TB2J 0.9.6rc0__py3-none-any.whl → 0.9.7rc0__py3-none-any.whl

TB2J/MAE.py

@@ -35,12 +35,25 @@ def get_density_matrix(evals=None, evecs=None, kweights=None, nel=None, width=0.
 
 
 class MAE:
-    def __init__(self, model, kmesh, gamma=True, width=0.1, nel=None):
+    def __init__(
+        self,
+        model,
+        kmesh=None,
+        gamma=True,
+        kpts=None,
+        kweights=None,
+        width=0.1,
+        nel=None,
+    ):
         self.model = model
         if nel is not None:
             self.model.nel = nel
-        self.kpts = monkhorst_pack(kmesh, gamma_center=gamma)
-        self.kweights = np.ones(len(self.kpts), dtype=float) / len(self.kpts)
+        if kpts is None:
+            self.kpts = monkhorst_pack(kmesh, gamma_center=gamma)
+            self.kweights = np.ones(len(self.kpts), dtype=float) / len(self.kpts)
+        else:
+            self.kpts = kpts
+            self.kweights = kweights
         self.width = width
 
     def get_band_energy(self):
@@ -94,8 +107,27 @@ class MAE:
 
 
 class MAEGreen(MAE):
-    def __init__(self, model, kmesh, gamma=True, nel=None, width=0.1, **kwargs):
-        super().__init__(model, kmesh, gamma=gamma, nel=nel, width=width)
+    def __init__(
+        self,
+        model,
+        kmesh=None,
+        gamma=True,
+        kpts=None,
+        kweights=None,
+        nel=None,
+        width=0.1,
+        **kwargs,
+    ):
+        self.model = model
+        if nel is not None:
+            self.model.nel = nel
+        if kpts is None:
+            self.kpts = monkhorst_pack(kmesh, gamma_center=gamma)
+            self.kweights = np.ones(len(self.kpts), dtype=float) / len(self.kpts)
+        else:
+            self.kpts = kpts
+            self.kweights = kweights
+        self.width = width
         model.set_so_strength(0.0)
         evals, evecs = model.solve_all(self.kpts)
         occ = Occupations(
@@ -103,8 +135,9 @@ class MAEGreen(MAE):
         )
         # occ.occupy(evals)
         efermi = occ.efermi(evals)
+        print(f"{efermi=}")
         self.G = TBGreen(model, kmesh, efermi=efermi, gamma=gamma, **kwargs)
-        self.emin = -18
+        self.emin = -12
         self.emax = 0
         self.nz = 50
         self._prepare_elist()
@@ -143,7 +176,8 @@ class MAEGreen(MAE):
             for i, dHk in enumerate(Hsoc_k):
                 dHi = rotate_spinor_matrix(dHk, theta, phi)
                 GdH = G0K[i] @ dHi
-                dE += np.trace(GdH @ G0K[i].T.conj() @ dHi) * self.kweights[i]
+                # dE += np.trace(GdH @ G0K[i].T.conj() @ dHi) * self.kweights[i]
+                dE += np.trace(GdH @ GdH) * self.kweights[i]
             dE_ang.append(dE)
         return np.array(dE_ang)
 

