TB2J 0.9.0.1__py3-none-any.whl → 0.9.0.3__py3-none-any.whl

TB2J/abacus/occupations.py

@@ -0,0 +1,278 @@
+"""
+This file is stolen from the hotbit programm, with some modification.
+"""
+
+import numpy as np
+from scipy.optimize import brentq
+import sys
+
+from ase.dft.dos import DOS
+from scipy import integrate
+
+# import numba
+
+# from numba import float64, int32
+
+MAX_EXP_ARGUMENT = np.log(sys.float_info.max)
+
+# @numba.vectorize(nopython=True)
+# def myfermi(e, mu, width, nspin):
+#    x = (e - mu) / width
+#    if x < -10:
+#        ret = 2.0 / nspin
+#    elif x > 10:
+#        ret = 0.0
+#    else:
+#        ret = 2.0 / nspin / (math.exp(x) + 1)
+#    return ret
+
+
+def myfermi(e, mu, width, nspin):
+    x = (e - mu) / width
+    return np.where(x < 10, 2.0 / (nspin * (np.exp(x) + 1.0)), 0.0)
+
+
+class Occupations(object):
+    def __init__(self, nel, width, wk, nspin=1):
+        """
+        Initialize parameters for occupations.
+        :param nel: Number of electrons
+        :param width: Fermi-broadening
+        :param wk: k-point weights. eg. If only gamma, [1.0]
+        :param nspin(optional): number of spin, if spin=1 multiplicity=2 else, multiplicity=1.
+        """
+        self.nel = nel
+        self.width = width
+        self.wk = wk
+        self.nk = len(wk)
+        self.nspin = nspin
+
+    def get_mu(self):
+        """Return the Fermi-level (or chemical potential)."""
+        return self.mu
+
+    def fermi(self, mu):
+        """
+        Occupy states with given chemical potential.
+        Occupations are 0...2; without k-point weights
+        """
+        return myfermi(self.e, mu, self.width, self.nspin)
+
+    def root_function(self, mu):
+        """This function is exactly zero when mu is right."""
+        f = self.fermi(mu)
+        return np.einsum("i, ij->", self.wk, f) - self.nel
+
+    def occupy(self, e, xtol=1e-11):
+        """
+        Calculate occupation numbers with given Fermi-broadening.
+
+        @param e: e[ind_k,ind_orb] energy of k-point, state a
+            Note added by hexu:  With spin=2,e[k,a,sigma], it also work. only the *2 should be removed.
+        @param wk: wk[:] weights for k-points
+        @param width: The Fermi-broadening
+
+        Returns: fermi[ind_k, ind_orb]
+        """
+        self.e = e
+        eflat = e.flatten()
+        ind = np.argsort(eflat)
+        e_sorted = eflat[ind]
+        if self.nspin == 1:
+            m = 2
+        elif self.nspin == 2:
+            m = 1
+        n_sorted = (self.wk[:, None, None] * np.ones_like(e) * m).flatten()[ind]
+
+        sum = n_sorted.cumsum()
+        if self.nel < sum[0]:
+            ifermi = 0
+        elif self.nel > sum[-1]:
+            raise ("number of electrons larger than number of orbital*spin")
+        else:
+            ifermi = np.searchsorted(sum, self.nel)
+        try:
+            if ifermi == 0:
+                elo = e_sorted[0]
+            else:
+                elo = e_sorted[ifermi - 1]
+            if ifermi == len(e_sorted) - 1:
+                ehi = e_sorted[-1]
+            else:
+                ehi = e_sorted[ifermi + 1]
+            guess = e_sorted[ifermi]
+            dmu = np.max((self.width, guess - elo, ehi - guess))
+            mu = brentq(self.root_function, guess - dmu, guess + dmu, xtol=xtol)
+            # mu = brent(
+            #    self.root_function,
+            #    brack=(guess - elo, guess, guess + dmu),
+            #    tol=xtol)
+        except Exception as E:
+            # probably a bad guess
+            print("Error in finding Fermi level: ", E)
+            dmu = self.width
+            if self.nel < 1e-3:
+                mu = min(e_sorted) - dmu * 20
+            elif self.nel - sum[-1] > -1e-3:
+                mu = max(e_sorted) + dmu * 20
+            else:
+                # mu = brent(
+                #         self.root_function,
+                #         brack=(e_sorted[0] - dmu * 10,
+                #                guess,
+                #                e_sorted[-1] + dmu * 10),
+                #         tol=xtol)
+                mu = brentq(
+                    self.root_function,
+                    e_sorted[0] - dmu * 20,
+                    e_sorted[-1] + dmu * 20,
+                    xtol=xtol,
+                )
+
+        if np.abs(self.root_function(mu)) > xtol * 1e4:
+            # raise RuntimeError(
+            #    'Fermi level could not be assigned reliably. Has the system fragmented?'
+            # )
+            print(
+                "Fermi level could not be assigned reliably. Has the system fragmented?"
+            )
+
+        f = self.fermi(mu)
