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
