display = k1 * 1000 if args.mev else k1
+        print(f"  {species}: k1 = {k1_display:.4f} {unit}", end="")
+        if k1dir is not None:
+            print(f", k1dir = {k1dir}")
+        else:
+            print()
+
+    for species, k1, k1dir in specs:
+        set_anisotropy(spinio, species=species, k1=k1, k1dir=k1dir)
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_toggle_dmi(args):
+    """Toggle DMI on/off."""
+    from TB2J.io_exchange.edit import load, save, toggle_DMI
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    if args.disable:
+        enabled = False
+        action = "Disabling"
+    elif args.enable:
+        enabled = True
+        action = "Enabling"
+    else:
+        enabled = None
+        action = "Toggling"
+
+    print(f"{action} DMI...")
+    toggle_DMI(spinio, enabled=enabled)
+    print(f"  DMI is now: {'enabled' if spinio.has_dmi else 'disabled'}")
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_toggle_jani(args):
+    """Toggle anisotropic exchange on/off."""
+    from TB2J.io_exchange.edit import load, save, toggle_Jani
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    if args.disable:
+        enabled = False
+        action = "Disabling"
+    elif args.enable:
+        enabled = True
+        action = "Enabling"
+    else:
+        enabled = None
+        action = "Toggling"
+
+    print(f"{action} anisotropic exchange...")
+    toggle_Jani(spinio, enabled=enabled)
+    print(f"  Jani is now: {'enabled' if spinio.has_bilinear else 'disabled'}")
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_toggle_exchange(args):
+    """Toggle isotropic exchange on/off."""
+    from TB2J.io_exchange.edit import load, save, toggle_exchange
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    if args.disable:
+        enabled = False
+        action = "Disabling"
+    elif args.enable:
+        enabled = True
+        action = "Enabling"
+    else:
+        enabled = None
+        action = "Toggling"
+
+    print(f"{action} isotropic exchange...")
+    toggle_exchange(spinio, enabled=enabled)
+    print(
+        f"  Isotropic exchange is now: {'enabled' if spinio.has_exchange else 'disabled'}"
+    )
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_symmetrize(args):
+    """Symmetrize exchange using a reference structure."""
+    from ase.io import read
+
+    from TB2J.io_exchange.edit import load, save, symmetrize_exchange
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    print(f"Loading reference structure from: {args.structure}")
+    atoms_ref = read(args.structure)
+    print(f"  Loaded {len(atoms_ref)} atoms")
+
+    print(f"Symmetrizing exchange (symprec={args.symprec})...")
+    import warnings
+
+    with warnings.catch_warnings():
+        warnings.simplefilter("ignore")
+        symmetrize_exchange(spinio, atoms=atoms_ref, symprec=args.symprec)
+    print("  Done!")
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_remove_sublattice(args):
+    """Remove interactions associated with a sublattice."""
+    from TB2J.io_exchange.edit import load, remove_sublattice, save
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    print(f"Removing sublattice: {args.sublattice}")
+    remove_sublattice(spinio, args.sublattice)
+
+    print(f"Saving to: {args.output}")
+    save(spinio, args.output)
+    print("  Done!")
+
+
+def cmd_info(args):
+    """Show information about TB2J results."""
+    from TB2J.io_exchange.edit import load
+
+    print(f"Loading TB2J results from: {args.input}")
+    spinio = load(args.input)
+
+    print("\n" + "=" * 60)
+    print("TB2J Results Information")
+    print("=" * 60)
+
+    print(f"\nAtoms: {len(spinio.atoms)}")
+    print(f"Chemical formula: {spinio.atoms.get_chemical_formula()}")
+
+    # Count atoms by species
+    symbols = spinio.atoms.get_chemical_symbols()
+    from collections import Counter
+
+    counts = Counter(symbols)
+    print(
+        f"Composition: {', '.join(f'{sym}: {count}' for sym, count in sorted(counts.items()))}"
+    )
+
+    # Magnetic atoms
+    mag_atoms = [i for i, idx in enumerate(spinio.index_spin) if idx >= 0]
+    print(f"Magnetic atoms: {len(mag_atoms)}")
+
+    # Exchange info
+    print("\nExchange parameters:")
+    print(
+        f"  Isotropic exchange: {len(spinio.exchange_Jdict) if spinio.exchange_Jdict else 0} pairs"
+    )
+    print(f"  DMI: {'enabled' if spinio.has_dmi else 'disabled'}")
+    print(f"  Anisotropic exchange: {'enabled' if spinio.has_bilinear else 'disabled'}")
+
+    # Anisotropy
+    if spinio.k1:
+        print("\nSingle ion anisotropy:")
+        for i, (sym, idx) in enumerate(zip(symbols, spinio.index_spin)):
+            if idx >= 0 and idx < len(spinio.k1):
+                if spinio.k1[idx] != 0:
+                    print(f"  {sym}{i}: k1={spinio.k1[idx]:.4f} eV")
+    else:
+        print("\nSingle ion anisotropy: None")
+
+    # Cell info
+    print("\nCell parameters:")
+    cell = spinio.atoms.get_cell()
+    a, b, c = [np.linalg.norm(v) for v in cell]
+    print(f"  a = {a:.4f} Å")
+    print(f"  b = {b:.4f} Å")