+        # rho=(self.eigenvecs*f).dot(self.eigenvecs.transpose())
+
+        self.mu, self.f = mu, f
+        return f
+
+    def plot(self):
+        import pylab as pl
+
+        for ik in range(self.nk):
+            pl.plot(self.e[ik, :], self.f[ik, :])
+            pl.scatter(self.e[ik, :], self.f[ik, :])
+        pl.title("occupations")
+        pl.xlabel("energy (Ha)")
+        pl.ylabel("occupation")
+        pl.show()
+
+
+class GaussOccupations(Occupations):
+    def get_mu(self):
+        return self.mu
+
+    def delta(self, energy):
+        """Return a delta-function centered at 'energy'."""
+        x = -(((self.e - energy) / self.width) ** 2)
+        return np.exp(x) / (np.sqrt(np.pi) * self.width)
+
+    def get_dos(self, npts=500):
+        eflat = self.e.flatten()
+        ind = np.argsort(eflat)
+        ##e_sorted = eflat[ind]
+        if self.nspin == 1:
+            m = 2
+        elif self.nspin == 2:
+            m = 1
+        # n_sorted = (self.wk * np.ones_like(self.e) * m).flatten()[ind]
+        dos = np.zeros(npts)
+        for w, e_n in zip(self.w_k, self.e_skn[0]):
+            for e in e_n:
+                dos += w * self.delta(e)
+
+    def root_function(self, mu):
+        pass
+
+    # @profile
+    def occupy(self, e, xtol=1e-8, guess=0.0):
+        self.e = e
+        dos = myDOS(kweights=self.wk, eigenvalues=e, width=self.width, npts=501)
+        edos = dos.get_energies()
+        d = dos.get_dos()
+        idos = integrate.cumtrapz(d, edos, initial=0) - self.nel
+        # f_idos = interpolate.interp1d(edos, idos)
+        # ret = optimize.fmin(f_idos, x0=edos[400], xtol=xtol, disp=True)
+        ifermi = np.searchsorted(idos, 0.0)
+        # self.mu = ret[0]
+        self.mu = edos[ifermi]
+        self.f = self.fermi(self.mu)
+        return self.f
+
+
+class myDOS(DOS):
+    def __init__(
+        self, kweights, eigenvalues, nspin=1, width=0.1, window=None, npts=1001
+    ):
+        """Electronic Density Of States object.
+
+        calc: calculator object
+            Any ASE compliant calculator object.
+        width: float
+            Width of guassian smearing.  Use width=0.0 for linear tetrahedron
+            interpolation.
+        window: tuple of two float
+            Use ``window=(emin, emax)``.  If not specified, a window
+            big enough to hold all the eigenvalues will be used.
+        npts: int
+            Number of points.
+
+        """
+        self.npts = npts
+        self.width = width
+        # self.w_k = calc.get_k_point_weights()
+        self.w_k = kweights
+        self.nspins = nspin
+        # self.e_skn = np.array([[calc.get_eigenvalues(kpt=k, spin=s)
+        #                        for k in range(len(self.w_k))]
+        #                       for s in range(self.nspins)])
+        # self.e_skn -= calc.get_fermi_level()
+        self.e_skn = np.array([eigenvalues.T])  # eigenvalues: iband, ikpt
+
+        if window is None:
+            emin = None
+            emax = None
+        else:
+            emin, emax = window
+
+        if emin is None:
+            emin = self.e_skn.min() - 10 * self.width
+        if emax is None:
+            emax = self.e_skn.max() + 10 * self.width
+
+        self.energies = np.linspace(emin, emax, npts)
+
+        # if width == 0.0: # To use tetrahedron method
+        #    bzkpts = calc.get_bz_k_points()
+        #    size, offset = get_monkhorst_pack_size_and_offset(bzkpts)
+        #    bz2ibz = calc.get_bz_to_ibz_map()
+        #    shape = (self.nspins,) + tuple(size) + (-1,)
+        #    self.e_skn = self.e_skn[:, bz2ibz].reshape(shape)
+        #    self.cell = calc.atoms.cell
+
+    def get_idos(self):
+        e, d = self.get_dos()
+        return np.trapz(d, e)
+
+    def delta(self, energy):
+        """Return a delta-function centered at 'energy'."""
+        x = -(((self.energies - energy) / self.width) ** 2)
+        return np.exp(x) / (np.sqrt(np.pi) * self.width)
+
+    def get_dos(self, spin=None):
+        """Get array of DOS values.
+
+        The *spin* argument can be 0 or 1 (spin up or down) - if not
+        specified, the total DOS is returned.
+        """
+
+        if spin is None:
+            if self.nspins == 2:
+                # Spin-polarized calculation, but no spin specified -
+                # return the total DOS:
+                return self.get_dos(spin=0) + self.get_dos(spin=1)
+            else:
+                spin = 0
+
+        dos = np.zeros(self.npts)
+        for w, e_n in zip(self.w_k, self.e_skn[spin]):
+            for e in e_n:
+                dos += w * self.delta(e)
+        return dos

