Change execs to setattr, getattr, etc

python/TODOFIX

@@ -1,2 +1,19 @@
 * realfreq --> w?
 * matsubara --> iw?
+
+
+Changed the following:
+
+* <<= --> <<
+* retval -> read_value
+* Gupf -> G_upfold
+* read_symmetry_input -> convert_symmetry_input
+
+* moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms, 
+number_of_atoms to end, not to be documented.
+* replaced all instances of 
+exec "self.%s = mpi.bcast(self.%s)"%(it,it)
+with
+setattr(self,it,mpi.bcast(getattr(self,it))
+* replaced long archive saves in converters by setattr construction
+* removed G_upfolded_id -- looked redundant

python/U_matrix.py

@@ -76,6 +76,7 @@ def U_matrix_kanamori(n_orb, U_int, J_hund):
 
     return U, Uprime
 
+#FIXME WIEN CONVENTION first eg then t2g
 # Get t2g or eg components
 def t2g_submatrix(U):
     """Return only the t2g part of the full d-manifold two- or four-index U matrix."""

python/converters/hk_converter.py

@@ -169,7 +169,7 @@ class HkConverter:
             for isp in range(n_spin_blocs):
                 for ik in xrange(n_k) :
                     no = n_orbitals[ik,isp]
-                    
+            # IF TRUE, FIRST READ ALL REAL COMPONENTS OF ONE kPOINT, OTHERWISE TUPLE OF real,im        
                     if (first_real_part_matrix):
                         
                         for i in xrange(no):
@@ -201,18 +201,9 @@ class HkConverter:
                                 hopping[ik,isp,i,j] += R.next() * 1j
                             
                                 if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
-            
             # keep some things that we need for reading parproj:
-            self.n_shells = n_shells
+            things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
-            self.shells = shells
+            for it in things_to_set: setattr(self,it,locals()[it])
-            self.n_corr_shells = n_corr_shells
-            self.corr_shells = corr_shells
-            self.n_spin_blocs = n_spin_blocs
-            self.n_orbitals = n_orbitals
-            self.n_k = n_k
-            self.SO = SO
-            self.SP = SP
-            self.energy_unit = energy_unit
         except StopIteration : # a more explicit error if the file is corrupted.
             raise "HK Converter : reading file lda_file failed!"
 
@@ -224,32 +215,11 @@ class HkConverter:
         if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp) 
         # The subgroup containing the data. If it does not exist, it is created.
         # If it exists, the data is overwritten!!!
-        
+        things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
-        ar[self.lda_subgrp]['energy_unit'] = energy_unit
+                          'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
-        ar[self.lda_subgrp]['n_k'] = n_k
+                          'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
-        ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
+        for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
-        ar[self.lda_subgrp]['SP'] = SP
+        del ar             
-        ar[self.lda_subgrp]['SO'] = SO
-        ar[self.lda_subgrp]['charge_below'] = charge_below
-        ar[self.lda_subgrp]['density_required'] = density_required
-        ar[self.lda_subgrp]['symm_op'] = symm_op
-        ar[self.lda_subgrp]['n_shells'] = n_shells
-        ar[self.lda_subgrp]['shells'] = shells
-        ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
-        ar[self.lda_subgrp]['corr_shells'] = corr_shells
-        ar[self.lda_subgrp]['use_rotations'] = use_rotations
-        ar[self.lda_subgrp]['rot_mat'] = rot_mat
-        ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
-        ar[self.lda_subgrp]['n_reps'] = n_reps
-        ar[self.lda_subgrp]['dim_reps'] = dim_reps
-        ar[self.lda_subgrp]['T'] = T
-        ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
-        ar[self.lda_subgrp]['proj_mat'] = proj_mat
-        ar[self.lda_subgrp]['bz_weights'] = bz_weights
-        ar[self.lda_subgrp]['hopping'] = hopping
-        
-        del ar
-             
        
 
         
@@ -300,4 +270,3 @@ class HkConverter:
                     self.n_inequiv_corr_shells += 1
                     tmp.append( lst[i+1][1:3] )
                     self.invshellmap.append(i+1)
-                                

python/converters/wien2k_converter.py

@@ -191,16 +191,8 @@ class Wien2kConverter:
                         hopping[ik,isp,i,i] = R.next() * energy_unit
             
             # keep some things that we need for reading parproj:
-            self.n_shells = n_shells
+            things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit'] 
-            self.shells = shells
+            for it in things_to_set: setattr(self,it,locals()[it])
-            self.n_corr_shells = n_corr_shells
-            self.corr_shells = corr_shells
-            self.n_spin_blocs = n_spin_blocs
-            self.n_orbitals = n_orbitals
-            self.n_k = n_k
-            self.SO = SO
-            self.SP = SP
-            self.energy_unit = energy_unit
         except StopIteration : # a more explicit error if the file is corrupted.
             raise "Wien2k_converter : reading file lda_file failed!"
 