TB2J/MAEGreen.py

@@ -0,0 +1,84 @@
+from pathlib import Path
+
+import numpy as np
+import tqdm
+
+# from TB2J.abacus.abacus_wrapper import AbacusSplitSOCParser
+from TB2J.exchange import ExchangeNCL
+
+# from HamiltonIO.model.rotate_spin import rotate_Matrix_from_z_to_axis, rotate_Matrix_from_z_to_sperical
+# from TB2J.abacus.abacus_wrapper import AbacusWrapper, AbacusParser
+from TB2J.mathutils.rotate_spin import (
+    rotate_spinor_matrix,
+)
+
+
+class MAEGreen(ExchangeNCL):
+    def __init__(self, angles=None, **kwargs):
+        super().__init__(**kwargs)
+        self.es = None
+        self.natoms = len(self.atoms)
+        if angles is None or angles == "axis":
+            self.set_angles_axis()
+        elif angles == "scan":
+            self.set_angles_scan()
+
+    def set_angles_axis(self):
+        """theta and phi are defined as the x, y, z, axis."""
+        self.thetas = [0, np.pi / 2, np.pi / 2, np.pi / 2]
+        self.phis = [0, 0, np.pi / 2, np.pi / 4]
+
+    def set_angles_scan(self, step=15):
+        self.thetas = []
+        self.phis = []
+        for i in range(0, 181, step):
+            for j in range(0, 181, step):
+                self.thetas.append(i * np.pi / 180)
+                self.phis.append(j * np.pi / 180)
+
+    def get_perturbed(self, e, thetas, phis):
+        self.tbmodel.set_so_strength(0.0)
+        G0K = self.G.get_Gk_all(e)
+        Hsoc_k = self.tbmodel.get_Hk_soc(self.G.kpts)
+        na = len(thetas)
+        dE_angle = np.zeros(na, dtype=complex)
+        dE_angle_atoms = np.zeros((na, self.natoms), dtype=complex)
+        for iangle, (theta, phi) in enumerate(zip(thetas, phis)):
+            for ik, dHk in enumerate(Hsoc_k):
+                dHi = rotate_spinor_matrix(dHk, theta, phi)
+                GdH = G0K[ik] @ dHi
+                # dE += np.trace(GdH @ G0K[i].T.conj() @ dHi) * self.kweights[i]
+                # diagonal of second order perturbation.
+                dG2diag = np.diag(GdH @ GdH)
+                # dG2diag = np.diag(GdH @G0K[i].T.conj() @ dHi)
+                dE_angle[iangle] += np.sum(dG2diag) * self.G.kweights[ik]
+                for iatom in range(self.natoms):
+                    dE_atom = np.sum(dG2diag[self.iorb(iatom)]) * self.G.kweights[ik]
+                    dE_angle_atoms[iangle, iatom] += dE_atom
+        return dE_angle, dE_angle_atoms
+
+    def get_band_energy_vs_angles(self, thetas, phis):
+        nangles = len(thetas)
+        self.es = np.zeros(nangles, dtype=float)
+        self.es_atoms = np.zeros((nangles, self.natoms), dtype=float)
+        for ie, e in enumerate(tqdm.tqdm(self.contour.path)):
+            dE_angle, dE_angle_atoms = self.get_perturbed(e, thetas, phis)
+            self.es -= np.imag(dE_angle * self.contour.weights[ie]) / np.pi
+            self.es_atoms -= np.imag(dE_angle_atoms * self.contour.weights[ie]) / np.pi
+
+    def output(self, output_path="TB2J_anisotropy"):
+        Path(output_path).mkdir(exist_ok=True)
+        fname = f"{output_path}/MAE.dat"
+        with open(fname, "w") as f:
+            f.write("# theta phi MAE, MAEatom1, atom2, ...\n")
+            for i, (theta, phi, e, es) in enumerate(
+                zip(self.thetas, self.phis, self.es, self.es_atoms)
+            ):
+                f.write(f"{theta:.5f} {phi:.5f} {e:.8f} ")
+                for ea in es:
+                    f.write(f"{ea:.8f} ")
+                f.write("\n")
+
+    def run(self, output_path="TB2J_anisotropy"):
+        self.get_band_energy_vs_angles(self.thetas, self.phis)
+        self.output()

TB2J/exchange.py

@@ -11,7 +11,7 @@ from TB2J.external import p_map
 from TB2J.green import TBGreen
 from TB2J.io_exchange import SpinIO
 from TB2J.orbmap import map_orbs_matrix
-from TB2J.pauli import pauli_block_all, pauli_block_sigma_norm, pauli_mat
+from TB2J.pauli import pauli_block_all, pauli_block_sigma_norm
 from TB2J.utils import (
     kmesh_to_R,
     simpson_nonuniform,
@@ -39,10 +39,7 @@ class Exchange(ExchangeParams):
         self._prepare_distance()
 
