Dear Chris Heard, I faced the same problem some time ago. I copy pasted a few routines from the various codes of the QE package and put together a sort of postprocessing tool.
I uploaded it for your reference here: https://gitorious.org/qe-stuff/enx/ It was somehow working for QE 5.0, but consider that it is the first piece of code that I ever wrote in Fortran. This means that the "AS IS" terms apply. I slightly changed a couple of things to make it compile with QE 5.1. I also changed CALL davcio (evc, nwordwfc, iunwfc, ik, - 1) to CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1) as it should be in QE 5.1 (as far as I know). The routine that calculates kinetic energy (and is fairly readable) is at line 235 of kinetic.f90. I haven't tested it, if you do please let me know! Best regards, Pietro On 08/01/2014 02:14 PM, Christopher Heard wrote: > Dear all, > > I am looking into the various contributions to the total energy of a system > after scf convergence, and the output gives the Hartree, Ewald, xc, smearing > and "one-electron" contributions. > > I hope to separate it further, so I can isolate the kinetic energy, for > example, and it seems that in the code there is such a separation before > grouping terms together in the output, judging by the total energy subroutine: > > > =============================================== > SUBROUTINE total_energy( edft ) > > TYPE (dft_energy_type) :: edft > > eself = edft%eself > epseu = edft%epseu > ent = edft%ent > enl = edft%enl > evdw = edft%evdw > esr = edft%esr > ekin = edft%ekin > vxc = edft%vxc > ehti = edft%ehti > ehte = edft%ehte > self_ehte = edft%self_ehte > self_exc = edft%self_exc > self_vxc = edft%self_vxc > exc = edft%exc > eht = edft%eht > > etot = ekin + eht + epseu + enl + exc + evdw - ent > ! > edft%etot = etot > > RETURN > END SUBROUTINE total_energy > ============================================== > > > Is there a way which avoids having the output energies grouped together in > the way they are by default? > > > Many thanks, > > > Chris Heard > Chemical Physics, > Chalmers University of Technology, > G?teborg, Sweden > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Pietro Bonfa' - PhD student Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni" Viale delle Scienze 7A 43124 Parma - Italy