@@ -212,35 +204,16 @@ class Wien2kConverter:
         if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp) 
         # The subgroup containing the data. If it does not exist, it is created.
         # If it exists, the data is overwritten!!!
-        
+        things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
-        ar[self.lda_subgrp]['energy_unit'] = energy_unit
+                          'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
-        ar[self.lda_subgrp]['n_k'] = n_k
+                          'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
-        ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
+        for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
-        ar[self.lda_subgrp]['SP'] = SP
-        ar[self.lda_subgrp]['SO'] = SO
-        ar[self.lda_subgrp]['charge_below'] = charge_below
-        ar[self.lda_subgrp]['density_required'] = density_required
-        ar[self.lda_subgrp]['symm_op'] = symm_op
-        ar[self.lda_subgrp]['n_shells'] = n_shells
-        ar[self.lda_subgrp]['shells'] = shells
-        ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
-        ar[self.lda_subgrp]['corr_shells'] = corr_shells
-        ar[self.lda_subgrp]['use_rotations'] = use_rotations
-        ar[self.lda_subgrp]['rot_mat'] = rot_mat
-        ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
-        ar[self.lda_subgrp]['n_reps'] = n_reps
-        ar[self.lda_subgrp]['dim_reps'] = dim_reps
-        ar[self.lda_subgrp]['T'] = T
-        ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
-        ar[self.lda_subgrp]['proj_mat'] = proj_mat
-        ar[self.lda_subgrp]['bz_weights'] = bz_weights
-        ar[self.lda_subgrp]['hopping'] = hopping
-        
         del ar
-              
+
+
         # Symmetries are used, 
         # Now do the symmetries for correlated orbitals:
-        self.read_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
+        self.convert_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
 
 
     def convert_parproj_input(self, par_proj_subgrp='SumK_LDA_ParProj', symm_par_subgrp='SymmPar'):
@@ -318,13 +291,13 @@ class Wien2kConverter:
         if not (self.par_proj_subgrp in ar): ar.create_group(self.par_proj_subgrp) 
         # The subgroup containing the data. If it does not exist, it is created.
         # If it exists, the data is overwritten!!!
-        thingstowrite = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
+        things_to_save = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
-        for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.par_proj_subgrp,it,it)
+        for it in things_to_save: ar[self.par_proj_subgrp][it] = locals()[it]
         del ar
 
         # Symmetries are used, 
         # Now do the symmetries for all orbitals:
-        self.read_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
+        self.convert_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
 
 
     def convert_bands_input(self, bands_subgrp = 'SumK_LDA_Bands'):
@@ -411,15 +384,13 @@ class Wien2kConverter:
 
         # The subgroup containing the data. If it does not exist, it is created.
         # If it exists, the data is overwritten!!!
-        thingstowrite = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
+        things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
-        for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.bands_subgrp,it,it)
+        for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
         del ar
    
 
 
-
+    def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
-
-    def read_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
         """
         Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
         """
@@ -453,9 +424,6 @@ class Wien2kConverter:
                         for j in xrange(orbits[orb][3]):
                             mat[in_s][orb][i,j] += 1j * R.next()      # imaginary part
 
-            # determine the inequivalent shells:
-            #SHOULD BE FINALLY REMOVED, PUT IT FOR ALL ORBITALS!!!!! (PS: FIXME?)
-            #self.inequiv_shells(orbits)
             mat_tinv = [numpy.identity(orbits[orb][3],numpy.complex_)
                         for orb in range(n_orbits)]
 
@@ -479,8 +447,8 @@ class Wien2kConverter:
         # Save it to the HDF:
         ar=HDFArchive(self.hdf_file,'a')
         if not (symm_subgrp in ar): ar.create_group(symm_subgrp)
-        thingstowrite = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
+        things_to_save = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
-        for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(symm_subgrp,it,it)
+        for it in things_to_save: ar[symm_subgrp][it] = locals()[it]
         del ar
         
