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qe_auger_patch.diff
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diff -Naru ../PH.orig/check_initial_status.f90 ./check_initial_status.f90
--- ../PH.orig/check_initial_status.f90 2018-12-28 13:25:24.286418398 -0800
+++ ./check_initial_status.f90 2018-12-28 13:28:35.870977000 -0800
@@ -142,6 +142,13 @@
x_q(:,1)=xq(:)
lgamma_iq(1)=lgamma
!
+ ELSE IF (elph_yambo) then !KK: added to avoid last_q error
+ nqs = 1
+ last_q = 1
+ ALLOCATE(x_q(3,1))
+ ALLOCATE(lgamma_iq(1))
+ x_q(:,1)=xq(:)
+ lgamma_iq(1)=lgamma
END IF
!
! Save the mesh of q and the control flags on file
diff -Naru ../PH.orig/do_phonon.f90 ./do_phonon.f90
--- ../PH.orig/do_phonon.f90 2018-12-28 13:25:24.287231000 -0800
+++ ./do_phonon.f90 2018-12-28 13:28:35.873030000 -0800
@@ -39,8 +39,8 @@
USE YAMBO, ONLY : elph_yambo
! YAMBO <
!
- USE elph_tetra_mod, ONLY : elph_tetra, elph_tetra_lambda, elph_tetra_gamma
- USE elph_scdft_mod, ONLY : elph_scdft
+ !USE elph_tetra_mod, ONLY : elph_tetra, elph_tetra_lambda, elph_tetra_gamma
+ !USE elph_scdft_mod, ONLY : elph_scdft
IMPLICIT NONE
!
@@ -117,13 +117,14 @@
ELSEIF( elph_simple ) THEN
CALL elphsum_simple()
ELSEIF( elph_yambo ) THEN
- CALL elph_yambo_eval_and_IO()
- ELSEIF(elph_tetra == 1) THEN
- CALL elph_tetra_lambda()
- ELSEIF(elph_tetra == 2) THEN
- CALL elph_tetra_gamma()
- ELSEIF(elph_tetra == 3) THEN
- CALL elph_scdft()
+ CALL elph_write_KK()
+ !CALL elph_yambo_eval_and_IO()
+ !ELSEIF(elph_tetra == 1) THEN
+ ! CALL elph_tetra_lambda()
+ !ELSEIF(elph_tetra == 2) THEN
+ ! CALL elph_tetra_gamma()
+ !ELSEIF(elph_tetra == 3) THEN
+ ! CALL elph_scdft()
ELSE
CALL elphsum()
END IF
diff -Naru ../PH.orig/elphon.f90 ./elphon.f90
--- ../PH.orig/elphon.f90 2018-12-28 13:25:24.288162735 -0800
+++ ./elphon.f90 2018-12-28 13:28:35.875229000 -0800
@@ -57,9 +57,9 @@
if(dvscf_star%basis.eq.'cartesian') then
write(stdout,*) 'Setting patterns to identity'
- u=(0.d0,0.d0)
+ u=CMPLX(0.d0,0.d0)
do irr=1,3*nat
- u(irr,irr)=(1.d0,0.d0)
+ u(irr,irr)=CMPLX(1.d0,0.d0)
enddo
endif
!
@@ -203,12 +203,6 @@
IF ( ntyp.NE.ntyp_ .OR. nat.NE.nat_ .OR.ibrav_.NE.ibrav .OR. &
ABS ( celldm_ (1) - celldm (1) ) > 1.0d-5) &
CALL errore ('readmat', 'inconsistent data', 1)
- IF ( ibrav_ == 0 ) THEN
- READ (iudyn, '(a)') line
- READ (iudyn, '(a)') line
- READ (iudyn, '(a)') line
- READ (iudyn, '(a)') line
- END IF
DO nt = 1, ntyp
READ (iudyn, * ) i, atm, amass_
IF ( nt.NE.i .OR. ABS (amass_ - amu_ry*amass (nt) ) > 1.0d-5) &
@@ -287,7 +281,7 @@
USE buffers, ONLY : get_buffer
USE uspp, ONLY : vkb
USE el_phon, ONLY : el_ph_mat, el_ph_mat_rec, el_ph_mat_rec_col, &
- comp_elph, done_elph, elph_nbnd_min, elph_nbnd_max
+ comp_elph, done_elph
USE modes, ONLY : u
USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc
USE control_ph, ONLY : trans, current_iq
@@ -296,7 +290,7 @@
USE mp_bands, ONLY: intra_bgrp_comm, ntask_groups
USE mp_pools, ONLY: npool
USE mp, ONLY: mp_sum
- USE elph_tetra_mod, ONLY : elph_tetra
+ !USE elph_tetra_mod, ONLY : elph_tetra
USE eqv, ONLY : dvpsi, evq
USE qpoint, ONLY : nksq, ikks, ikqs, nksqtot
@@ -315,15 +309,15 @@
tg_psic(:,:), aux2(:,:)
INTEGER :: v_siz, incr
COMPLEX(DP), EXTERNAL :: zdotc
- integer :: ibnd_fst, ibnd_lst
+ !integer :: ibnd_fst, ibnd_lst
!
