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pw2wannier90: Reduce number of mp_sum calls in compute_amn.
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Jae-Mo Lihm
parent
7f1f9a7dba
commit
0ae7440395
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@ -3446,7 +3446,6 @@ SUBROUTINE compute_amn
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!-----------------------------------------------------------------------
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!!
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!! In the collinear case, n_proj and n_wannier are always the same.
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!!
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!! In the noncollinear case,
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!! 1) standalone mode: n_proj is the number of spinor projections.
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!! n_wannier = n_proj, but is never used here.
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@ -3454,10 +3453,19 @@ SUBROUTINE compute_amn
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!! n_wannier = 2 * n_proj
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!! (For the standalone mode, n_wannier used only in SCDM projections.)
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!!
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!! library mode for noncollinear spinor projection is not working.
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!!
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!! nocolin: we have half as many projections g(r) defined as wannier
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!! functions. We project onto (1,0) (ie up spin) and then onto
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!! (0,1) to obtain num_wann projections. jry
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!!
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!-----------------------------------------------------------------------
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!
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USE io_global, ONLY : stdout, ionode
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USE kinds, ONLY : DP
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USE io_global, ONLY : stdout, ionode
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USE mp, ONLY : mp_sum, mp_barrier
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USE mp_world, ONLY : world_comm
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USE mp_pools, ONLY : intra_pool_comm
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USE klist, ONLY : nkstot, xk, ngk, igk_k
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USE wvfct, ONLY : nbnd, npwx
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USE control_flags, ONLY : gamma_only
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@ -3467,46 +3475,42 @@ SUBROUTINE compute_amn
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USE uspp, ONLY : nkb, vkb
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USE becmod, ONLY : bec_type, becp, calbec, &
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allocate_bec_type, deallocate_bec_type
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USE wannier
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USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau
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USE uspp_param, ONLY : upf
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USE mp_pools, ONLY : intra_pool_comm
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USE mp, ONLY : mp_sum
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USE noncollin_module,ONLY : noncolin, npol
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USE gvecw, ONLY : gcutw
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USE constants, ONLY : eps6
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USE wannier
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!
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IMPLICIT NONE
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!
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INTEGER, EXTERNAL :: find_free_unit
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!
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COMPLEX(DP) :: amn, zdotc,amn_tmp,fac(2)
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COMPLEX(DP) :: zdotc,amn_tmp,fac(2)
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real(DP):: ddot
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COMPLEX(DP), ALLOCATABLE :: amn(:, :)
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COMPLEX(DP), ALLOCATABLE :: sgf(:,:)
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INTEGER :: ik, npw, ibnd, ibnd1, iw,i, ikevc, nt, ipol
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CHARACTER (len=9) :: cdate,ctime
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CHARACTER (len=60) :: header
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LOGICAL :: any_uspp, opnd, exst,spin_z_pos, spin_z_neg
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INTEGER :: istart
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!nocolin: we have half as many projections g(r) defined as wannier
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! functions. We project onto (1,0) (ie up spin) and then onto
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! (0,1) to obtain num_wann projections. jry
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!call read_gf_definition.....> this is done at the beging
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!
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CALL start_clock( 'compute_amn' )
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any_uspp =any (upf(1:ntyp)%tvanp)
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!
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any_uspp = ANY(upf(1:ntyp)%tvanp)
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!
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ALLOCATE(amn(num_bands, n_proj))
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ALLOCATE(sgf(npwx,n_proj))
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ALLOCATE(gf_spinor(2*npwx, n_proj))
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ALLOCATE(sgf_spinor(2*npwx, n_proj))
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!
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IF (wan_mode=='library') ALLOCATE(a_mat(num_bands, n_wannier, iknum))
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!
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IF (wan_mode=='standalone') THEN
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iun_amn = find_free_unit()
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IF (ionode) OPEN (unit=iun_amn, file=trim(seedname)//".amn",form='formatted')
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ENDIF
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!
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WRITE(stdout,'(a,i8)') ' AMN: iknum = ',iknum
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!
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IF (wan_mode=='standalone') THEN
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@ -3518,15 +3522,11 @@ SUBROUTINE compute_amn
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ENDIF
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ENDIF
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!
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ALLOCATE( sgf(npwx,n_proj))
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ALLOCATE( gf_spinor(2*npwx,n_proj))
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ALLOCATE( sgf_spinor(2*npwx,n_proj))
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!