TB2J/abacus/test_density_matrix.py

@@ -0,0 +1,38 @@
+from scipy.linalg import eigh
+import numpy as np
+
+
+def gen_random_hermitean_matrix(n):
+    A = np.random.rand(n, n) + 1j * np.random.rand(n, n)
+    return A + A.conj().T
+
+
+def gen_overlap_matrix(n):
+    A = np.random.rand(n, n) + 1j * np.random.rand(n, n)
+    return np.dot(A, A.conj().T)
+
+
+def fermi_function(x, ef, beta):
+    return 1.0 / (np.exp(beta * (x - ef)) + 1)
+
+
+def test():
+    n = 10
+    A = gen_random_hermitean_matrix(n)
+    S = gen_overlap_matrix(n)
+    beta = 0.1
+    ef = 0
+
+    evals, evecs = eigh(A, S)
+
+    etot = np.sum(evals * fermi_function(evals, ef, beta))
+
+    rho = np.einsum("ib,b,jb->ij", evecs, fermi_function(evals, ef, beta), evecs.conj())
+
+    etot2 = np.trace(np.dot(A, rho))
+
+    print(etot, etot2)
+
+
+if __name__ == "__main__":
+    test()

TB2J/green.py

@@ -7,6 +7,8 @@ import tempfile
 from pathos.multiprocessing import ProcessPool
 import sys
 import pickle
+import warnings
+from TB2J.mathutils.fermi import fermi
 
 MAX_EXP_ARGUMENT = np.log(sys.float_info.max)
 
@@ -26,19 +28,6 @@ def eigen_to_G(evals, evecs, efermi, energy):
     )
 
 
-def fermi(e, mu, width=0.01):
-    """
-    the fermi function.
-     .. math::
-        f=\\frac{1}{\exp((e-\mu)/width)+1}
-
-    :param e,mu,width: e,\mu,width
-    """
-
-    x = (e - mu) / width
-    return np.where(x < MAX_EXP_ARGUMENT, 1 / (1.0 + np.exp(x)), 0.0)
-
-
 def find_energy_ingap(evals, rbound, gap=4.0):
     """
     find a energy inside a gap below rbound (right bound),

TB2J/io_merge.py

@@ -48,7 +48,8 @@ class SpinIO_merge(SpinIO):
 
     def _set_projection_vectors(self):
 
-        spinat = self.spinat
+        norm = np.linalg.norm(self.spinat, axis=-1).reshape(-1, 1)
+        spinat = self.spinat / norm
         idx = [self.ind_atoms[i] for i in self.index_spin if i >= 0]
         projv = {}
         for i, j in combinations_with_replacement(range(self.nspin), 2):