         # whether to calculate J and DMI with NJt method.
-        self.calc_NJt = True
         # self._prepare_NijR()
-        self.Ddict_NJT = None
-        self.Jdict_NJT = None
         self._is_collinear = True
         self.has_elistc = False
         self._clean_tbmodels()
@@ -60,8 +57,9 @@ class Exchange(ExchangeParams):
         pass
 
     def _clean_tbmodels(self):
-        del self.tbmodel
-        del self.G.tbmodel
+        # del self.tbmodel
+        # del self.G.tbmodel
+        pass
 
     def _prepare_kmesh(self, kmesh):
         for k in kmesh:
@@ -262,9 +260,11 @@ class ExchangeNCL(Exchange):
         """
         self.tbmodel = tbmodels
         self.backend_name = self.tbmodel.name
+        print(self.kmesh)
         self.G = TBGreen(
             tbmodel=self.tbmodel,
             kmesh=self.kmesh,
+            gamma=True,
             efermi=self.efermi,
             use_cache=self._use_cache,
             nproc=self.nproc,
@@ -551,53 +551,6 @@ class ExchangeNCL(Exchange):
         self.rho_dict = rho
         return self.rho_dict
 
-    def calculate_DMI_NJT(self):
-        """
-        calculate exchange and DMI with the
-        This did not work and should be removed.
-        """
-        Ddict_NJT = {}
-        Jdict_NJT = {}
-        for R in self.short_Rlist:
-            N = self.N[tuple(-np.array(R))]  # density matrix
-            t = self.tbmodel.get_hamR(R)  # hopping parameter
-            for iatom in self.ind_mag_atoms:
-                orbi = self.iorb(iatom)
-                ni = len(orbi)
-                for jatom in self.ind_mag_atoms:
-                    orbj = self.iorb(jatom)
-                    nj = len(orbj)
-                    Nji = N[np.ix_(orbj, orbi)]
-                    tij = t[np.ix_(orbi, orbj)]
-                    D = np.zeros(3, dtype=float)
-                    J = np.zeros(3, dtype=float)
-                    for dim in range(3):
-                        # S_i = pauli_mat(ni, dim +
-                        #                1)  #*self.rho[np.ix_(orbi, orbi)]
-                        # S_j = pauli_mat(nj, dim +
-                        #                1)  #*self.rho[np.ix_(orbj, orbj)]
-                        # TODO: Note that rho is complex, not the imaginary part
-                        S_i = pauli_mat(ni, dim + 1) * self.rho[np.ix_(orbi, orbi)]
-                        S_j = pauli_mat(nj, dim + 1) * self.rho[np.ix_(orbj, orbj)]
-
-                        # [S, t]+  = Si tij + tij Sj, where
-                        # Si and Sj are the spin operator
-                        # Here we do not have L operator, so J-> S
-                        Jt = np.matmul(S_i, tij) + np.matmul(tij, S_j)
-
-                        Jtminus = np.matmul(S_i, tij) - np.matmul(tij, S_j)
-                        # D = -1/2 Tr Nji [J, tij]
-                        # Trace over spin and orb
-                        D[dim] = -0.5 * np.imag(np.trace(np.matmul(Nji, Jt)))
-                        J[dim] = -0.5 * np.imag(np.trace(np.matmul(Nji, Jtminus)))
-                    ispin = self.ispin(iatom)
-                    jspin = self.ispin(jatom)
-                    Ddict_NJT[(R, ispin, jspin)] = D
-                    Jdict_NJT[(R, ispin, jspin)] = J
-        self.Jdict_NJT = Jdict_NJT
-        self.Ddict_NJT = Ddict_NJT
-        return Ddict_NJT
-
     def integrate(self, AijRs, AijRs_orb=None, method="simpson"):
         """
         AijRs: a list of AijR,
@@ -620,37 +573,14 @@ class ExchangeNCL(Exchange):
 
