fix spaghettis function and update test

python/triqs_dft_tools/sumk_dft.py

@@ -59,9 +59,9 @@ class SumkDFT(object):
                   It cannot be used with the spin-orbit coupling on; namely h_field is set to 0 if self.SO=True.
         mesh: MeshImFreq or MeshImFreq, optional. Frequency mesh of Sigma.
         beta : real, optional
-               Inverse temperature. Used to construct imaginary frequency if mesh is not given. 
+               Inverse temperature. Used to construct imaginary frequency if mesh is not given.
         n_iw : integer, optional
-               Number of Matsubara frequencies. Used to construct imaginary frequency if mesh is not given. 
+               Number of Matsubara frequencies. Used to construct imaginary frequency if mesh is not given.
         use_dft_blocks : boolean, optional
                          If True, the local Green's function matrix for each spin is divided into smaller blocks
                           with the block structure determined from the DFT density matrix of the corresponding correlated shell.
@@ -110,7 +110,7 @@ class SumkDFT(object):
                 self.mesh = mesh
             else:
                 raise ValueError('mesh must be a triqs mesh of type MeshImFreq or MeshReFreq')
-                
+
 
             self.block_structure = BlockStructure()
 
@@ -621,12 +621,12 @@ class SumkDFT(object):
         assert len(Sigma_imp) == self.n_corr_shells,\
             "put_Sigma: give exactly one Sigma for each corr. shell!"
 
-        if isinstance(self.mesh, MeshImFreq) and all(isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
+        if isinstance(self.mesh, MeshImFreq) and all(isinstance(gf.mesh, MeshImFreq) and isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
             # Imaginary frequency Sigma:
             self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, space='sumk')
                                  for icrsh in range(self.n_corr_shells)]
             SK_Sigma_imp = self.Sigma_imp
-        elif isinstance(self.mesh, MeshReFreq) and all(isinstance(gf, Gf) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
+        elif isinstance(self.mesh, MeshReFreq) and all(isinstance(gf, Gf) and isinstance(gf.mesh, MeshReFreq) and gf.mesh == self.mesh for bname, gf in Sigma_imp[0]):
             # Real frequency Sigma:
             self.Sigma_imp = [self.block_structure.create_gf(ish=icrsh, mesh=Sigma_imp[icrsh].mesh, gf_function=GfReFreq, space='sumk')
                                 for icrsh in range(self.n_corr_shells)]

python/triqs_dft_tools/sumk_dft_tools.py

@@ -822,8 +822,9 @@ class SumkDFTTools(SumkDFT):
               Data as it is also written to the files.
         """
 
-        assert hasattr(
+        # check if ReFreqMesh is given
-            self, "Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
+        assert isinstance(self.mesh, MeshReFreq)
+
         things_to_read = ['n_k', 'n_orbitals', 'proj_mat',
                           'hopping', 'n_parproj', 'proj_mat_all']
         value_read = self.read_input_from_hdf(
@@ -840,7 +841,7 @@ class SumkDFTTools(SumkDFT):
         if mu is None:
             mu = self.chemical_potential
         spn = self.spin_block_names[self.SO]
-        mesh = [x.real for x in self.mesh]
+        mesh = numpy.array([x.value for x in self.mesh])
         n_om = len(mesh)
 
         if plot_range is None:
@@ -858,7 +859,7 @@ class SumkDFTTools(SumkDFT):
             Akw = {sp: numpy.zeros(
                 [self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn}
 
-        if not ishell is None:
+        if ishell is not None:
             gf_struct_parproj = [
                 (sp, self.shells[ishell]['dim']) for sp in spn]
             G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh))

test/python/srvo3_spectral.py

@@ -1,20 +1,16 @@
 from triqs_dft_tools.sumk_dft_tools import *
-from triqs.utility.h5diff import h5diff 
+from triqs.utility.h5diff import h5diff
 from h5 import HDFArchive
 
-beta = 40
+with HDFArchive('SrVO3_Sigma.h5', 'r') as ar:
-
-SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True)
-
-if mpi.is_master_node():
-    with HDFArchive('SrVO3_Sigma.h5', 'a') as ar:
         Sigma = ar['dmft_transp_input']['Sigma_w']
-        SK.chemical_potential = ar['dmft_transp_input']['chemical_potential']
+        chemical_potential = ar['dmft_transp_input']['chemical_potential']
-        SK.dc_imp = ar['dmft_transp_input']['dc_imp']
+        dc_imp = ar['dmft_transp_input']['dc_imp']
 
-Sigma = mpi.bcast(Sigma)
+SK = SumkDFTTools(hdf_file='SrVO3_spectral.h5', use_dft_blocks=True, mesh = Sigma.mesh)
-SK.chemical_potential = mpi.bcast(SK.chemical_potential)
+
-SK.dc_imp = mpi.bcast(SK.dc_imp)
+SK.chemical_potential = chemical_potential
+SK.dc_imp = dc_imp
 SK.set_Sigma([Sigma])
 
 dos_wannier = SK.dos_wannier_basis(broadening=0.01, with_Sigma=True, with_dc=True, save_to_file=False)
@@ -24,12 +20,12 @@ spaghetti = SK.spaghettis(broadening=0.01, plot_shift=0.0, plot_range=(-1,1), is
 if mpi.is_master_node():
 
     # with HDFArchive('srvo3_spectral.ref.h5', 'a') as ar:
-    #     ar['dos_wannier'] = dos_wannier 
+    #     ar['dos_wannier'] = dos_wannier
     #     ar['dos_parproj'] = dos_parproj
     #     ar['spaghetti'] = spaghetti
 
     with HDFArchive('srvo3_spectral.out.h5', 'a') as ar:
-        ar['dos_wannier'] = dos_wannier 
+        ar['dos_wannier'] = dos_wannier
         ar['dos_parproj'] = dos_parproj
         ar['spaghetti'] = spaghetti