use S when computing density matrix

mailhexu · Apr 9, 2024 · ef1b4d2 · ef1b4d2
1 parent 2b05e68
commit ef1b4d2
Showing 1 changed file with 16 additions and 6 deletions.
diff --git a/TB2J/green.py b/TB2J/green.py
@@ -225,12 +225,22 @@ def get_Sk(self, ik):
 
  def get_density_matrix(self):
  rho = np.zeros((self.nbasis, self.nbasis), dtype=complex)
- for ik, _ in enumerate(self.kpts):
- rho += (
- (self.get_evecs(ik) * fermi(self.evals[ik], self.efermi))
- @ self.get_evecs(ik).T.conj()
- * self.kweights[ik]
- )
+ if self.is_orthogonal:
+ for ik, _ in enumerate(self.kpts):
+ rho += (
+ (self.get_evecs(ik) * fermi(self.evals[ik], self.efermi))
+ @ self.get_evecs(ik).T.conj()
+ * self.kweights[ik]
+ )
+ else:
+ for ik, _ in enumerate(self.kpts):
+ rho += (
+ (self.get_evecs(ik) * fermi(self.evals[ik], self.efermi))
+ @ self.get_evecs(ik).T.conj()
+ @ self.get_Sk(ik)
+ * self.kweights[ik]
+ )
+
  return rho
 
  def get_rho_R(self, Rlist):