- if(elph_tetra == 0) then
- ibnd_fst = 1
- ibnd_lst = nbnd
- else
- ibnd_fst = elph_nbnd_min
- ibnd_lst = elph_nbnd_max
- end if
+ !if(elph_tetra == 0) then
+ ! ibnd_fst = 1
+ ! ibnd_lst = nbnd
+ !else
+ ! ibnd_fst = elph_nbnd_min
+ ! ibnd_lst = elph_nbnd_max
+ !end if
!
IF (.NOT. comp_elph(irr) .OR. done_elph(irr)) RETURN
@@ -398,7 +392,7 @@
ENDIF
ENDIF
aux2=(0.0_DP,0.0_DP)
- DO ibnd = ibnd_fst, ibnd_lst, incr
+ DO ibnd = 1, nbnd, incr
IF ( dffts%have_task_groups ) THEN
CALL cft_wave_tg (ik, evc, tg_psic, 1, v_siz, ibnd, nbnd )
CALL apply_dpot(v_siz, tg_psic, tg_dv, 1)
@@ -415,8 +409,8 @@
!
! calculate elphmat(j,i)=<psi_{k+q,j}|dvscf_q*psi_{k,i}> for this pertur
!
- DO ibnd = ibnd_fst, ibnd_lst
- DO jbnd = ibnd_fst, ibnd_lst
+ DO ibnd = 1, nbnd
+ DO jbnd = 1, nbnd
elphmat (jbnd, ibnd, ipert) = zdotc (npwq, evq (1, jbnd), 1, &
dvpsi (1, ibnd), 1)
IF (noncolin) &
@@ -431,8 +425,8 @@
! save all e-ph matrix elements into el_ph_mat
!
DO ipert = 1, npe
- DO jbnd = ibnd_fst, ibnd_lst
- DO ibnd = ibnd_fst, ibnd_lst
+ DO jbnd = 1, nbnd
+ DO ibnd = 1, nbnd
el_ph_mat (ibnd, jbnd, ik, ipert + imode0) = elphmat (ibnd, jbnd, ipert)
el_ph_mat_rec (ibnd, jbnd, ik, ipert ) = elphmat (ibnd, jbnd, ipert)
ENDDO
@@ -441,16 +435,14 @@
ENDDO
!
done_elph(irr)=.TRUE.
- if(elph_tetra == 0) then
- IF (npool>1) THEN
- ALLOCATE(el_ph_mat_rec_col(nbnd,nbnd,nksqtot,npe))
- CALL el_ph_collect(npe,el_ph_mat_rec,el_ph_mat_rec_col,nksqtot,nksq)
- ELSE
- el_ph_mat_rec_col => el_ph_mat_rec
- ENDIF
- CALL ph_writefile('el_phon',current_iq,irr,ierr)
- IF (npool > 1) DEALLOCATE(el_ph_mat_rec_col)
- end if
+ IF (npool>1) THEN
+ ALLOCATE(el_ph_mat_rec_col(nbnd,nbnd,nksqtot,npe))
+ CALL el_ph_collect(npe,el_ph_mat_rec,el_ph_mat_rec_col,nksqtot,nksq)
+ ELSE
+ el_ph_mat_rec_col => el_ph_mat_rec
+ ENDIF
+ CALL ph_writefile('el_phon',current_iq,irr,ierr)
+ IF (npool > 1) DEALLOCATE(el_ph_mat_rec_col)
DEALLOCATE(el_ph_mat_rec)
!
