[feat] allow dict/np.ndarrays input in symm_deg_gf

python/triqs_dft_tools/converters/wannier90.py

@@ -620,6 +620,23 @@ def read_wannier90_blochbasis_data(wannier_seed, n_wannier_spin):
     assert ks_eigenvals_spin.shape[1] == num_ks_bands, '.eig and u_dis.mat data inconsistent'
 
     if disentangle:
+        # In case the disentanglement window is not set by the user, change manually both limits to 
+        # larger window to avoid possible counting error in next line
+        dis_tol = 1e-5
+        shift_dis_down = np.any(np.isclose(np.min(ks_eigenvals_spin, axis=1), dis_window_min, atol=dis_tol, rtol=0.) == True)
+        shift_dis_up = np.any(np.isclose(np.max(ks_eigenvals_spin, axis=1), dis_window_max, atol=dis_tol, rtol=0.) == True)
+        if shift_dis_down or shift_dis_up:
+            if shift_dis_down:
+                mpi.report('WARNING: dis_win_min too close to value in .eig, manually shifting it down by '
+                           + '{} to avoid counting error'.format(2*dis_tol))
+                dis_window_min -= 2*dis_tol
+            if shift_dis_up:
+                mpi.report('WARNING: dis_win_max too close to value in .eig, manually shifting it up by '
+                           + '{} to avoid counting error'.format(2*dis_tol))
+                dis_window_max += 2*dis_tol
+            mpi.report('This can happen when the user did not specify disentanglement windows in .win. '
+                       + 'Check if this is the case here.')
+
         # Determine which bands are inside the band window
         inside_window = np.logical_and(ks_eigenvals_spin >= dis_window_min,
                                        ks_eigenvals_spin <= dis_window_max)
@@ -1168,7 +1185,8 @@ def check_bloch_basis_hk(n_corr_shells, corr_shells, n_k, n_spin_blocks, n_bands
     hks_are_equal = np.isclose(downfolded_ham, wannier_ham_corr, atol=1e-4, rtol=0)
     if not np.all(hks_are_equal):
         index_difference = np.nonzero(np.logical_not(np.all(hks_are_equal, axis=2)))
-        isp, ik = np.transpose(index_difference)[0]
+        isp = index_difference[0][0]
+        ik = index_difference[1][0]
         mpi.report('WARNING: mismatch between downfolded Hamiltonian and Fourier transformed '
                    + 'H(R). First occurred at kpt {} and spin {}:'.format(ik, isp))
 

python/triqs_dft_tools/sumk_dft.py

@@ -1824,7 +1824,7 @@ class SumkDFT(object):
 
     def symm_deg_gf(self, gf_to_symm, ish=0):
         r"""
-        Averages a GF over degenerate shells.
+        Averages a GF or a dict of np.ndarrays over degenerate shells.
 
         Degenerate shells of an inequivalent correlated shell are defined by
         `self.deg_shells`. This function enforces corresponding degeneracies
@@ -1834,6 +1834,7 @@ class SumkDFT(object):
         ----------
         gf_to_symm : gf_struct_solver like
                      Input and output GF (i.e., it gets overwritten)
+                     or dict of np.ndarrays.
         ish : int
               Index of an inequivalent shell. (default value 0)
 
@@ -1843,6 +1844,13 @@ class SumkDFT(object):
         # an h5 file, self.deg_shells might be None
         if self.deg_shells is None: return
 
+        if not isinstance(gf_to_symm, BlockGf) and isinstance(gf_to_symm[list(gf_to_symm.keys())[0]], np.ndarray):
+            blockgf = False
+        elif isinstance(gf_to_symm, BlockGf):
+            blockgf = True
+        else:
+            raise ValueError("gf_to_symm should be either a BlockGf or a dict of numpy arrays")
+
         for degsh in self.deg_shells[ish]:
             # ss will hold the averaged orbitals in the basis where the
             # blocks are all equal
@@ -1851,18 +1859,30 @@ class SumkDFT(object):
             n_deg = len(degsh)
             for key in degsh:
                 if ss is None:
-                    ss = gf_to_symm[key].copy()
-                    ss.zero()
-                    helper = ss.copy()
+                    if blockgf:
+                        ss = gf_to_symm[key].copy()
+                        ss.zero()
+                        helper = ss.copy()
+                    else:
+                        ss = np.zeros_like(gf_to_symm[key])
+                        helper = np.zeros_like(gf_to_symm[key])
+
                 # get the transformation matrix
                 if isinstance(degsh, dict):
                     v, C = degsh[key]
                 else:
                     # for backward compatibility, allow degsh to be a list
-                    v = np.eye(*ss.target_shape)
+                    if blockgf:
+                        v = np.eye(*ss.target_shape)
+                    else:
+                        v = np.eye(*ss.shape)
                     C = False
                 # the helper is in the basis where the blocks are all equal
-                helper.from_L_G_R(v.conjugate().transpose(), gf_to_symm[key], v)
+                if blockgf:
+                    helper.from_L_G_R(v.conjugate().transpose(), gf_to_symm[key], v)
+                else:
+                    helper = np.dot(v.conjugate().transpose(), np.dot(gf_to_symm[key], v))
+
                 if C:
                     helper << helper.transpose()
                 # average over all shells
@@ -1873,12 +1893,19 @@ class SumkDFT(object):
                     v, C = degsh[key]
                 else:
                     # for backward compatibility, allow degsh to be a list
-                    v = np.eye(*ss.target_shape)
+                    if blockgf:
+                        v = np.eye(*ss.target_shape)
+                    else:
+                        v = np.eye(*ss.shape)
                     C = False
-                if C:
+                if blockgf and C:
                     gf_to_symm[key].from_L_G_R(v, ss.transpose().copy(), v.conjugate().transpose())
-                else:
+                elif blockgf and not C:
                     gf_to_symm[key].from_L_G_R(v, ss, v.conjugate().transpose())
+                elif not blockgf and C:
+                    gf_to_symm[key] = np.dot(v, np.dot(ss.transpose().copy(), v.conjugate().transpose()))
+                elif not blockgf and not C:
+                    gf_to_symm[key] = np.dot(v, np.dot(ss, v.conjugate().transpose()))
 
     def total_density(self, mu=None, with_Sigma=True, with_dc=True, broadening=None, beta=None):
         r"""