remove is_siesta

mailhexu · Apr 27, 2024 · bfcf4e0 · bfcf4e0
1 parent c339bcb
commit bfcf4e0
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Showing 4 changed files with 3 additions and 7 deletions.
diff --git a/TB2J/abacus/abacus_wrapper.py b/TB2J/abacus/abacus_wrapper.py
@@ -18,8 +18,7 @@ class AbacusWrapper(AbstractTB):
     def __init__(self, HR, SR, Rlist, nbasis, nspin=1):
         self.R2kfactor = -2j * np.pi
         self.is_orthogonal = False
-        self.is_siesta = False
-        self._name = "Abacus"
+        self._name = "ABACUS"
         self.HR = HR
         self.SR = SR
         self.Rlist = Rlist

diff --git a/TB2J/exchange.py b/TB2J/exchange.py
@@ -305,7 +305,7 @@ def simplify_orbital_contributions(self, Jorbij, iatom, jatom):
         """
         sum up the contribution of all the orbitals with same (n,l,m)
         """
-        if self.backend_name == "SIESTA":
+        if self.backend_name.upper() == "SIESTA":
             mmat_i = self.mmats[iatom]
             mmat_j = self.mmats[jatom]
             Jorbij = mmat_i.T @ Jorbij @ mmat_j
@@ -333,7 +333,7 @@ def set_tbmodels(self, tbmodels):
         The basis should be orb1_up, orb2_up,...orbn_up, orb1_dn, orb2_dn....
         """
         self.tbmodel = tbmodels
-        self.backend_name = self.tbmodel.name
+        self.backend_name.upper() = self.tbmodel.name
         # TODO: check if tbmodels are really a tbmodel with SOC.
         self.G = TBGreen(
             self.tbmodel,

diff --git a/TB2J/myTB.py b/TB2J/myTB.py
@@ -16,7 +16,6 @@ class AbstractTB:
     def __init__(self, R2kfactor, nspin, norb):
         #: :math:`\alpha` used in :math:`H(k)=\sum_R  H(R) \exp( \alpha k \cdot R)`,
         #: Should be :math:`2\pi i` or :math:`-2\pi i`
-        self.is_siesta = False
         self.is_orthogonal = True
         self.R2kfactor = R2kfactor
 
@@ -125,7 +124,6 @@ def __init__(
         self.atoms = None
         self.R2kfactor = 2.0j * np.pi
         self.k2Rfactor = -2.0j * np.pi
-        self.is_siesta = False
         self.is_orthogonal = True
         self._name = "Wannier"
 

diff --git a/TB2J/sisl_wrapper.py b/TB2J/sisl_wrapper.py
@@ -10,7 +10,6 @@
 
 class SislWrapper(AbstractTB):
     def __init__(self, sisl_hamiltonian, geom=None, spin=None):
-        self.is_siesta = False
         self.is_orthogonal = False
         self.ham = sisl_hamiltonian
         # k2Rfactor : H(k) = \int_R H(R) * e^(k2Rfactor * k.R)