pwtools.io.read_cpmd_scf

pwtools.io.read_cpmd_scf = <pwtools.io.ReadFactory object>

Read CPMD SCF (single point) run ouput.

Parameters:

  • filename (str) – Name of the file to parse.

  • **kwds (keywords args) – passed to the parser class (e.g. units=…)

Returns:

ret

Return type:

Structure (SCF runs) or Trajectory (MD-like runs)