TB2J 0.9.12.18__py3-none-any.whl → 0.9.12.23__py3-none-any.whl

TB2J/MAE.py

@@ -136,7 +136,14 @@ class MAEGreen(MAE):
         # occ.occupy(evals)
         efermi = occ.efermi(evals)
         print(f"{efermi=}")
-        self.G = TBGreen(model, kmesh, efermi=efermi, gamma=gamma, **kwargs)
+        self.G = TBGreen(
+            model,
+            kmesh,
+            efermi=efermi,
+            gamma=gamma,
+            smearing_width=self.width,
+            **kwargs,
+        )
         self.emin = -52
         self.emax = 0
         self.nz = 100

TB2J/MAEGreen.py

@@ -374,7 +374,6 @@ def abacus_get_MAE(
     phis,
     gamma=True,
     output_path="TB2J_anisotropy",
-    magnetic_elements=None,
     nel=None,
     width=0.1,
     with_eigen=False,
@@ -395,7 +394,6 @@ def abacus_get_MAE(
         efermi=None,
         basis=model.basis,
         angles=[thetas, phis],
-        magnetic_elements=magnetic_elements,
         **kwargs,
     )
     mae.run(output_path=output_path, with_eigen=with_eigen)

TB2J/exchange.py

@@ -3,6 +3,7 @@ import pickle
 from collections import defaultdict
 from itertools import product
 
+import ase.units
 import numpy as np
 from tqdm import tqdm
 
@@ -28,8 +29,8 @@ class Exchange(ExchangeParams):
         self._prepare_Rlist()
         self.set_tbmodels(tbmodels)
         self._adjust_emin()
-        # self._prepare_elist(method="CFR")
-        self._prepare_elist(method="legendre")
+        self._prepare_elist(method="CFR")
+        # self._prepare_elist(method="legendre")
         self._prepare_basis()
         self._prepare_orb_dict()
         self._prepare_distance()
@@ -74,12 +75,14 @@ class Exchange(ExchangeParams):
         for k in kmesh:
             self.kmesh = list(map(lambda x: x // 2 * 2 + 1, kmesh))
 
-    def _prepare_elist(self, method="CFR"):
+    def _prepare_elist(self, method=None):
         """
         prepare list of energy for integration.
         The path has three segments:
          emin --1-> emin + 1j*height --2-> emax+1j*height --3-> emax
         """
+        if method is None:
+            method = "CFR"
         # if method.lower() == "rectangle":
         #    self.contour.build_path_rectangle(
         #        height=self.height, nz1=self.nz1, nz2=self.nz2, nz3=self.nz3
@@ -91,7 +94,10 @@ class Exchange(ExchangeParams):
             self.contour = Contour(self.emin, self.emax)
             self.contour.build_path_legendre(npoints=self.nz, endpoint=True)
         elif method.lower() == "cfr":
-            self.contour = CFR(nz=self.nz, T=600)
+            # Convert smearing from eV to temperature (K) for CFR
+            # smearing = kB * T => T = smearing / kB
+            T_kelvin = self.smearing / ase.units.kB
+            self.contour = CFR(nz=self.nz, T=T_kelvin)
         else:
             raise ValueError(f"The path cannot be of type {method}.")
 
@@ -359,6 +365,7 @@ class ExchangeNCL(Exchange):
             use_cache=self._use_cache,
             nproc=self.nproc,
             initial_emin=self.emin,
+            smearing_width=self.smearing,
         )
         if self.efermi is None:
             self.efermi = self.G.efermi

TB2J/exchangeCL2.py

@@ -29,6 +29,7 @@ class ExchangeCL2(ExchangeCL):
             efermi=self.efermi,
             use_cache=self._use_cache,
             nproc=self.nproc,
+            smearing_width=self.smearing,
         )
         self.Gdn = TBGreen(
             tbmodel=self.tbmodel_dn,
@@ -36,6 +37,7 @@ class ExchangeCL2(ExchangeCL):
             efermi=self.efermi,
             use_cache=self._use_cache,
             nproc=self.nproc,
+            smearing_width=self.smearing,
         )
         if self.write_density_matrix:
             self.Gup.write_rho_R(

