JxcResult

class ase2sprkkr.outputs.readers.jxc.JxcResult(input_parameters, calculator, directory, output_file=None, input_file=None)[source]

JXC task provides access to the generated JXC output file. It provides access to exchange couplings, exchange tensors, and Dzyaloshinski-Moriya vectors, using the jxc, dij and dmi properties. Not all of them may be present in the output, depending on the settings of the JXC task.

Class hierarchy

Inheritance diagram of ase2sprkkr.outputs.readers.jxc.JxcResult

Constructor

__init__(input_parameters, calculator, directory, output_file=None, input_file=None)

property dmi_filename[source]: Dzyaloshinski-Moriya vectors file name

property dmi[source]: Dzyaloshinski-Moriya vectors.

property dij_filename[source]: Exchange tensors file name

property dij[source]: Exchange tensors.

property jxc_filename[source]: Exchange couplings file name

property jxc[source]: Exchange couplings.

property output_values

write_uppasd_files(directory=None, jxc_file='jfile.dat', dmi_file='dmfile.dat', pos_file='posfile.dat', mom_file='momfile.dat', inpsd_file='inpsd.dat', **kwargs)[source]: Write the computed exchange couplings, exchange tensors and Dzyaloshinski-Moriya vectors to UppASD input files in the specified directory.

run_uppasd(executable='uppasd', directory=None, jxc_file='jfile.dat', dmi_file='dmfile.dat', pos_file='posfile.dat', mom_file='momfile.dat', inpsd_file='inpsd.dat', **kwargs)[source]