Document adga.py

adga.py

@@ -6,9 +6,19 @@ import os
 
 
 # TODO: Exceptions
-
-# TODO: Finish class discription
 class Adga(object):
+    """A class for abinitio DGA calculations.
+
+    This class uses the ADGA project to calculate the non-local self-energy in
+    the dynamical vertex approximation. It uses DMFT results from w2dynamics as
+    input. Multiple worm samples in the input file are supported.
+
+    The `jackknife` branch of the ADGA repository must be used. The
+    location of the abinitiodga executable and the symmetrize script are
+    assumed to be at `adga_root_path`/bin/abinitiodga and
+    `adga_root_path`/scripts/symmetrize.py respectively.
+    """
+
     def __init__(self, adga_root_path, adga_config_file_name,
                  two_particle_greens_function_file_name):
         self.executable = adga_root_path + "/bin/abinitiodga"
@@ -36,9 +46,14 @@ class Adga(object):
                                 for value_group in value_groups])
         return worm_sample_generator
 
-    # TODO: Write more detailed docstring
     def __call__(self, two_particle_greens_function):
-        """Return the self-energy of the 2-particle Green's function."""
+        """Return the self-energy of the 2-particle Green's function.
+
+        Write the 2-particle Green's function to the file g4iw.hdf5,
+        which is used as an input file for the symmetrize.py script.
+        Then do the abinitio DGA calculation and return the non-local
+        self-energy as a 3D numpy array depending on k_x, k_y and
+        omega."""
 
         g2 = two_particle_greens_function
         # Write g2 to g4iw.hdf5/worm-001

main.py

@@ -11,16 +11,16 @@ if len(sys.argv) == 4:
     adga_config = sys.argv[2]
     two_particle_file = sys.argv[3]
 elif len(sys.argv) < 4:
-    print("""Command line argument missing. Please specify the ADGA root
-          directory, the configuration file and the 2-particle Green's function
-          file""")
+    print("Command line argument missing.")
+    print("""Please specify the ADGA root directory, the configuration file and
+          the 2-particle Green's function file""")
     sys.exit(1)
 else:
-    print("""Too many command line arguments. Please specify only the ADGA root
-          directory, the configuration file and the 2-particle Green's function
-          file""")
+    print("Too many command line arguments.")
+    print("""Please specify only the ADGA root directory, the configuration
+          file and the 2-particle Green's function file""")
     sys.exit(2)
-    
+
 abinitio_dga = adga.Adga(adga_root, adga_config, two_particle_file)
 x_generator = abinitio_dga.get_worm_sample_generator()
 n = abinitio_dga.n_worm_samples