+    print(f"  c = {c:.4f} Å")
+
+    print("=" * 60)
+
+
+def main():
+    """Main CLI entry point."""
+    parser = argparse.ArgumentParser(
+        prog="TB2J_edit",
+        description="Command-line interface for modifying TB2J results",
+    )
+    parser.set_defaults(func=None)
+
+    subparsers = parser.add_subparsers(dest="command", help="Available commands")
+
+    # load command
+    parser_load = subparsers.add_parser("load", help="Load and save TB2J results")
+    parser_load.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_load.add_argument(
+        "-o", "--output", default="output", help="Output directory"
+    )
+    parser_load.set_defaults(func=cmd_load)
+
+    # set-anisotropy command
+    parser_aniso = subparsers.add_parser(
+        "set-anisotropy", help="Set single ion anisotropy", aliases=["set-aniso"]
+    )
+    parser_aniso.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_aniso.add_argument("-o", "--output", required=True, help="Output directory")
+    parser_aniso.add_argument(
+        "-s",
+        "--species",
+        action="append",
+        nargs="+",
+        required=True,
+        help="Species and k1 value: -s species k1 (can be used multiple times)",
+    )
+    parser_aniso.add_argument("-d", "--dir", help='Default direction vector as "x y z"')
+    parser_aniso.add_argument(
+        "-m",
+        "--mev",
+        action="store_true",
+        help="Interpret k1 values in meV (default: eV)",
+    )
+    parser_aniso.set_defaults(func=cmd_set_anisotropy)
+
+    # toggle-dmi command
+    parser_dmi = subparsers.add_parser(
+        "toggle-dmi", help="Enable/disable DMI", aliases=["dmi"]
+    )
+    parser_dmi.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_dmi.add_argument("-o", "--output", required=True, help="Output directory")
+    parser_dmi.add_argument("-e", "--enable", action="store_true", help="Enable DMI")
+    parser_dmi.add_argument("-d", "--disable", action="store_true", help="Disable DMI")
+    parser_dmi.set_defaults(func=cmd_toggle_dmi)
+
+    # toggle-jani command
+    parser_jani = subparsers.add_parser(
+        "toggle-jani", help="Enable/disable anisotropic exchange", aliases=["jani"]
+    )
+    parser_jani.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_jani.add_argument("-o", "--output", required=True, help="Output directory")
+    parser_jani.add_argument(
+        "-e", "--enable", action="store_true", help="Enable anisotropic exchange"
+    )
+    parser_jani.add_argument(
+        "-d", "--disable", action="store_true", help="Disable anisotropic exchange"
+    )
+    parser_jani.set_defaults(func=cmd_toggle_jani)
+
+    parser_exchange = subparsers.add_parser(
+        "toggle-exchange",
+        help="Enable/disable isotropic exchange",
+        aliases=["exchange"],
+    )
+    parser_exchange.add_argument(
+        "-i", "--input", required=True, help="Input pickle file"
+    )
+    parser_exchange.add_argument(
+        "-o", "--output", required=True, help="Output directory"
+    )
+    parser_exchange.add_argument(
+        "-e", "--enable", action="store_true", help="Enable isotropic exchange"
+    )
+    parser_exchange.add_argument(
+        "-d", "--disable", action="store_true", help="Disable isotropic exchange"
+    )
+    parser_exchange.set_defaults(func=cmd_toggle_exchange)
+
+    # symmetrize command
+    parser_symm = subparsers.add_parser(
+        "symmetrize", help="Symmetrize exchange parameters", aliases=["symm"]
+    )
+    parser_symm.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_symm.add_argument("-o", "--output", required=True, help="Output directory")
+    parser_symm.add_argument(
+        "-S",
+        "--structure",
+        required=True,
+        help="Reference structure file (CIF, VASP, etc.)",
+    )
+    parser_symm.add_argument(
+        "-p",
+        "--symprec",
+        type=float,
+        default=1e-3,
+        help="Symmetry precision in Angstrom (default: 1e-3)",
+    )
+    parser_symm.set_defaults(func=cmd_symmetrize)
+
+    parser_rm_sub = subparsers.add_parser(
+        "remove-sublattice",
+        help="Remove all interactions for a sublattice",
+        aliases=["rm-sub"],
+    )
+    parser_rm_sub.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_rm_sub.add_argument("-o", "--output", required=True, help="Output directory")
+    parser_rm_sub.add_argument(
+        "-s", "--sublattice", required=True, help="Sublattice name (species symbol)"
+    )
+    parser_rm_sub.set_defaults(func=cmd_remove_sublattice)
+
+    # info command
+    parser_info = subparsers.add_parser(
+        "info", help="Show information about TB2J results"
+    )
+    parser_info.add_argument("-i", "--input", required=True, help="Input pickle file")
+    parser_info.set_defaults(func=cmd_info)
+
+    # Parse arguments
+    args = parser.parse_args()
+
+    # If no command specified, show help
+    if args.func is None:
+        parser.print_help()
+        sys.exit(1)
+
+    # Execute command
+    args.func(args)
+
+
+if __name__ == "__main__":
+    main()

