fix MAE.py

TB2J/abacus/MAE.py

@@ -3,7 +3,7 @@
 from TB2J.mathutils.rotate_spin import rotate_Matrix_from_z_to_axis
 from TB2J.kpoints import monkhorst_pack
 from TB2J.mathutils.fermi import fermi
-from TB2J.mathutils.kR_convert import k_to_R, R_to_k
+from TB2J.mathutils.kR_convert import R_to_k
 from scipy.linalg import eigh
 from copy import deepcopy
 from scipy.spatial.transform import Rotation
@@ -159,17 +159,18 @@ def get_band_energy_from_rho(self, axis):
  Hk_xc = rotate_Matrix_from_z_to_axis(self.Hk_xc_ref[ik], axis)
  Hk_soc = self.Hk_soc_ref[ik]
  Htot = Hk_xc + Hk_soc * self.model.soc_lambda
- Sk = self.Sk_ref[ik]
+ # Sk = self.Sk_ref[ik]
  # evals, evecs = eigh(Htot, Sk)
  # rho2= np.einsum("ib, b, jb -> ij", evecs, fermi(evals, self.model.efermi, width=0.05), evecs.conj())
  if ik == 0 and False:
- print(f"{evecs[:4,0:4].real=}")
- print(f"{evals[:4]=}")
- print(f"{Hk_xc[:4,0:4].real=}")
- print(f"{Htot[:4,0:4].real=}")
- print(f"{Sk[:4,0:4].real=}")
- print(f"{rho[:4,0:4].real=}")
- print(f"{rho2[:4,0:4].real=}")
+ pass
+ # print(f"{evecs[:4,0:4].real=}")
+ # print(f"{evals[:4]=}")
+ # print(f"{Hk_xc[:4,0:4].real=}")
+ # print(f"{Htot[:4,0:4].real=}")
+ # print(f"{Sk[:4,0:4].real=}")
+ # print(f"{rho[:4,0:4].real=}")
+ # print(f"{rho2[:4,0:4].real=}")
  # eband1 = np.sum(evals * fermi(evals, self.model.efermi, width=0.05))
  # eband2 = np.trace(Htot @ rho2).real
  # eband3 = np.trace(Htot @ rho).real
@@ -181,14 +182,14 @@ def get_band_energy_from_rho(self, axis):
  def get_band_energy_vs_angles(
  self,
  thetas,
- phis,
+ psis,
  ):
  es = []
  # es2 = []
  # e,rho = self.model.get_band_energy(dm=True)
  # self.calc_ref()
- thetas = np.linspace(*angle_range, npoints)
- for i, theta, phi in thetas:
+ # thetas = np.linspace(*angle_range, npoints)
+ for i, theta, phi in enumerate(zip(thetas, psis)):
  axis = spherical_to_cartesian(theta, phi)
  self.model.rotate_HR_xc(axis)
  # self.get_band_energy2()