TB2J/mathutils/__init__.py

@@ -0,0 +1 @@
+from .lowdin import Lowdin

TB2J/mathutils/fermi.py

@@ -0,0 +1,22 @@
+import numpy as np
+import warnings
+import sys
+
+MAX_EXP_ARGUMENT = np.log(sys.float_info.max)
+
+
+def fermi(e, mu, width=0.01):
+    """
+    the fermi function.
+     .. math::
+        f=\\frac{1}{\exp((e-\mu)/width)+1}
+
+    :param e,mu,width: e,\mu,width
+    """
+    x = (e - mu) / width
+    # disable overflow warning
+    with warnings.catch_warnings():
+        warnings.simplefilter("ignore")
+        ret = np.where(x < MAX_EXP_ARGUMENT, 1 / (1.0 + np.exp(x)), 0.0)
+
+    return ret

TB2J/mathutils/kR_convert.py

@@ -0,0 +1,90 @@
+import numpy as np
+
+
+def HR_to_k(HR, Rlist, kpts):
+    # Hk[k,:,:] = sum_R (H[R] exp(i2pi k.R))
+    phase = np.exp(2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    Hk = np.einsum("rlm, kr -> klm", HR, phase)
+    return Hk
+
+
+def Hk_to_R(Hk, Rlist, kpts, kweights):
+    phase = np.exp(-2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    HR = np.einsum("klm, kr, k->rlm", Hk, phase, kweights)
+    return HR
+
+
+def k_to_R(kpts, Rlist, Mk, kweights=None):
+    """
+    Transform k-space wavefunctions to real space.
+    params:
+        kpts: k-points
+        Rlist: list of R vectors
+        Mk: matrix of shape [nkpt, n1, n2] in k-space.
+
+    return:
+        MR: matrix of shape [nR, n1, n2], the matrix in R-space.
+
+    """
+    nkpt, n1, n2 = Mk.shape
+    if kweights is None:
+        kweights = np.ones(nkpt, dtype=float) / nkpt
+    phase = np.exp(-2.0j * np.pi * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    MR = np.einsum("klm, kr, k -> rlm", Mk, phase, kweights)
+    return MR
+
+    # nkpt, n1, n2 = Mk.shape
+    # nR = Rlist.shape[0]
+    # MR = np.zeros((nR, n1, n2), dtype=complex)
+    # if kweights is None:
+    #    kweights = np.ones(nkpt, dtype=float)/nkpt
+    # for iR, R in enumerate(Rlist):
+    #    for ik in range(nkpt):
+    #        MR[iR] += Mk[ik] * np.exp(-2.0j*np.pi * np.dot(kpts[ik], R)) * kweights[ik]
+    # return MR
+
+
+def R_to_k(kpts, Rlist, MR):
+    """
+    Transform real-space wavefunctions to k-space.
+    params:
+        kpts: k-points
+        Rlist: list of R vectors
+        MR: matrix of shape [nR, n1, n2] in R-space.
+
+    return:
+        Mk: matrix of shape [nkpt, n1, n2], the matrix in k-space.
+
+    """
+    phase = np.exp(2.0 * np.pi * 1j * np.tensordot(kpts, Rlist, axes=([1], [1])))
+    Mk = np.einsum("rlm, kr -> klm", MR, phase)
+
+    # nkpt, n1, n2 = Mk.shape
+    # nR = Rlist.shape[0]
+    # Mk = np.zeros((nkpt, n1, n2), dtype=complex)
+    # for iR, R in enumerate(Rlist):
+    #    for ik in range(nkpt):
+    #        Mk[ik] += MR[iR] * np.exp(2.0 * np.pi * 1j * np.dot(kpts[ik], R))
+    return Mk
+
+
+def R_to_onek(kpt, Rlist, MR):
+    """
+    Transform real-space wavefunctions to k-space.
+    params:
+        kpt: k-point
+        Rlist: list of R vectors
+        MR: matrix of shape [nR, n1, n2] in R-space.
+
+    return:
+        Mk: matrix of shape [n1, n2], the matrix in k-space.
+
+    """
+    phase = np.exp(2.0j * np.pi * np.dot(Rlist, kpt))
+    Mk = np.einsum("rlm, r -> lm", MR, phase)
+    return Mk
+    # n1, n2 = MR.shape[1:]
+    #    Mk = np.zeros((n1, n2), dtype=complex)
+    #    for iR, R in enumerate(Rlist):
+    #        Mk += MR[iR] * np.exp(2.0j*np.pi * np.dot(kpt, R))
+    #    return Mk