     def get_quantities_per_e(self, e):
         Gk_all = self.G.get_Gk_all(e)
-        mae = self.get_mae_kspace(Gk_all)
+        # mae = self.get_mae_kspace(Gk_all)
+        mae = None
         # TODO: get the MAE from Gk_all
         GR = self.G.get_GR(self.short_Rlist, energy=e, get_rho=False, Gk_all=Gk_all)
         # TODO: define the quantities for one energy.
         AijR, AijR_orb = self.get_all_A(GR)
         return dict(AijR=AijR, AijR_orb=AijR_orb, mae=mae)
 
-    def get_mae_kspace(self, Gk_all):
-        """
-        get the MAE from Gk_all
-        TODO: This is only a place holder.
-        """
-        return None
-
-    #    mae_e = np.zeros(len(self.mae_angles), dtype=complex)
-    #    # rotate the Hso_k to angles
-    #    for ik, k in enumerate(self.G.kpoints):
-    #        Hso_k = self.model.get_Hso_k(k)
-    #        Gk = Gk_all[ik]
-    #        for i_angle, angle in enumerate(self.mae_angles):
-    #            # TODO: implementa rotate_H
-    #            Hso_k_rot = rotate_H(Hso_k, angle)
-    #            mae_e[i_angle] = Gk @ Hso_k @ Gk @ Hso_k
-    #    return mae_e
-
-    def get_mae_rspace(self, GR):
-        """
-        get the MAE from GR
-        """
-        raise NotImplementedError("Not yet implemented.")
-
     def save_AijR(self, AijRs, fname):
         result = dict(path=self.contour.path, AijRs=AijRs)
         with open(fname, "wb") as myfile:
@@ -739,8 +669,6 @@ class ExchangeNCL(Exchange):
             Jani_dict=self.Jani,
             DMI_orb=self.DMI_orb,
             Jani_orb=self.Jani_orb,
-            NJT_Jdict=self.Jdict_NJT,
-            NJT_ddict=self.Ddict_NJT,
             biquadratic_Jdict=self.B,
             debug_dict=self.debug_dict,
             description=self.description,
@@ -779,8 +707,6 @@ class ExchangeCL(ExchangeNCL):
             distance_dict=self.distance_dict,
             exchange_Jdict=self.exchange_Jdict,
             dmi_ddict=None,
-            NJT_Jdict=None,
-            NJT_ddict=None,
             biquadratic_Jdict=self.B,
             description=self.description,
         )

TB2J/green.py

@@ -166,7 +166,7 @@ class TBGreen:
             print("Calculating Fermi energy from eigenvalues")
             print(f"Number of electrons: {self.tbmodel.nel} ")
             occ = Occupations(
-                nel=self.tbmodel.nel, width=0.05, wk=self.kweights, nspin=2
+                nel=self.tbmodel.nel, width=0.1, wk=self.kweights, nspin=2
             )
             self.efermi = occ.efermi(copy.deepcopy(self.evals))
             print(f"Fermi energy found: {self.efermi}")

TB2J/interfaces/siesta_interface.py

@@ -4,6 +4,7 @@ import numpy as np
 
 from TB2J.exchange import ExchangeNCL
 from TB2J.exchangeCL2 import ExchangeCL2
+from TB2J.MAEGreen import MAEGreen
 
 try:
     from HamiltonIO.siesta import SislParser
@@ -12,28 +13,70 @@ except ImportError:
         "Cannot import SislWrapper from HamiltonIO.siesta. Please install HamiltonIO first."
     )
 
-np.seterr(all="raise", under="ignore")
 