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IF (any_uspp) THEN
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CALL allocate_bec_type(nkb, n_proj, becp)
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ENDIF
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!
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DO ik = 1, iknum
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WRITE (stdout,'(i8)',advance='no') ik
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IF( MOD(ik,10) == 0 ) WRITE (stdout,*)
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@ -3563,62 +3563,47 @@ SUBROUTINE compute_amn
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else
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CALL s_psi (npwx, npw, n_proj, gf, sgf)
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endif
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ELSE
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!if (noncolin) then
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! sgf_spinor(:,:) = gf_spinor
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!else
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sgf(:,:) = gf(:,:)
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!endif
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sgf(:,:) = gf(:,:)
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ENDIF
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! ===============================
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! Note
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! gf, gf_spinor: used only to run s_psi. Not used after here.
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! sgf_spinor: Used if noncolin && uspp
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! sgf: Used otherwise.
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! ===============================
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! TODO: mp_sum reduce
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!
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amn = (0.0_dp,0.0_dp)
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!
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IF(noncolin) THEN
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DO iw = 1, n_proj
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spin_z_pos=.false.;spin_z_neg=.false.
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spin_z_pos = .FALSE.
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spin_z_neg = .FALSE.
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!
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! detect if spin quantisation axis is along z
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IF((abs(spin_qaxis(1,iw)-0.0d0)<eps6).and.(abs(spin_qaxis(2,iw)-0.0d0)<eps6) &
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.and.(abs(spin_qaxis(3,iw)-1.0d0)<eps6)) then
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spin_z_pos=.true.
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spin_z_pos = .TRUE.
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ELSEIF(abs(spin_qaxis(1,iw)-0.0d0)<eps6.and.abs(spin_qaxis(2,iw)-0.0d0)<eps6 &
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.and.abs(spin_qaxis(3,iw)+1.0d0)<eps6) THEN
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spin_z_neg=.true.
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spin_z_neg = .TRUE.
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ENDIF
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!
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IF (spin_z_pos .OR. spin_z_neg) THEN
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!
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IF (spin_z_pos) THEN
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ipol = (3-spin_eig(iw))/2
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ELSE
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ipol = (3+spin_eig(iw))/2
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ENDIF
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istart = (ipol-1)*npwx + 1
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!
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ibnd1 = 0
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DO ibnd = 1,nbnd
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DO ibnd = 1, nbnd
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IF (excluded_band(ibnd)) CYCLE
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IF(spin_z_pos) THEN
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ipol=(3-spin_eig(iw))/2
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ELSE
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ipol=(3+spin_eig(iw))/2
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ENDIF
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istart = (ipol-1)*npwx + 1
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amn=(0.0_dp,0.0_dp)
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ibnd1 = ibnd1+1
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!
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IF (any_uspp) THEN
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amn = zdotc(npw, evc(1, ibnd), 1, sgf_spinor(1, iw), 1)
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amn = amn + zdotc(npw, evc(npwx+1, ibnd), 1, sgf_spinor(npwx+1, iw), 1)
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amn_tmp = zdotc(npw, evc(1, ibnd), 1, sgf_spinor(1, iw), 1)
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amn_tmp = amn_tmp + zdotc(npw, evc(npwx+1, ibnd), 1, sgf_spinor(npwx+1, iw), 1)
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ELSE
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amn = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1)
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ENDIF
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CALL mp_sum(amn, intra_pool_comm)
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ibnd1=ibnd1+1
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IF (wan_mode=='standalone') THEN
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IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw, ik, amn
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ELSEIF (wan_mode=='library') THEN
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a_mat(ibnd1,iw+n_proj*(ipol-1),ik) = amn
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ELSE
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CALL errore('compute_amn',' value of wan_mode not recognised',1)
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amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1)
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ENDIF
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amn(ibnd1, iw) = amn_tmp
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ENDDO ! ibnd
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ELSE ! .NOT. (spin_z_pos .OR. spin_z_neg)
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! general routine
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@ -3633,30 +3618,20 @@ SUBROUTINE compute_amn
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fac(2)=(1.0_dp/sqrt(1-spin_qaxis(3,iw)))*cmplx(spin_qaxis(1,iw),spin_qaxis(2,iw),dp)
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ENDIF
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ibnd1 = 0
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DO ibnd = 1,nbnd
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DO ibnd = 1, nbnd
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IF (excluded_band(ibnd)) CYCLE
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amn=(0.0_dp,0.0_dp)
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DO ipol=1,npol
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ibnd1 = ibnd1+1
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!