         
@@ -531,4 +499,3 @@ class Wien2kConverter:
                     self.n_inequiv_corr_shells += 1
                     tmp.append( lst[i+1][1:3] )
                     self.invshellmap.append(i+1)
-                                

python/sumk_lda.py

@@ -27,10 +27,6 @@ import pytriqs.utility.dichotomy as dichotomy
 from pytriqs.gf.local import *
 from pytriqs.archive import *
 import pytriqs.utility.mpi as mpi
-from math import cos,sin
-
-# FIXME PS: This isn't used it seems
-# from pytriqs.operators.operators2 import *
 
 class SumkLDA:
     """This class provides a general SumK method for combining ab-initio code and pytriqs."""
@@ -133,9 +129,9 @@ class SumkLDA:
         """
 
         read_value = True
-        # init variables on all nodes:
+        # init variables on all nodes to ensure mpi broadcast works at the end
-        for it in things_to_read: exec "self.%s = 0"%it
+        for it in things_to_read: setattr(self,it,0)
-        for it in optional_things: exec "self.%s = 0"%it
+        for it in optional_things: setattr(self,it,0)
 
         if (mpi.is_master_node()):
             ar=HDFArchive(self.hdf_file,'a')
@@ -143,7 +139,7 @@ class SumkLDA:
                 # first read the necessary things:
                 for it in things_to_read:
                     if (it in ar[subgrp]):
-                        exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
+                        setattr(self,it,ar[subgrp][it])
                     else:
                         mpi.report("Loading %s failed!"%it)
                         read_value = False
@@ -153,7 +149,7 @@ class SumkLDA:
                     read_value = {}
                     for it in optional_things:
                         if (it in ar[subgrp]):
-                            exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
+                            setattr(self,it,ar[subgrp][it])
                             read_value['%s'%it] = True
                         else:
                             read_value['%s'%it] = False
@@ -164,9 +160,8 @@ class SumkLDA:
             del ar
 
         # now do the broadcasting:
-        for it in things_to_read: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
+        for it in things_to_read: setattr(self,it,mpi.bcast(getattr(self,it)))
-        for it in optional_things: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
+        for it in optional_things: setattr(self,it,mpi.bcast(getattr(self,it)))
-
 
         read_value = mpi.bcast(read_value)
 
@@ -178,11 +173,9 @@ class SumkLDA:
         """Saves some quantities into an HDF5 arxiv"""
 
         if not (mpi.is_master_node()): return # do nothing on nodes
-
         ar=HDFArchive(self.hdf_file,'a')
-        ar[self.lda_data]['chemical_potential'] = self.chemical_potential
+        things_to_save=['chemical_potential','dc_imp','dc_energ']
-        ar[self.lda_data]['dc_energ'] = self.dc_energ
+        for it in things_to_save: ar[self.lda_data][it] = getattr(self,it)
-        ar[self.lda_data]['dc_imp'] = self.dc_imp
         del ar
 
 
@@ -190,7 +183,6 @@ class SumkLDA:
         """Loads some quantities from an HDF5 arxiv"""
 
         things_to_read=['chemical_potential','dc_imp','dc_energ']
-
         read_value = self.read_input_from_hdf(subgrp=self.lda_data,things_to_read=things_to_read)
         return read_value
 
@@ -259,51 +251,17 @@ class SumkLDA:
 
         if (with_Sigma):
             stmp = self.add_dc()
-            beta = self.Sigma_imp[0].mesh.beta        #override beta if Sigma is present
+            beta = self.Sigma_imp[0].mesh.beta        # override beta if Sigma is present
 