TB2J/scripts/TB2J_plot_exchange.py

@@ -0,0 +1,48 @@
+#!/usr/bin/env python3
+import argparse
+import os
+
+from TB2J.io_exchange.io_exchange import SpinIO
+
+
+def main():
+    parser = argparse.ArgumentParser(
+        description="Plot exchange parameters vs distance grouped by species."
+    )
+    parser.add_argument(
+        "-p",
+        "--path",
+        type=str,
+        default="./",
+        help="Path to TB2J results directory or TB2J.pickle file.",
+    )
+    parser.add_argument(
+        "-f",
+        "--fname",
+        type=str,
+        default="JvsR.pdf",
+        help="Output figure filename.",
+    )
+    parser.add_argument("--show", action="store_true", help="Show the plot.")
+    parser.add_argument(
+        "--no_species", action="store_true", help="Do not group by species."
+    )
+    args = parser.parse_args()
+
+    if os.path.isdir(args.path):
+        pickle_path = os.path.join(args.path, "TB2J.pickle")
+    else:
+        pickle_path = args.path
+
+    if not os.path.exists(pickle_path):
+        print(f"Error: {pickle_path} not found.")
+        return
+
+    spinio = SpinIO.load_pickle(
+        os.path.dirname(pickle_path), os.path.basename(pickle_path)
+    )
+    spinio.plot_JvsR(fname=args.fname, show=args.show, by_species=not args.no_species)
+
+
+if __name__ == "__main__":
+    main()

TB2J/spinham/hamiltonian.py

@@ -1,24 +1,28 @@
 #!/usr/bin/env python
-import numpy as np
-from collections.abc import Iterable
+import json
 from collections import defaultdict
+from collections.abc import Iterable
+
 import matplotlib.pyplot as plt
+import numpy as np
+from ase.cell import Cell
 from ase.dft.kpoints import bandpath
+
 from TB2J.kpoints import monkhorst_pack
+
+from .constants import gyromagnetic_ratio, mu_B
 from .hamiltonian_terms import (
-    ZeemanTerm,
-    UniaxialMCATerm,
-    ExchangeTerm,
-    DMITerm,
     BilinearTerm,
+    DMITerm,
+    ExchangeTerm,
+    SIATensorTerm,
+    UniaxialMCATerm,
+    ZeemanTerm,
 )
-from .constants import mu_B, gyromagnetic_ratio
-from .supercell import SupercellMaker
-from .spin_xml import SpinXmlParser, SpinXmlWriter
 from .plot import group_band_path
-from ase.cell import Cell
 from .qsolver import QSolver
-import json
+from .spin_xml import SpinXmlParser, SpinXmlWriter
+from .supercell import SupercellMaker
 
