pwtools.pwscf.atspec_str¶
- pwtools.pwscf.atspec_str(symbols, masses, pseudos)[source]¶
Convenience function to make a string for the ATOMIC_SPECIES section of a pw.x input file.
- Parameters:
symbols (sequence of strings with atom symbols, (natoms,))
masses (sequence of floats (natoms,) w/ atom masses)
pseudos (sequence of strings (natoms,) w/ pseudopotential file names)
- Return type:
string
Examples
>>> print pwscf.atspec_str(['Al', 'N'], ['1.23', '2.34'], ['Al.UPF', 'N.UPF']) Al 1.23 Al.UPF N 2.34 N.UPF