+def siesta_anisotropy(**kwargs):
+    pass
 
-def gen_exchange_siesta(
-    fdf_fname,
-    read_H_soc=False,
-    magnetic_elements=[],
-    include_orbs=None,
-    kmesh=[5, 5, 5],
-    emin=-12.0,
-    emax=0.0,
-    nz=100,
-    exclude_orbs=[],
-    Rcut=None,
-    ne=None,
-    nproc=1,
-    use_cache=False,
-    output_path="TB2J_results",
-    orb_decomposition=False,
-    orth=False,
-    description="",
-):
+
+def gen_exchange_siesta(fdf_fname, read_H_soc=False, **kwargs):
+    """
+    parameters:
+        fdf_fname: str
+            The fdf file for the calculation.
+        read_H_soc: bool
+            Whether to read the SOC Hamiltonian. Default is False.
+
+    parameters in **kwargs:
+        magnetic_elements: list of str
+            The magnetic elements to calculate the exchange. e.g. ["Fe", "Co", "Ni"]
+        include_orbs: dict
+            The included orbitals for each magnetic element. e.g. {"Fe": ["d"]}. Default is None.
+        kmesh: list of int
+            The k-point mesh for the calculation. e.g. [5, 5, 5]. Default is [5, 5, 5].
+        emin: float
+            The minimum energy for the calculation. Default is -12.0.
+        emax: float
+            The maximum energy for the calculation. Default is 0.0.
+        nz: int
+            The number of points for the energy mesh. Default is 100.
+        exclude_orbs: list of str
+            The excluded orbitals for the calculation. Default is [].
+        Rcut: float
+            The cutoff radius for the exchange calculation in angstrom. Default is None.
+        ne: int
+            The number of electrons for the calculation. Default is None.
+        nproc: int
+            The number of processors for the calculation. Default is 1.
+        use_cache: bool
+            Whether to use the cache for the calculation. Default is False.
+        output_path: str
+            The output path for the calculation. Default is "TB2J_results".
+        orb_decomposition: bool
+            Whether to calculate the orbital decomposition. Default is False.
+        orth: bool
+            Whether to orthogonalize the orbitals. Default is False.
+        description: str
+            The description for the calculation. Default is "".
+    """
+
+    exargs = dict(
+        magnetic_elements=[],
+        include_orbs=None,
+        kmesh=[5, 5, 5],
+        emin=-12.0,
+        emax=0.0,
+        nz=100,
+        exclude_orbs=[],
+        Rcut=None,
+        ne=None,
+        nproc=1,
+        use_cache=False,
+        output_path="TB2J_results",
+        orb_decomposition=False,
+        orth=False,
+        description="",
+    )
+    exargs.update(kwargs)
     try:
         import sisl
     except ImportError:
@@ -46,7 +89,8 @@ def gen_exchange_siesta(
             f"sisl version is {sisl.__version__}, but should be larger than 0.10.0."
         )
 
-    include_orbs = {}
+    magnetic_elements = exargs.pop("magnetic_elements")
+    include_orbs = exargs.pop("include_orbs")
     if isinstance(magnetic_elements, str):
         magnetic_elements = [magnetic_elements]
     for element in magnetic_elements:
@@ -57,13 +101,10 @@ def gen_exchange_siesta(
         else:
             include_orbs[element] = None
     magnetic_elements = list(include_orbs.keys())
+    output_path = exargs.pop("output_path")
 