 
 class NumpyEncoder(json.JSONEncoder):
@@ -155,6 +159,10 @@ class SpinHamiltonian(object):
         self.has_bilinear = False
         self.bilinear_dict = None
 
+        # single ion anisotropy tensor term
+        self.has_sia_tensor = False
+        self.sia_tensor_dict = None
+
         # calculation parameters
 
         # calculation results
@@ -178,6 +186,122 @@ class SpinHamiltonian(object):
         self.iprim = iprim
         self.Rlist = Rlist
 
+    def remove_sublattice(self, sublattice_name):
+        """
+        Remove all magnetic interactions associated with a specific sublattice.
+        This includes:
+        - Single-ion anisotropy (SIA) for atoms in the sublattice.
+        - Exchange interactions (J) where i or j belongs to the sublattice.
+        - Dzyaloshinskii-Moriya interactions (DMI) where i or j belongs to the sublattice.
+        - Anisotropic exchange where i or j belongs to the sublattice.
+
+        :param sublattice_name: The name of the sublattice (species symbol) to remove.
+        """
+        symbols = self.lattice.get_chemical_symbols()
+        sublattice_indices = [
+            i
+            for i, (sym, idx) in enumerate(zip(symbols, self.index_spin))
+            if sym == sublattice_name and idx >= 0
+        ]
+
+        if not sublattice_indices:
+            print(
+                f"Warning: No magnetic atoms found for sublattice '{sublattice_name}'."
+            )
+            return
+
+        sublattice_spin_indices = set(self.index_spin[i] for i in sublattice_indices)
+
+        # Mark atoms as non-magnetic
+        for i in sublattice_indices:
+            self.index_spin[i] = -1
+
+        if self.has_uniaxial_anisotropy:
+            if self.k1 is not None:
+                for idx in sublattice_spin_indices:
+                    self.k1[idx] = 0.0
+                if "UMCA" in self.hamiltonians:
+                    self.set_uniaxial_mca(self.k1, self.k1dir)
+
+        old_to_new_spin_index = {}
+        current_spin_index = 0
+
+        for iatom, ispin in enumerate(self.index_spin):
+            if ispin >= 0:
+                if ispin not in old_to_new_spin_index:
+                    old_to_new_spin_index[ispin] = current_spin_index
+                    current_spin_index += 1
+                self.index_spin[iatom] = old_to_new_spin_index[ispin]
+
+        def reindex_interaction(interaction_dict):
+            if interaction_dict is None:
+                return None
+            new_dict = {}
+            for key, val in interaction_dict.items():
+                i, j = key[0], key[1]
+                if i in old_to_new_spin_index and j in old_to_new_spin_index:
+                    new_i = old_to_new_spin_index[i]
+                    new_j = old_to_new_spin_index[j]
+                    if len(key) > 2:
+                        new_key = (new_i, new_j) + key[2:]
+                    else:
+                        new_key = (new_i, new_j)
+                    new_dict[new_key] = val
+            return new_dict
+
+        def filter_interaction(interaction_dict):
+            if interaction_dict is None:
+                return None
+            new_dict = {}
+            for key, val in interaction_dict.items():
+                i, j = key[0], key[1]
+                if (
+                    i not in sublattice_spin_indices
+                    and j not in sublattice_spin_indices
+                ):
+                    new_dict[key] = val
+            return new_dict
+
+        if self.has_exchange:
+            self.exchange_Jdict = filter_interaction(self.exchange_Jdict)
+            self.exchange_Jdict = reindex_interaction(self.exchange_Jdict)
+            self.set_exchange_ijR(self.exchange_Jdict)
+
+        if self.has_dmi:
+            self.dmi_ddict = filter_interaction(self.dmi_ddict)
+            self.dmi_ddict = reindex_interaction(self.dmi_ddict)
+            self.set_dmi_ijR(self.dmi_ddict)
+
+        if self.has_bilinear:
+            self.bilinear_dict = filter_interaction(self.bilinear_dict)
+            self.bilinear_dict = reindex_interaction(self.bilinear_dict)
+            self.set_bilinear_ijR(self.bilinear_dict)
+
+        if self.has_uniaxial_anisotropy:
+            if self.k1 is not None:
+                new_k1 = np.zeros(current_spin_index)
+                new_k1dir = np.zeros((current_spin_index, 3))
+                new_k1dir[:, 2] = 1.0
+
+                for old_idx, new_idx in old_to_new_spin_index.items():
+                    if old_idx < len(self.k1):
+                        new_k1[new_idx] = self.k1[old_idx]
+                        new_k1dir[new_idx] = self.k1dir[old_idx]
+
+                self.k1 = new_k1
+                self.k1dir = new_k1dir
+
+        if hasattr(self, "ms"):
+            new_ms = np.zeros(current_spin_index)
+            for old_idx, new_idx in old_to_new_spin_index.items():
+                if old_idx < len(self.ms):
+                    new_ms[new_idx] = self.ms[old_idx]
+            self.ms = new_ms
+            self.nspin = current_spin_index
+
+        if self.has_uniaxial_anisotropy and "UMCA" in self.hamiltonians:
+            self.set_uniaxial_mca(self.k1, self.k1dir)
+
     def set_lattice(self, atoms, index_spin):
         self.lattice = atoms
         self.index_spin = index_spin
@@ -303,6 +427,17 @@ class SpinHamiltonian(object):
         umcaterm = UniaxialMCATerm(k1, k1dir, ms=self.ms)
         self.hamiltonians["UMCA"] = umcaterm
 