-#
-#        if (self.G_upfold is None):
-#            # first setting up of G_upfold
-#            BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ]
-#            gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ]
-#            a_list = [a for a,al in gf_struct]
-#            if (with_Sigma):                     #take the mesh from Sigma if necessary
-#                glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct]
-#            else:
-#                glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
-#            self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
-#            self.G_upfold.zero()
-#            self.G_upfold_id = self.G_upfold.copy()
-#            self.G_upfold_id << iOmega_n
-#
-#        GFsize = [ gf.N1 for sig,gf in self.G_upfold]
-#        unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib]
-#                               for ib in range(self.n_spin_blocks_gf[self.SO]) ] )
-#
-#        if ((not unchangedsize)or(self.G_upfold.mesh.beta!=beta)):
-#            BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ]
-#            gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ]
-#            a_list = [a for a,al in gf_struct]
-#            if (with_Sigma):
-#                glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct]
-#            else:
-#                glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
-#            self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
-#            self.G_upfold.zero()
-#            self.G_upfold_id = self.G_upfold.copy()
-#            self.G_upfold_id << iOmega_n
-#
-###
-# FIXME PS Remove commented out code above if this works
         # Do we need to set up G_upfold?
-        set_up_G_upfold = False
+        set_up_G_upfold = False # assume not
-        if self.G_upfold == None:
+        if self.G_upfold == None: # yes if not G_upfold provided
             set_up_G_upfold = True
-        else:
+        else: # yes if inconsistencies present in existing G_upfold
             GFsize = [ gf.N1 for sig,gf in self.G_upfold]
             unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib]
                                    for ib in range(self.n_spin_blocks_gf[self.SO]) ] )
-            if ((not unchangedsize)or(self.G_upfold.mesh.beta!=beta)): set_up_G_upfold = True
+            if ( (not unchangedsize) or (self.G_upfold.mesh.beta != beta) ): set_up_G_upfold = True
 
         # Set up G_upfold
         if set_up_G_upfold:
@@ -316,13 +274,9 @@ class SumkLDA:
                 glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
             self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
             self.G_upfold.zero()
-            self.G_upfold_id = self.G_upfold.copy()
-            self.G_upfold_id << iOmega_n
-###
 
+        self.G_upfold << iOmega_n
         idmat = [numpy.identity(self.n_orbitals[ik,ntoi[bl]],numpy.complex_) for bl in bln]
-
-        self.G_upfold << self.G_upfold_id
         M = copy.deepcopy(idmat)
         for ibl in range(self.n_spin_blocks_gf[self.SO]):
             ind = ntoi[bln[ibl]]
@@ -868,33 +822,6 @@ class SumkLDA:
         return self.chemical_potential
 
 
-#FIXME NOT USED!
-    def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01):
-
-        def F(mu):
-            #gnonint = self.nonint_G(beta=beta,mu=mu)
-            gnonint = self.extract_G_loc(mu=mu,with_Sigma=False)
-
-            if (orb is None):
-                dens = 0.0
-                for ish in range(self.n_inequiv_corr_shells):
-                    dens += gnonint[ish].total_density()
-            else:
-                dens = gnonint[orb].total_density()
-
-            return dens
-
-
-        self.chemical_potential = dichotomy.dichotomy(function = F,
-                                      x_init = self.chemical_potential, y_value = dens_req,
-                                      precision_on_y = precision, delta_x=0.5,
-                                      max_loops = 100, x_name="chemical_potential", y_name= "Local Density",
-                                      verbosity = 3)[0]
-
-        return self.chemical_potential
-
-
-
     def extract_G_loc(self, mu=None, with_Sigma = True):
         """
         extracts the local downfolded Green function at the chemical potential of the class.
@@ -1073,6 +1000,32 @@ class SumkLDA:
 # FIXME LEAVE UNDOCUMENTED
 ################
 
+    def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01):
+
+        def F(mu):
+            #gnonint = self.nonint_G(beta=beta,mu=mu)
+            gnonint = self.extract_G_loc(mu=mu,with_Sigma=False)
+
+            if (orb is None):
+                dens = 0.0
+                for ish in range(self.n_inequiv_corr_shells):
+                    dens += gnonint[ish].total_density()
+            else:
+                dens = gnonint[orb].total_density()
+
+            return dens
+
+
+        self.chemical_potential = dichotomy.dichotomy(function = F,
+                                      x_init = self.chemical_potential, y_value = dens_req,
+                                      precision_on_y = precision, delta_x=0.5,
+                                      max_loops = 100, x_name="chemical_potential", y_name= "Local Density",
+                                      verbosity = 3)[0]
+
+        return self.chemical_potential
+
+
+
     def find_dc(self,orb,guess,dens_mat,dens_req=None,precision=0.01):
         """Searches for DC in order to fulfill charge neutrality.
            If dens_req is given, then DC is set such that the LOCAL charge of orbital

python/sumk_lda_tools.py

@@ -242,8 +242,8 @@ class SumkLDATools(SumkLDA):
         Reads the data for the partial projectors from the HDF file
         """
 
-        thingstoread = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
+        things_to_read = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
-        read_value = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = thingstoread)
+        read_value = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = things_to_read)
         return read_value
 
 
@@ -253,8 +253,8 @@ class SumkLDATools(SumkLDA):
 
         assert hasattr(self,"Sigma_imp"), "Set Sigma First!!"
 