-    # fdf = sisl.get_sile(fdf_fname)
-    # geom = fdf.read_geometry()
-    # H = fdf.read_hamiltonian()
-    # geom = H.geometry
     parser = SislParser(
-        fdf_fname=fdf_fname, ispin=None, read_H_soc=read_H_soc, orth=orth
+        fdf_fname=fdf_fname, ispin=None, read_H_soc=read_H_soc, orth=exargs["orth"]
     )
     if parser.spin.is_colinear:
         print("Reading Siesta hamiltonian: colinear spin.")
@@ -83,17 +124,7 @@ def gen_exchange_siesta(
             efermi=0.0,
             magnetic_elements=magnetic_elements,
             include_orbs=include_orbs,
-            kmesh=kmesh,
-            emin=emin,
-            emax=emax,
-            nz=nz,
-            exclude_orbs=exclude_orbs,
-            Rcut=Rcut,
-            ne=ne,
-            nproc=nproc,
-            use_cache=use_cache,
-            output_path=output_path,
-            description=description,
+            **exargs,
         )
         exchange.run(path=output_path)
         print("\n")
@@ -111,28 +142,17 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
  e.g. if the spins are along z, the xz, yz, zz, zx, zy components and the z component of DMI.
  If you need these component, try to do three calculations with spin along x, y, z,  or use structure with z rotated to x, y and z. And then use TB2J_merge.py to get the full set of parameters.
 \n"""
+        exargs["description"] = description
         if not model.split_soc:
             exchange = ExchangeNCL(
                 tbmodels=model,
                 atoms=model.atoms,
                 basis=basis,
                 efermi=0.0,
-                # FIXME:
-                # efermi=None,
                 magnetic_elements=magnetic_elements,
                 include_orbs=include_orbs,
-                kmesh=kmesh,
-                emin=emin,
-                emax=emax,
-                nz=nz,
-                exclude_orbs=exclude_orbs,
-                Rcut=Rcut,
-                ne=ne,
-                nproc=nproc,
-                use_cache=use_cache,
-                description=description,
                 output_path=output_path,
-                orb_decomposition=orb_decomposition,
+                **exargs,
             )
             exchange.run(path=output_path)
             print("\n")
@@ -140,6 +160,25 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
                 f"All calculation finished. The results are in {output_path} directory."
             )
         else:
+            print("Starting to calculate MAE.")
+            model.set_so_strength(0.0)
+            MAE = MAEGreen(
+                tbmodels=model,
+                atoms=model.atoms,
+                basis=basis,
+                efermi=None,
+                magnetic_elements=magnetic_elements,
+                include_orbs=include_orbs,
+                **exargs,
+            )
+            # thetas = [0, np.pi / 2, np.pi, 3 * np.pi / 2]
+            # phis = [0, 0, 0, 0]
+            # MAE.set_angles(thetas=thetas, phis=phis)
+            MAE.run(output_path=output_path)
+            print(
+                f"MAE calculation finished. The results are in {output_path} directory."
+            )
+
             angle = {"x": (np.pi / 2, 0), "y": (np.pi / 2, np.pi / 2), "z": (0, 0)}
             for key, val in angle.items():
                 # model = parser.get_model()
@@ -154,18 +193,7 @@ Warning: The DMI component parallel to the spin orientation, the Jani which has
                     efermi=None,  # set to None, compute from efermi.
                     magnetic_elements=magnetic_elements,
                     include_orbs=include_orbs,
-                    kmesh=kmesh,
-                    emin=emin,
-                    emax=emax,
-                    nz=nz,
-                    exclude_orbs=exclude_orbs,
-                    Rcut=Rcut,
-                    ne=ne,
-                    nproc=nproc,
-                    use_cache=use_cache,
-                    description=description,
-                    output_path=output_path_full,
-                    orb_decomposition=orb_decomposition,
+                    **exargs,
                 )
                 exchange.run(path=output_path_full)
                 print("\n")

{TB2J-0.9.6rc0.dist-info → TB2J-0.9.7rc0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.6rc0
+Version: 0.9.7rc0
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com

