Commit 66dbcd9b authored by sponce's avatar sponce

Phonon spectral function. From Eq. 16 of PRB 9, 4733 (1974)



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13672 c92efa57-630b-4861-b058-cf58834340f0
parent 3c6ad6d0
......@@ -349,8 +349,12 @@
DO imode = 1, nmodes
!
wq = wf (imode, iq)
a_all(iw,iq) = a_all(iw,iq) + abs( gammai_all(imode,iq,iw) ) / pi / &
( ( ww - wq - gammar_all (imode,iq,iw) + gamma0 (imode))**two + (gammai_all(imode,iq,iw) )**two )
!a_all(iw,iq) = a_all(iw,iq) + abs( gammai_all(imode,iq,iw) ) / pi / &
! ( ( ww - wq - gammar_all (imode,iq,iw) + gamma0 (imode))**two + (gammai_all(imode,iq,iw) )**two )
! SP: From Eq. 16 of PRB 9, 4733 (1974)
! Also in Eq.2 of PRL 119, 017001 (2017).
a_all(iw,iq) = a_all(iw,iq) + ((2*wq)**2) * abs( gammai_all(imode,iq,iw) ) / pi / &
( ( ww**2 - wq**2 - 2 * wq * ( gammar_all (imode,iq,iw) + gamma0 (imode) ) )**two + (2 * wq * gammai_all(imode,iq,iw) )**two )
!
IF (mpime.eq.ionode_id) THEN
WRITE(iospectral_sup,'(2i9,2x,f12.5,2x,f12.5,2x,E22.14,2x,E22.14,2x,E22.14)') iq,&
......
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