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Koopmans to Yambo (k2y)

Convert your Koopmans eigenvalues data into yambo-readable ndb.QP databases. This tool is mainly used to interface kcw.x results and yambo, e.g. for BSE calculations. This allows to skip heavy GW calculations. It can also be used to print the k-points needed by yambo to compute koopmans eigenvalues via interpolation (effectively skipping any additional Koopmans run).

The examples folder contains some usage examples for the code:

  • 01_generate_ndbQP.py: generate the ndb.QP starting from ns.db1, a template ndb.QP and koopmans output file;
  • 02_generate_ndbQP_aiida.py: generate the ndb.QP SinglefileData starting from a YamboCalculation and a KcwCalculation;
  • 03_produce_kpoints.py: print the list of kpoints to be interpolated in koopmans;

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Repository for Koopmans to Yambo interface (and viceversa)

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