-        #thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
+        #things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
-        #read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data, thingstoread=thingstoread)
+        #read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data, things_to_read=things_to_read)
         read_value = self.read_par_proj_input_from_hdf()
         if not read_value: return read_value
         if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)
@@ -347,12 +347,13 @@ class SumkLDATools(SumkLDA):
             ATTENTION: Many things from the original input file are are overwritten!!!"""
 
         assert hasattr(self,"Sigma_imp"), "Set Sigma First!!"
-        thingstoread = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
+        things_to_read = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
-        read_value = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=thingstoread)
+        read_value = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=things_to_read)
         if not read_value: return read_value
 
         if fermi_surface: ishell=None
 
+        # FIXME CAN REMOVE?
         # print hamiltonian for checks:
         if ((self.SP==1)and(self.SO==0)):
             f1=open('hamup.dat','w')
@@ -422,7 +423,7 @@ class SumkLDATools(SumkLDA):
                             for sig,gf in S: Akw[sig][ik,0] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) * (M[1]-M[0])
                         else:
                             for sig,gf in S: Akw[sig][ik,iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
-                            Akw[sig][ik,iom] += ik*shift                       # shift Akw for plotting in xmgrace
+                            Akw[sig][ik,iom] += ik*shift                       # shift Akw for plotting in xmgrace -- REMOVE
 
 
             else:
@@ -433,6 +434,7 @@ class SumkLDATools(SumkLDA):
                     for sig,gf in tmp: tmp[sig] << self.downfold_pc(ik,ir,ishell,sig,S[sig],gf)
                     Gproj += tmp
 
+                # FIXME NEED TO READ IN ROTMAT_ALL FROM PARPROJ SUBGROUP, REPLACE ROTLOC WITH ROTLOC_ALL
                 # TO BE FIXED:
                 # rotate to local frame
                 #if (self.use_rotations):
@@ -506,7 +508,7 @@ class SumkLDATools(SumkLDA):
 
                         f.close()
 
-
+    # FIXME MOVE OUT OF HERE! THIS IS TEXT FILE READING!
     def constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
         """Uses Data from files to construct Sigma (or GF)  on the real axis."""
 
@@ -572,6 +574,12 @@ class SumkLDATools(SumkLDA):
                 ar = HDFArchive(filename)
                 SigmaME = ar[hdf_dataset]
                 del ar
+
+            #OTHER SOLUTION FIXME
+            #else:
+            #    SigmaME=0
+            #SigmaME = mpi.broadcast..
+
                 # we need some parameters to construct Sigma on other nodes
                 omega_min=SigmaME.mesh.omega_min
                 omega_max=SigmaME.mesh.omega_max
@@ -600,8 +608,8 @@ class SumkLDATools(SumkLDA):
            The theta-projectors are used, hence case.parproj data is necessary"""
 
 
-        #thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
+        #things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
-        #read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data,thingstoread=thingstoread)
+        #read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data,things_to_read=things_to_read)
         read_value = self.read_par_proj_input_from_hdf()
         if not read_value: return read_value
         if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)

python/symmetry.py

@@ -43,8 +43,8 @@ class Symmetry:
            """
 
         assert type(hdf_file)==StringType,"hdf_file must be a filename"; self.hdf_file = hdf_file
-        thingstoread = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
+        things_to_read = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
-        for it in thingstoread: exec "self.%s = 0"%it
+        for it in things_to_read: setattr(self,it,0)
 
         if (mpi.is_master_node()):
             #Read the stuff on master:
@@ -54,12 +54,12 @@ class Symmetry:
             else:
                 ar2 = ar[subgroup]
 
-            for it in thingstoread: exec "self.%s = ar2['%s']"%(it,it)
+            for it in things_to_read: setattr(self,it,ar2[it])
             del ar2
             del ar
 
-        #broadcasting
+        # Broadcasting
-        for it in thingstoread: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
+        for it in things_to_read: setattr(self,it,mpi.bcast(getattr(self,it)))
 
         # now define the mapping of orbitals:
         # self.map[iorb]=jorb gives the permutation of the orbitals as given in the list, when the
@@ -135,7 +135,7 @@ class Symmetry:
                                                         self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
 
 
-# This does not what it is supposed to do, check how this should work:
+# Markus: This does not what it is supposed to do, check how this should work (keep for now)
 #        if ((self.SO==0) and (self.SP==0)):
 #            # add time inv:
             #mpi.report("Add time inversion")