{TB2J-0.9.6rc0.dist-info → TB2J-0.9.7rc0.dist-info}/RECORD

@@ -1,6 +1,7 @@
 TB2J/Jdownfolder.py,sha256=Rmg6KfQ-Lkhei5daTJ2POzr0XL-R1WM-rzUnDcfoDhc,9595
 TB2J/Jtensor.py,sha256=t6OsqrSlYW6Im4H7ykVAW8Al_pFXN4C5yj2UEsV6r7g,3181
-TB2J/MAE.py,sha256=ugyQ2fwp1c8I8LYjCkoMjHZ9KEscSxmA52VkU-ESj2c,10279
+TB2J/MAE.py,sha256=9VwwLpUALaaVwn4LTnhSISJMT7MDym247sSKT5Rum0o,10989
+TB2J/MAEGreen.py,sha256=SkDct7cD5hDAAYW9Y3oYQZVt1AyLA53xDqLL1mT5Nq0,3461
 TB2J/Oiju.py,sha256=cNGv8N5uH_swGq7cnAt2OyiDfqtjLlLrwseGu0E4iaM,3383
 TB2J/Oiju_epc.py,sha256=oytM3NYW7nWmklrGgNlqwIpI_JYv_hb7ZnR4o9nYNog,6809
 TB2J/__init__.py,sha256=hcEWkag_UvLm1ZSbjsgcTWkGVlR3Bwmzg1QYAwsvf-g,24
@@ -10,13 +11,13 @@ TB2J/citation.py,sha256=gcQeyJZaT1Qrtsl8Y3s4neOH3-vvgmIcCvXeV2o3vj0,2891
 TB2J/contour.py,sha256=4wFZSPV81WwuUrvn1MENMnP-cW5ICDy8azOdTO8HJdw,2877
 TB2J/density_matrix.py,sha256=D5k8Oe21OCiLVORNYbo4TZOFG0slrQSbj91kJ3TMFjs,1514
 TB2J/epc.py,sha256=zLbtqZJhDr8DnnGN6YENcXwrMb3Qxu6KB08mLy9Pw20,3474
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 TB2J/exchangeCL2.py,sha256=vJgVBpvtTE2K7Xf7hGQNc3C87VvVXTa689Qd5827ItE,11165
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 TB2J/exchange_pert.py,sha256=jmFMtQbYa_uczM4VAeS6TijkIHRFIqEzZJswzE9Wfuo,8523
 TB2J/exchange_qspace.py,sha256=ZL68qBGFUaQ9BsSPsJaaoWOr9RssPiqX34R_9I3nk_8,8436
 TB2J/gpaw_wrapper.py,sha256=aJ--9Dtyq7jOP1Hkh-Sh1nWcfXm6zKcljOCO0DNCAr0,6890
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 TB2J/greentest.py,sha256=2ISSfhor9ecSEOi_E6b4Cv26wEIQlwlzca0ru8z44_E,1603
 TB2J/io_merge.py,sha256=E1_GfAB2HGpW-ipaO2lqU9SvaslwkiLxssn4DqJpMT8,6899
 TB2J/kpoints.py,sha256=6XK2KqTncidEq3o9GuO6VEZRPNTRtWeXg9QfcV-9smI,532
@@ -39,7 +40,7 @@ TB2J/interfaces/__init__.py,sha256=4tiLoXQ73Nlyi9L4j8jJXOYzXluVNPxQZkwfkQZEGHg,3
 TB2J/interfaces/gpaw_interface.py,sha256=GCDlJ-hRWfChvWwsgBDYSmVqO4sH9HAuGZTV9GqgN6c,1504
 TB2J/interfaces/lawaf_interface.py,sha256=PieLnmppdafOYsgeHznqOou1g9L1sam5jOm3KaObdqo,4408
 TB2J/interfaces/manager.py,sha256=PQMLEfMCT5GnDWSl2nI4JOgRPm_fysyR-6Y6l97xWcw,860
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 TB2J/interfaces/wannier90_interface.py,sha256=qzRgXUBb7t1Aiegrl_RV51BB8csdtVM0EP0Z4pjmTcs,4467
 TB2J/interfaces/abacus/__init__.py,sha256=leas71oCvM_HxrF4gnO5A_VKcJmDAgsI1BUctLU3OBw,177
 TB2J/interfaces/abacus/abacus_api.py,sha256=lNV4LNkLcKw7Zux4MQYM9wnh3eFTlcSqbf4Pb7pqhrk,7243
@@ -75,19 +76,19 @@ TB2J/spinham/supercell.py,sha256=y17uUC6r3gQb278FhxIW4CABihfLTvKFj6flyXrCPR8,122
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