more fixes

JuDFTteam · Oct 13, 2022 · 536b232 · 536b232
1 parent 6763bbb
commit 536b232
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Showing 2 changed files with 18 additions and 20 deletions.
diff --git a/masci_tools/tools/greensf_calculations.py b/masci_tools/tools/greensf_calculations.py
@@ -91,16 +91,6 @@ def calculate_heisenberg_jij(hdffileORgreensfunctions: FileLike | list[GreensFun
             delta_i = onsite_delta[g1.atomType - 1, g1.l, 3 - g1.l:4 + g1.l, 3 - g1.l:4 + g1.l]
             delta_j = onsite_delta[g1.atomTypep - 1, g1.l, 3 - g1.l:4 + g1.l, 3 - g1.l:4 + g1.l]
 
-            #Rotate into global spin frame
-            alpha, alphap = g1._angle_alpha  #pylint: disable=protected-access
-            beta, betap = g1._angle_beta  #pylint: disable=protected-access
-
-            rot_spin = get_spin_rotation(-alpha, -beta)
-            rotp_spin = get_spin_rotation(-alphap, -betap)
-
-            delta_i = np.einsum('ij,xyjk,km->xyim', rot_spin, delta_i, rot_spin.T.conj())
-            delta_j = np.einsum('ij,xyjk,km->xyim', rotp_spin, delta_j, rotp_spin.T.conj())
-
             if transform_func is not None:
                 delta_i = transform_func(delta_i)
                 delta_j = transform_func(delta_j)

diff --git a/masci_tools/tools/greensfunction.py b/masci_tools/tools/greensfunction.py
@@ -667,24 +667,32 @@ def average_spindiagonal(self) -> None:
         Average out ferromagnetic contributions on the local spin-diagonals
         """
 
-        # alpha, alphap = self._angle_alpha
-        # beta, betap = self._angle_beta
-        # if not self._local_real_frame:
-        #     rot_real_space = get_wigner_matrix(self.l, alpha, beta)
-        #     rotp_real_space = get_wigner_matrix(self.lp, alphap, betap)
+        alpha, alphap = self._angle_alpha
+        beta, betap = self._angle_beta
+        if not self._local_real_frame:
+            rot_real_space = get_wigner_matrix(self.l, alpha, beta)
+            rotp_real_space = get_wigner_matrix(self.lp, alphap, betap)
 
-        #     for name, data in self._data.items():
-        #         data = np.einsum('ij,xjk...,km->xim...', rot_real_space.T.conj(), data, rotp_real_space)
-        #         self._data[name] = data
-        #     self._local_real_frame = True
+            for name, data in self._data.items():
+                data = np.einsum('ij,xjk...,km->xim...', rot_real_space.T.conj(), data, rotp_real_space)
+                self._data[name] = data
 
         for name in self._data.keys():
-            for m in range(self.lmax):
+            for m in range(2*self.lmax+1):
                 self._data[name][:, m, m, 0] = (self._data[name][:, m, m, 0] +
                                                 self._data[name][:, m, m, min(1, self.nspins - 1)]) / 2
                 if self.nspins > 1:
                     self._data[name][:, m, m, 1] = self._data[name][:, m, m, 0]
 
+        if not self._local_real_frame:
+            rot_real_space = get_wigner_matrix(self.l, alpha, beta, inverse=True)
+            rotp_real_space = get_wigner_matrix(self.lp, alphap, betap, inverse=True)
+
+            for name, data in self._data.items():
+                data = np.einsum('ij,xjk...,km->xim...', rot_real_space.T.conj(), data, rotp_real_space)
+                self._data[name] = data
+
+
     def to_global_frame(self) -> None:
         """
         Rotate the Green's function into the global real space and spin space frame