Minor clean up.

python/converters/wien2k_converter.py

@@ -41,8 +41,8 @@ class Wien2kConverter(ConverterTools):
         """
 
         assert type(filename)==StringType, "Please provide the DFT files' base name as a string."
-        if hdf_filename is None: hdf_filename = filename
-        self.hdf_file = hdf_filename+'.h5'
+        if hdf_filename is None: hdf_filename = filename+'.h5'
+        self.hdf_file = hdf_filename
         self.dft_file = filename+'.ctqmcout'
         self.symmcorr_file = filename+'.symqmc'
         self.parproj_file = filename+'.parproj'

python/sumk_dft.py

@@ -845,31 +845,6 @@ class SumkDFT:
 # FIXME LEAVE UNDOCUMENTED
 ################
 
-    # FIXME Merge with calc_mu?
-    def calc_mu_nonint(self, dens_req, orb = None, precision = 0.01):
-
-        def F(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_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 = "Total Density",
-                                         verbosity = 3)[0]
-
-        return self.chemical_potential
-
-
     def calc_dc_for_density(self,orb,dc_init,dens_mat,density=None,precision=0.01):
         """Searches for DC in order to fulfill charge neutrality.
            If density is given, then DC is set such that the LOCAL charge of orbital

python/sumk_dft_tools.py

@@ -40,6 +40,16 @@ class SumkDFTTools(SumkDFT):
                           misc_data=misc_data)
 
 
+    def read_parproj_input_from_hdf(self):
+        """
+        Reads the data for the partial projectors from the HDF file
+        """
+
+        things_to_read = ['dens_mat_below','n_parproj','proj_mat_all','rot_mat_all','rot_mat_all_time_inv']
+        value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
+        return value_read
+
+
     def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
 
         delta_om = (om_max-om_min)/(n_om-1)
@@ -115,19 +125,6 @@ class SumkDFTTools(SumkDFT):
                             f.close()
 
 
-
-
-    def read_parproj_input_from_hdf(self):
-        """
-        Reads the data for the partial projectors from the HDF file
-        """
-
-        things_to_read = ['dens_mat_below','n_parproj','proj_mat_all','rot_mat_all','rot_mat_all_time_inv']
-        value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
-        return value_read
-
-
-
     def dos_partial(self,broadening=0.01):
         """calculates the orbitally-resolved DOS"""
 
@@ -218,11 +215,8 @@ class SumkDFTTools(SumkDFT):
                             f.close()
 
 
-
-
     def spaghettis(self,broadening,shift=0.0,plot_range=None, ishell=None, invert_Akw=False, fermi_surface=False):
-        """ Calculates the correlated band structure with a real-frequency self energy.
-            ATTENTION: Many things from the original input file are overwritten!!!"""
+        """ Calculates the correlated band structure with a real-frequency self energy."""
 
         assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
         things_to_read = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all']
@@ -233,26 +227,6 @@ class SumkDFTTools(SumkDFT):
 
         # FIXME CAN REMOVE?
         # print hamiltonian for checks:
-        if self.SP == 1 and self.SO == 0:
-            f1=open('hamup.dat','w')
-            f2=open('hamdn.dat','w')
-
-            for ik in range(self.n_k):
-                for i in range(self.n_orbitals[ik,0]):
-                    f1.write('%s    %s\n'%(ik,self.hopping[ik,0,i,i].real))
-                for i in range(self.n_orbitals[ik,1]):
-                    f2.write('%s    %s\n'%(ik,self.hopping[ik,1,i,i].real))
-                f1.write('\n')
-                f2.write('\n')
-            f1.close()
-            f2.close()
-        else:
-            f=open('ham.dat','w')
-            for ik in range(self.n_k):
-                for i in range(self.n_orbitals[ik,0]):
-                    f.write('%s    %s\n'%(ik,self.hopping[ik,0,i,i].real))
-                f.write('\n')
-            f.close()
 
 
         #=========================================
@@ -451,6 +425,31 @@ class SumkDFTTools(SumkDFT):
 
         return dens_mat
 
+
+    def print_hamiltonian(self):
+        """ Print Hamiltonian for checks."""
+        if self.SP == 1 and self.SO == 0:
+            f1=open('hamup.dat','w')
+            f2=open('hamdn.dat','w')
+
+            for ik in range(self.n_k):
+                for i in range(self.n_orbitals[ik,0]):
+                    f1.write('%s    %s\n'%(ik,self.hopping[ik,0,i,i].real))
+                for i in range(self.n_orbitals[ik,1]):
+                    f2.write('%s    %s\n'%(ik,self.hopping[ik,1,i,i].real))
+                f1.write('\n')
+                f2.write('\n')
+            f1.close()
+            f2.close()
+        else:
+            f=open('ham.dat','w')
+            for ik in range(self.n_k):
+                for i in range(self.n_orbitals[ik,0]):
+                    f.write('%s    %s\n'%(ik,self.hopping[ik,0,i,i].real))
+                f.write('\n')
+            f.close()
+
+
 # ----------------- transport -----------------------
 
     def read_transport_input_from_hdf(self):