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

pwtools