+    def set_sia_tensor(self, sia_tensor_dict):
+        """
+        Add single ion anisotropy tensor term.
+        H = - sum_i S_i^T A_i S_i
+        where A_i is a 3x3 tensor for each atom i.
+        """
+        self.has_sia_tensor = True
+        self.sia_tensor_dict = sia_tensor_dict
+        siaterm = SIATensorTerm(sia_tensor_dict, ms=self.ms)
+        self.hamiltonians["SIATensor"] = siaterm
+
     def add_Hamiltonian_term(self, Hamiltonian_term, name=None):
         """
         add Hamiltonian term which is not pre_defined.
@@ -380,6 +515,13 @@ class SpinHamiltonian(object):
             sc_bilinear_dict = smaker.sc_ijR(self.bilinear_dict, n_basis=len(self.pos))
             sc_ham.set_bilinear_ijR(sc_bilinear_dict)
 
+        if self.has_sia_tensor:
+            sc_sia_tensor_dict = {}
+            for i, A in self.sia_tensor_dict.items():
+                sc_i = smaker.sc_trans_invariant([i])[0]
+                sc_sia_tensor_dict[sc_i] = A
+            sc_ham.set_sia_tensor(sc_sia_tensor_dict)
+
         return sc_ham
 
     def calc_total_HijR(self):
@@ -457,7 +599,7 @@ class SpinHamiltonian(object):
             allevals.append(evals)
             # Plot band structure
             nbands = evals.shape[1]
-            emin = np.min(evals[:, 0])
+            # emin = np.min(evals[:, 0])
             for i in range(nbands):
                 ax.plot(xs, (evals[:, i]) / 1.6e-22, color=color)
 
@@ -474,7 +616,6 @@ class SpinHamiltonian(object):
             "xlist": xlist,
             "knames": knames,
             "X_for_highsym_kpoints": Xs,
-            "knames": knames,
             "nbands": nbands,
             "nkpts": len(kptlist),
             "evals": allevals,
@@ -518,4 +659,6 @@ def read_spin_ham_from_file(fname):
         ham.set_dmi_ijR(parser.dmi)
     if parser.has_bilinear:
         ham.set_bilinear_ijR(parser.bilinear)
+    if parser.has_sia_tensor:
+        ham.set_sia_tensor(parser.sia_tensor)
     return ham