TB2J/mathutils/lowdin.py

@@ -0,0 +1,12 @@
+import numpy as np
+from scipy.linalg import inv, eigh
+
+
+def Lowdin(S):
+    """
+    Calculate S^(-1/2).
+    Which is used in lowind's symmetric orthonormalization.
+    psi_prime = S^(-1/2) psi
+    """
+    eigval, eigvec = eigh(S)
+    return eigvec @ np.diag(np.sqrt(1.0 / eigval)) @ (eigvec.T.conj())

TB2J/mathutils/rotate_spin.py

@@ -0,0 +1,35 @@
+import numpy as np
+from TB2J.pauli import pauli_block_all, s0, s1, s2, s3, gather_pauli_blocks
+
+
+def rotate_Matrix_from_z_to_axis(M, axis, normalize=True):
+    """
+    Given a spinor matrix M, rotate it from z-axis to axis.
+    The spinor matrix M is a 2x2 matrix, which can be decomposed as I, x, y, z components using Pauli matrices.
+    """
+    MI, Mx, My, Mz = pauli_block_all(M)
+    axis = axis / np.linalg.norm(axis)
+    # M_new = s0* MI +  Mz * (axis[0] * s1 + axis[1] * s2 + axis[2] * s3) *2
+    M_new = gather_pauli_blocks(MI, Mz * axis[0], Mz * axis[1], Mz * axis[2])
+    return M_new
+
+
+def test_rotate_Matrix_from_z_to_axis():
+    M = np.array([[1.1, 0], [0, 0.9]])
+    print(pauli_block_all(M))
+    Mnew = rotate_Matrix_from_z_to_axis(M, [1, 1, 1])
+    print(pauli_block_all(Mnew))
+    print(Mnew)
+
+    M = np.array(
+        [
+            [-9.90532976e-06 + 0.0j, 0.00000000e00 + 0.0j],
+            [0.00000000e00 + 0.0j, -9.88431291e-06 + 0.0j],
+        ]
+    )
+    print(M)
+    print(rotate_Matrix_from_z_to_axis(M, [0, 0, 1]))
+
+
+if __name__ == "__main__":
+    test_rotate_Matrix_from_z_to_axis()

TB2J/pauli.py

@@ -143,7 +143,24 @@ def pauli_block_all(M):
     return MI, Mx, My, Mz
 
 
+def gather_pauli_blocks(MI, Mx, My, Mz):
+    """
+    Gather the I, x, y, z component of a matrix.
+    """
+    return np.kron(MI, s0) + np.kron(Mx, s1) + np.kron(My, s2) + np.kron(Mz, s3)
+
+
+def test_gather_pauli_blocks():
+    M = np.random.rand(4, 4)
+    MI, Mx, My, Mz = pauli_block_all(M)
+    M2 = gather_pauli_blocks(MI, Mx, My, Mz)
+    assert np.allclose(M, M2)
+
+
 def op_norm(M):
+    """
+    Return the operator norm of a matrix.
+    """
     return max(svd(M)[1])
 
 

