"""X-ray absorption spectroscopy (XAS)"""
[docs]
def main():
from ase2sprkkr.sprkkr.calculator import SPRKKR
import os
print("Starting SPRKKR calculation...")
# Initialize calculator
calculator = SPRKKR()
# Set input parameters
print("Setting up input parameters...")
calculator.input_parameters = "xas"
calculator.input_parameters.CONTROL.DATASET = "Fe"
calculator.input_parameters.TASK.IT = 1
calculator.input_parameters.TASK.FRAMETET = 90.0
calculator.input_parameters.TASK.FRAMEPHI = 45.0
try:
potential_file = os.path.join(os.path.dirname(os.path.abspath(__file__)), "Fe.pot_new")
result = calculator.calculate( # noqa: F841
potential=potential_file,
print_output=True,
output_file=os.path.join(os.path.dirname(os.path.abspath(__file__)), "Fe_XAS.out"),
)
except Exception as e:
print(f"Error during calculation: {str(e)}")
raise
return 0
if __name__ == "__main__":
main()