et209d
/
grogu
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

bunch of new "flags" and streamlined printing

Browse Source
class-solution
Daniel Pozsar 2 months ago
parent d1b235b636
commit 29b893830a
1 changed files with 87 additions and 13 deletions
Show Stats Download Patch File Download Diff File

104
src/grogu_magn/io.py
Unescape View File

@ -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("DMI: ", pair["D"])
print("Symmetric-anisotropy: ", pair["J_S"])
print("J: ", pair["J"].flatten())
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)"
)
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("Isotropic: ", pair["J_iso"], " # Tr[J] / 3")
print("")
print("DMI: ", pair["D"], " # Dx, Dy, Dz")
print("")
print(
"Symmetric-anisotropy: ",
pair["J_S"],
" # J_S = J - J_iso * I ––> Jxx, Jyy, Jxy, Jxz, Jyz",
)
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(
"================================================================================================================================================================"
)

Write Preview
Loading…
Cancel
Save