TB2J/exchange_params.py

@@ -1,6 +1,7 @@
 import argparse
 from dataclasses import dataclass
 
+import ase.units
 import yaml
 
 __all__ = ["ExchangeParams", "add_exchange_args_to_parser", "parser_argument_to_dict"]
@@ -13,6 +14,7 @@ class ExchangeParams:
     """
 
     efermi: float
+    smearing: float = 600.0 * ase.units.kB
     basis = []
     magnetic_elements = []
     index_magnetic_atoms = None
@@ -43,6 +45,7 @@ class ExchangeParams:
     def __init__(
         self,
         efermi=-10.0,
+        smearing=600.0 * ase.units.kB,
         basis=None,
         magnetic_elements=None,
         include_orbs=None,
@@ -66,6 +69,7 @@ class ExchangeParams:
         debug_options=None,
     ):
         self.efermi = efermi
+        self.smearing = smearing
         self.basis = basis
         # self.magnetic_elements = magnetic_elements
         # self.include_orbs = include_orbs
@@ -157,6 +161,12 @@ def add_exchange_args_to_parser(parser: argparse.ArgumentParser):
         type=float,
     )
     parser.add_argument("--efermi", help="Fermi energy in eV", default=None, type=float)
+    parser.add_argument(
+        "--smearing",
+        help="Fermi smearing width for density computation and CFR. Units: K (default) or eV. Example: '600K', '0.2eV'. Default: 600K.",
+        default="600K",
+        type=str,
+    )
     parser.add_argument(
         "--ne",
         help="number of electrons in the unit cell. If not given, TB2J will use the fermi energy to compute it.",
@@ -279,8 +289,22 @@ def parser_argument_to_dict(args) -> dict:
         ind_mag_atoms = [int(i) - 1 for i in ind_mag_atoms]
     else:
         ind_mag_atoms = None
+
+    smearing_str = args.smearing
+    if smearing_str is None:
+        smearing = 600.0 * ase.units.kB
+    else:
+        s = smearing_str.strip().lower()
+        if s.endswith("ev"):
+            smearing = float(s[:-2])
+        elif s.endswith("k"):
+            smearing = float(s[:-1]) * ase.units.kB
+        else:
+            smearing = float(s) * ase.units.kB
+
     return {
         "efermi": args.efermi,
+        "smearing": smearing,
         "magnetic_elements": args.elements,
         "kmesh": args.kmesh,
         "emin": args.emin,

TB2J/green.py

@@ -93,6 +93,7 @@ class TBGreen:
         cache_path=None,
         nproc=1,
         initial_emin=-25,
+        smearing_width=0.01,
     ):
         """
         :param tbmodel: A tight binding model
@@ -130,6 +131,7 @@ class TBGreen:
         self.nbasis = tbmodel.nbasis
         self.k_sym = k_sym
         self.nproc = nproc
+        self.fermi_width = float(smearing_width)
         self._prepare_eigen()
 
     def prepare_kpts(
@@ -344,14 +346,24 @@ class TBGreen:
                 evecs_k = self.get_evecs(ik)
                 # chekc if any of the evecs element is nan
                 rho += (
-                    (evecs_k * fermi(self.evals[ik], self.efermi, nspin=2))
+                    (
+                        evecs_k
+                        * fermi(
+                            self.evals[ik], self.efermi, width=self.fermi_width, nspin=2
+                        )
+                    )
                     @ evecs_k.T.conj()
                     * self.kweights[ik]
                 )
         else:
             for ik, _ in enumerate(self.kpts):
                 rho += (
-                    (self.get_evecs(ik) * fermi(self.evals[ik], self.efermi, nspin=2))
+                    (
+                        self.get_evecs(ik)
+                        * fermi(
+                            self.evals[ik], self.efermi, width=self.fermi_width, nspin=2
+                        )
+                    )
                     @ self.get_evecs(ik).T.conj()
                     @ self.get_Sk(ik)
                     * self.kweights[ik]
@@ -367,7 +379,7 @@ class TBGreen:
             rhok = np.einsum(
                 "ib,b, bj-> ij",
                 evec,
-                fermi(self.evals[ik], self.efermi, nspin=2),
+                fermi(self.evals[ik], self.efermi, width=self.fermi_width, nspin=2),
                 evec.conj().T,
             )
             for iR, R in enumerate(Rlist):

TB2J/interfaces/abacus/gen_exchange_abacus.py

@@ -91,11 +91,12 @@ data directory: {outpath}
             Rcut=Rcut,
             nproc=nproc,
             use_cache=use_cache,
+            output_path=output_path,
             orb_decomposition=orb_decomposition,
             index_magnetic_atoms=index_magnetic_atoms,
             description=description,
         )
-        exchange.run()
+        exchange.run(path=output_path)
         print("\n")
         print("All calculation finsihed. The results are in TB2J_results directory.")
 

TB2J/io_exchange/__init__.py

@@ -1,3 +1,21 @@
+from .edit import (
+    load,
+    save,
+    set_anisotropy,
+    symmetrize_exchange,
+    toggle_DMI,
+    toggle_exchange,
+    toggle_Jani,
+)
 from .io_exchange import SpinIO
 
-__all__ = ["SpinIO"]
+__all__ = [
+    "SpinIO",
+    "load",
+    "save",
+    "set_anisotropy",
+    "toggle_DMI",
+    "toggle_Jani",
+    "toggle_exchange",
+    "symmetrize_exchange",
+]