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DO ipol = 1, npol
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istart = (ipol-1)*npwx + 1
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amn_tmp=(0.0_dp,0.0_dp)
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IF (any_uspp) THEN
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amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf_spinor(istart,iw),1)
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CALL mp_sum(amn_tmp, intra_pool_comm)
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amn=amn+amn_tmp
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amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf_spinor(istart,iw),1)
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amn(ibnd1, iw) = amn(ibnd1, iw) + amn_tmp
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ELSE
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amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1)
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CALL mp_sum(amn_tmp, intra_pool_comm)
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amn=amn+fac(ipol)*amn_tmp
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amn_tmp = zdotc(npw,evc(istart,ibnd),1,sgf(1,iw),1)
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amn(ibnd1, iw) = amn(ibnd1, iw) + amn_tmp * fac(ipol)
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ENDIF
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ENDDO
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ibnd1=ibnd1+1
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IF (wan_mode=='standalone') THEN
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IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw, ik, amn
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ELSEIF (wan_mode=='library') THEN
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a_mat(ibnd1,iw+n_proj*(ipol-1),ik) = amn
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ELSE
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CALL errore('compute_amn',' value of wan_mode not recognised',1)
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ENDIF
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ENDDO ! ibnd
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ENDIF ! spin_z_pos .OR. spin_z_neg
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ENDDO ! iw
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@ -3665,27 +3640,50 @@ SUBROUTINE compute_amn
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ibnd1 = 0
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DO ibnd = 1,nbnd
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IF (excluded_band(ibnd)) CYCLE
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ibnd1 = ibnd1 + 1
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!
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IF (gamma_only) THEN
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amn = 2.0_dp*ddot(2*npw,evc(1,ibnd),1,sgf(1,iw),1)
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IF (gstart==2) amn = amn - real(conjg(evc(1,ibnd))*sgf(1,iw))
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amn_tmp = 2.0_dp*ddot(2*npw,evc(1,ibnd),1,sgf(1,iw),1)
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IF (gstart==2) amn_tmp = amn_tmp - real(conjg(evc(1,ibnd))*sgf(1,iw))
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ELSE
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amn = zdotc(npw,evc(1,ibnd),1,sgf(1,iw),1)
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ENDIF
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CALL mp_sum(amn, intra_pool_comm)
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ibnd1=ibnd1+1
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IF (wan_mode=='standalone') THEN
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IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw, ik, amn
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ELSEIF (wan_mode=='library') THEN
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a_mat(ibnd1,iw,ik) = amn
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ELSE
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CALL errore('compute_amn',' value of wan_mode not recognised',1)
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amn_tmp = zdotc(npw,evc(1,ibnd),1,sgf(1,iw),1)
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ENDIF
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amn(ibnd1, iw) = amn_tmp
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ENDDO ! ibnd
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ENDDO ! iw
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ENDIF ! noncolin
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!
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CALL mp_sum(amn, intra_pool_comm)
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!
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! Write amn to file or save to a_mat
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!
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IF (wan_mode == 'standalone') THEN
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DO iw = 1, n_proj
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ibnd1 = 0
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DO ibnd = 1, nbnd
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IF (excluded_band(ibnd)) CYCLE
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ibnd1 = ibnd1 + 1
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IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw, ik, amn(ibnd1, iw)
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ENDDO
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ENDDO
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ELSEIF (wan_mode=='library') THEN
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DO iw = 1, n_proj
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ibnd1 = 0
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DO ibnd = 1, nbnd
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IF (excluded_band(ibnd)) CYCLE
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ibnd1 = ibnd1 + 1
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a_mat(ibnd1, iw, ik) = amn(ibnd1, iw)
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ENDDO
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ENDDO
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ENDIF
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!
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ENDDO ! k-points
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!
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DEALLOCATE (sgf,csph, gf_spinor, sgf_spinor)
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DEALLOCATE(sgf)
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DEALLOCATE(csph)
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DEALLOCATE(sgf_spinor)
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DEALLOCATE(gf_spinor)
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DEALLOCATE(amn)
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!
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IF(any_uspp) THEN
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CALL deallocate_bec_type (becp)
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