TB2J/utils.py

@@ -87,6 +87,7 @@ def auto_assign_wannier_to_atom(positions, atoms, max_distance=0.1, half=False):
     """
     pos = np.array(positions)
     atompos = atoms.get_scaled_positions(wrap=False)
+    cell = atoms.get_cell()
     ind_atoms = []
     newpos = []
     refpos = []
@@ -95,8 +96,9 @@ def auto_assign_wannier_to_atom(positions, atoms, max_distance=0.1, half=False):
         dp = p[None, :] - atompos
         # residual of d
         r = dp - np.round(dp)
+        r_cart = r @ cell
         # find the min of residual
-        normd = np.linalg.norm(r, axis=1)
+        normd = np.linalg.norm(r_cart, axis=1)
         iatom = np.argmin(normd)
         # ref+residual
         rmin = r[iatom]
@@ -330,3 +332,82 @@ def simpson_nonuniform(x, f):
         result += f[N - 1] * (h[N - 1] ** 2 + 3 * h[N - 1] * h[N - 2]) / (6 * h[N - 2])
         result -= f[N - 2] * h[N - 1] ** 3 / (6 * h[N - 2] * (h[N - 2] + h[N - 1]))
     return result
+
+
+def simpson_nonuniform_weight(x):
+    """
+    Simpson rule for irregularly spaced data.
+    x: list or np.array of floats
+        Sampling points for the function values
+    Returns
+    -------
+    weight : list or np.array of floats
+        weight for the Simpson rule
+    For the function f(x), the integral is approximated as
+    $\int f(x) dx \approx \sum_i weight[i] * f(x[i])$
+    """
+
+    weight = np.zeros_like(x)
+    N = len(x) - 1
+    h = np.diff(x)
+
+    for i in range(1, N, 2):
+        hph = h[i] + h[i - 1]
+        weight[i] += (h[i] ** 3 + h[i - 1] ** 3 + 3.0 * h[i] * h[i - 1] * hph) / (
+            6 * h[i] * h[i - 1]
+        )
+        weight[i - 1] += (
+            2.0 * h[i - 1] ** 3 - h[i] ** 3 + 3.0 * h[i] * h[i - 1] ** 2
+        ) / (6 * h[i - 1] * hph)
+        weight[i + 1] += (
+            2.0 * h[i] ** 3 - h[i - 1] ** 3 + 3.0 * h[i - 1] * h[i] ** 2
+        ) / (6 * h[i] * hph)
+
+    if (N + 1) % 2 == 0:
+        weight[N] += (2 * h[N - 1] ** 2 + 3.0 * h[N - 2] * h[N - 1]) / (
+            6 * (h[N - 2] + h[N - 1])
+        )
+        weight[N - 1] += (h[N - 1] ** 2 + 3 * h[N - 1] * h[N - 2]) / (6 * h[N - 2])
+        weight[N - 2] -= h[N - 1] ** 3 / (6 * h[N - 2] * (h[N - 2] + h[N - 1]))
+    return weight
+
+
+def trapz_nonuniform_weight(x):
+    """
+    trapezoidal rule for irregularly spaced data.
+    x: list or np.array of floats
+        Sampling points for the function values
+    Returns
+    -------
+    weight : list or np.array of floats
+        weight for the trapezoidal rule
+    For the function f(x), the integral is approximated as
+    $\int f(x) dx \approx \sum_i weight[i] * f(x[i])$
+    """
+    h = np.diff(x)
+    weight = np.zeros_like(x)
+    weight[0] = h[0] / 2.0
+    weight[1:-1] = (h[1:] + h[:-1]) / 2.0
+    weight[-1] = h[-1] / 2.0
+    return weight
+
+
+def test_simpson_nonuniform():
+    x = np.array([0.0, 0.1, 0.3, 0.5, 0.8, 1.0])
+    w = simpson_nonuniform_weight(x)
+    # assert np.allclose(w, [0.1, 0.4, 0.4, 0.4, 0.4, 0.1])
+    assert np.allclose(simpson_nonuniform(x, x**8), 0.12714277533333335)
+    print("simpson_weight:", simpson_nonuniform_weight(x) @ x**8, 0.12714277533333335)
+    print("trapz_weight:", trapz_nonuniform_weight(x) @ x**8)
+
+    x2 = np.linspace(0, 1, 500)
+    print(simpson_nonuniform_weight(x2) @ x2**8, 1 / 9.0)
+    print(simpson_nonuniform_weight(x2) @ x2**8)
+    print("simpson_weight:", simpson_nonuniform_weight(x2) @ x2**8)
+    print("trapz_weight:", trapz_nonuniform_weight(x2) @ x2**8)
+
+    assert np.allclose(simpson_nonuniform(x, x**8), 1 / 9.0)
+
+
+if __name__ == "__main__":
+    test_simpson_nonuniform()

{TB2J-0.9.0.1.data → TB2J-0.9.0.3.data}/scripts/TB2J_downfold.py

@@ -58,6 +58,13 @@ def main():
         default=False,
     )
 
+    parser.add_argument(
+        "--method",
+        help="The method to downfold the exchange parameter. Options are Lowdin and PWF (projected Wannier function). ",
+        type=str,
+        default="Lowdin",
+    )
+
     args = parser.parse_args()
 
     if len(args.metals) == []:
@@ -73,6 +80,7 @@ def main():
         outpath=args.outpath,
         qmesh=args.qmesh,
         iso_only=args.iso_only,
+        method=args.method,
     )
 
 

{TB2J-0.9.0.1.dist-info → TB2J-0.9.0.3.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: TB2J
-Version: 0.9.0.1
+Version: 0.9.0.3
 Summary: TB2J: First principle to Heisenberg exchange J using tight-binding Green function method
 Author: Xu He
 Author-email: mailhexu@gmail.com