DEALLOCATE (elphmat)
@@ -1138,7 +1130,156 @@
END SUBROUTINE elphsum_simple
-
+
+SUBROUTINE elph_write_KK()
+!-----------------------------------------------------
+ !-----------------------------------------------------------------------
+ !
+ USE kinds, ONLY : DP
+ USE constants, ONLY : pi, ry_to_cmm1, ry_to_ghz, rytoev, eps8
+ USE ions_base, ONLY : nat, ityp, tau
+ USE cell_base, ONLY : at, bg, ibrav
+ USE klist, ONLY: nks, xk, wk, nelec
+ USE symm_base, ONLY: s, irt, nsym, time_reversal, invs
+ USE lr_symm_base, ONLY : rtau, nsymq, irotmq, minus_q
+ USE wvfct, ONLY: nbnd, et
+ USE phcom
+ USE el_phon
+ USE mp_pools, ONLY : npool, me_pool
+ USE mp_world, ONLY : world_comm, mpime
+ USE mp, ONLY : mp_barrier
+ USE qpoint, ONLY : xq, nksq, ikks, ikqs
+ USE control_lr, ONLY : nbnd_occ
+ !USE control_ph, ONLY : lgamma !KK: not required
+ !
+ IMPLICIT NONE
+ !
+ !-- ESK
+ COMPLEX(DP), ALLOCATABLE :: g1_ESK(:,:,:,:), g1_ESKnu(:,:,:,:)
+ COMPLEX(DP), ALLOCATABLE :: g2_ESK(:,:,:,:,:), g2_ESKnu(:,:,:,:)
+ INTEGER :: ipol
+ INTEGER :: mypool
+ INTEGER :: ik, ibnd, jbnd, ipert, jpert, nu, mu, vu, i,k,j
+
+ CHARACTER(len=1024) :: epfilename1
+ CHARACTER(len=1024) :: epfilename2
+ !
+
+ WRITE (6, '(5x,"electron-phonon interaction ..."/)')
+ !
+ IF (npool > 1) CALL errore ('elphsum', 'pools and a2F not implemented', 1)
+ !IF (npool > 14) CALL errore ('elphsum', 'HP: npool too large', 1)
+ !
+ !mypool=mpime+1
+ !if (mypool < 15) then
+ !-- ESK
+ !HP: reorder to decrease memory: only small matrices remain in memory
+ ALLOCATE(g1_ESK(3*nat,nbnd,nbnd,nksq),g1_ESKnu(3*nat,nbnd,nbnd,nksq))
+ ALLOCATE(g2_ESK(3*nat,3*nat,nbnd,nbnd,nksq),g2_ESKnu(3*nat,nbnd,nbnd,nksq))
+
+ do ik = 1, nksq
+
+ write (epfilename1,'(A9,I0.2,A4)') "epmat1.ik", ik,".dat"
+ write (epfilename2,'(A9,I0.2,A4)') "epmat2.ik", ik,".dat"
+
+ open(823, file=epfilename1,form='formatted')
+ write(823,'(a)') 'ik | ibnd | jbnd | nu | omega(nu) (meV) | REAL(g1(nu,ibnd,jbnd,ik)) | IMAG(g1(nu,ibnd,jbnd,ik)) '
+
+ open(824, file=epfilename2,form='formatted')
+ write(824,'(a)') 'ik | ibnd | jbnd | nu | omega(nu) (meV) | g2(nu,ibnd,jbnd,ik) '
+
+ do ibnd = 1, nbnd
+ do jbnd = 1, nbnd
+ !-- ESK: This does not take into account symmetries between degenerate phonon modes..
+ !-- However, the sum of squares of degenerate modes is the same. Once all phonon modes are summed,.
+ !-- the difference does not matter..
+ !--------------------KK-----------------------!
+ ! Need to average matrix elements over
+ ! degenerate electron and phonon modes
+ ! **Important for looking at individual modes
+ ! but doesn't matter when summed as ESK states
+ ! Here we average over degenerate phonon modes
+ ! by assuming a maximum of three degenerate modes
+
+ !----------------KK---------------------------!
