bunch of new "flags" and streamlined printing

src/grogu_magn/io.py

@@ -15,14 +15,18 @@ default_args = dict(
     kset=2,
     kdirs="xyz",
     ebot=None,
+    automatic_ebot=False,
     eset=42,
     esetp=1000,
-    calculate_charge=True,
+    calculate_charge=False,
     charges=[],
-    parallel_solver_for_Gk=True,
+    parallel_solver_for_Gk=False,
+    parallel_size=None,
+    padawan_mode=True,
 )
 
 # parser = ArgumentParser()
+
 # parser.add_argument('--input'   , dest = 'infile' , default=None                       , help = 'Input file name')
 # parser.add_argument('--output'  , dest = 'outfile', default=None                       , help = 'Output file name')
 
@@ -31,6 +35,7 @@ default_args = dict(
 # parser.add_argument('--ebot'    , dest = 'ebot'   , default  = None        , type=float, help = 'Bottom energy of the contour')
 # parser.add_argument('--eset'    , dest = 'eset'   , default  = 42          , type=int  , help = 'Number of energy points on the contour')
 # parser.add_argument('--eset-p'  , dest = 'esetp'  , default  = 1000        , type=int  , help = 'Parameter tuning the distribution on the contour')
+
 # cmd_line_args = parser.parse_args()
 
 
@@ -107,6 +112,9 @@ def print_parameters(simulation_parameters):
     if simulation_parameters["calculate_charge"]:
         print("The calculated charge of the Hamiltonian in the quantization axes: ")
         print(simulation_parameters["charges"])
+        print(
+            "================================================================================================================================================================"
+        )
 
 
 def print_atoms_and_pairs(magnetic_entities, pairs):
@@ -173,20 +181,21 @@ def print_atoms_and_pairs(magnetic_entities, pairs):
             f"{pair['tags'][0]}        {pair['tags'][1]}        {pair['Ruc']}        d [Ang] {pair['dist']}"
         )
         # print magnetic parameters
-        print("Isotropic: ", pair["J_iso"])
+        print("Isotropic: ", pair["J_iso"], "        # Tr[J] / 3")
-        print("DMI: ", pair["D"])
+        print("")
-        print("Symmetric-anisotropy: ", pair["J_S"])
+        print("DMI: ", pair["D"], "        # Dx, Dy, Dz")
-        print("J: ", pair["J"].flatten())
+        print("")
-        print("Energies for debugging: ")
-        print(np.array(pair["energies"]))
         print(
-            "J_ii for debugging: (check if this is the same as in calculate_exchange_tensor)"
+            "Symmetric-anisotropy: ",
+            pair["J_S"],
+            "        # J_S = J - J_iso * I ––> Jxx, Jyy, Jxy, Jxz, Jyz",
         )
-        o1, o2, o3 = pair["energies"]
-        print(np.array([o2[-1], o3[0], o1[0]]))
-        print("Test J_xx = E(y,z) = E(z,y)")
-        print(o2[-1], o3[-1])
         print("")
+        print("J:        # Jxx, Jxy, Jxz, Jyx, Jyy, Jyz, Jzx, Jzy, Jzz")
+        print(pair["J"])
+        print(
+            "----------------------------------------------------------------------------------------------------------------------------------------------------------------"
+        )
 
     print(
         "================================================================================================================================================================"
@@ -223,3 +232,68 @@ def print_runtime_information(times):
     print(
         f"Calculate energies and magnetic components: {times['end_time'] - times['green_function_inversion_time']:.3f} s"
     )
+
+
+def print_job_description(simulation_parameters):
+    """_summary_
+
+    Args:
+        simulation_parameters (_type_): _description_
+    """
+
+    print(
+        "================================================================================================================================================================"
+    )
+    print("Input file: ")
+    print(simulation_parameters["infile"])
+    print("Output file: ")
+    print(simulation_parameters["outfile"])
+    print(
+        "Number of nodes in the parallel cluster: ",
+        simulation_parameters["parallel_size"],
+    )
+    if simulation_parameters["parallel_solver_for_Gk"]:
+        print("solver used for Greens function calculation: parallel")
+    else:
+        print("solver used for Greens function calculation: sequential")
+    print(
+        "================================================================================================================================================================"
+    )
+    print("Cell [Ang]: ")
+    print(simulation_parameters["cell"])
+    print(
+        "================================================================================================================================================================"
+    )
+    print("DFT axis: ")
+    print(simulation_parameters["scf_xcf_orientation"])
+    print("Quantization axis and perpendicular rotation directions:")
+    for ref in simulation_parameters["ref_xcf_orientations"]:
+        print(ref["o"], " --» ", ref["vw"])
+    print(
+        "================================================================================================================================================================"
+    )
+    print("Parameters for the contour integral:")
+    print("Number of k points: ", simulation_parameters["kset"])
+    print("k point directions: ", simulation_parameters["kdirs"])
+    if simulation_parameters["automatic_ebot"]:
+        print(
+            "Ebot: ",
+            simulation_parameters["ebot"],
+            "        WARNING: This was automatically determined!",
+        )
+    else:
+        print("Ebot: ", simulation_parameters["ebot"])
+    print("Eset: ", simulation_parameters["eset"])
+    print("Esetp: ", simulation_parameters["esetp"])
+    print(
+        "================================================================================================================================================================"
+    )
+    if simulation_parameters["calculate_charge"]:
+        print(
+            "Charge calculation required: True        WARNING: This causes a slowdown, because we have to use the complete Greens function!"
+        )
+    else:
+        print("Charge calculation required: False")
+    print(
+        "================================================================================================================================================================"
+    )