+
+ !------------------------ESK-------------------!
+ do jpert = 1, 3 * nat
+ g1_ESK(jpert, ibnd, jbnd, ik) = CMPLX(0.0_DP,0.0_DP)
+ do ipert = 1, 3 * nat
+ g1_ESK(jpert, ibnd, jbnd, ik) = g1_ESK(jpert, ibnd, jbnd, ik) + u(jpert,ipert)*conjg (el_ph_mat (jbnd, ibnd, ik, ipert))
+ enddo !jpert
+ enddo !ipert
+ enddo !jbnd
+ enddo !ibnd
+
+ do ibnd = 1, nbnd
+ do jbnd = 1, nbnd
+ do jpert = 1, 3 * nat
+ do ipert = 1, 3 * nat
+ g2_ESK (ipert, jpert, ibnd, jbnd, ik) = conjg (el_ph_mat (jbnd, ibnd, ik, ipert) ) * &
+ el_ph_mat (jbnd, ibnd, ik, jpert)
+ enddo
+ enddo
+ ! go from pattern to cartesian
+ call symdyn_munu_new (g2_ESK(:,:,ibnd,jbnd,ik), u, xq, s, invs, rtau, irt, at, &
+ bg, nsymq, nat, irotmq, minus_q)
+ enddo
+ enddo
+ enddo
+
+ g1_ESKnu(:,:,:,:) = cmplx(0.0_DP,0.0_DP)
+ g2_ESKnu(:,:,:,:) = cmplx(0.0_DP,0.0_DP)
+
+
+ do ik=1, nksq
+
+ do ibnd = 1, nbnd
+ do jbnd = 1, nbnd
+ do nu = 1, nmodes
+ do mu = 1, nmodes
+ do vu = 1, nmodes
+ ! 0.5 factor is due to 1/2Mw.
+ g2_ESKnu(nu,ibnd,jbnd,ik) = g2_ESKnu(nu,ibnd,jbnd,ik) + &
+ conjg(dyn(mu,nu))*g2_ESK(mu,vu,ibnd,jbnd,ik)*dyn(vu,nu)*0.5
+ enddo
+ enddo
+ if (w2(nu) > 0) then
+ write(824,'(4i6, f15.9, e20.10)') ik,ibnd,jbnd,nu,1.0e3*sqrt(w2(nu))*rytoev,real(g2_ESKnu(nu,ibnd,jbnd,ik))
+ else
+ write(824,'(4i6, f15.9, e20.10)') ik,ibnd,jbnd,nu,0,real(g2_ESKnu(nu,ibnd,jbnd,ik))
+ endif
+ enddo
+ enddo
+ enddo
+
+ do ibnd = 1, nbnd
+ do jbnd = 1, nbnd
+ do nu = 1, nmodes
+ do mu = 1, nmodes
+ ! 0.5 factor is due to 1/2Mw.
+ g1_ESKnu(nu,ibnd,jbnd,ik) = g1_ESKnu(nu,ibnd,jbnd,ik) + &
+ conjg(dyn(mu,nu))*g1_ESK(mu,ibnd,jbnd,ik)*SQRT(0.5_DP)
+ enddo
+ if (w2(nu) > 0) then
+ write(823,'(4i6, f15.9, e20.10, e20.10)') ik,ibnd,jbnd,nu,1.0e3*sqrt(w2(nu))*rytoev, real(g1_ESKnu(nu,ibnd,jbnd,ik)), aimag(g1_ESKnu(nu,ibnd,jbnd,ik))
+ else
+ write(823,'(4i6, f15.9, e20.10, e20.10)') ik,ibnd,jbnd,nu,0, real(g1_ESKnu(nu,ibnd,jbnd,ik)), aimag(g1_ESKnu(nu,ibnd,jbnd,ik))
+ endif
+ enddo
+ enddo
+ enddo
+ close(823)
+ close(824)
+ enddo !ik
+ !end if !mypool
+ !------------------------ESK-------------------!
+
+ call mp_barrier(world_comm)
+ RETURN
+
+END SUBROUTINE elph_write_KK
+
!-----------------------------------------------------------------------
FUNCTION dos_ef (ngauss, degauss, ef, et, wk, nks, nbnd)
!-----------------------------------------------------------------------