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Update the not_epw_comp test-farm to be in line with QE.

This commit is contained in:
Samuel Ponce 2019-11-18 12:27:47 +01:00
parent 3d6cfbc605
commit a5488f6eec
3 changed files with 575 additions and 102 deletions
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4
test-suite/not_epw_comp/do_phonon.f90
View File

@ -33,7 +33,7 @@ SUBROUTINE do_phonon(auxdyn)
USE disp, ONLY : nqs
USE control_ph, ONLY : epsil, trans, qplot, only_init, &
only_wfc, rec_code, where_rec
USE el_phon, ONLY : elph, elph_mat, elph_simple
USE el_phon, ONLY : elph, elph_mat, elph_simple, elph_epa
!
! YAMBO >
USE YAMBO, ONLY : elph_yambo
@ -116,6 +116,8 @@ SUBROUTINE do_phonon(auxdyn)
CALL elphsum_wannier(iq)
ELSEIF( elph_simple ) THEN
CALL elphsum_simple()
ELSEIF( elph_epa ) THEN
CALL elphfil_epa(iq)
ELSEIF( elph_yambo ) THEN
CALL elph_yambo_eval_and_IO()
ELSEIF(elph_tetra == 1) THEN

499
test-suite/not_epw_comp/elphon.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2015 Quantum ESPRESSO group
! Copyright (C) 2001-2018 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -18,6 +18,7 @@ SUBROUTINE elphon()
USE ions_base, ONLY : nat, ntyp => nsp, ityp, tau, amass
USE gvecs, ONLY: doublegrid
USE fft_base, ONLY : dfftp, dffts
USE fft_interfaces, ONLY : fft_interpolate
USE noncollin_module, ONLY : nspin_mag, noncolin, m_loc
USE lsda_mod, ONLY : nspin
USE uspp, ONLY: okvan
@ -87,7 +88,7 @@ SUBROUTINE elphon()
ALLOCATE (dvscfins (dffts%nnr, nspin_mag , npert(irr)) )
DO is = 1, nspin_mag
DO ipert = 1, npe
CALL cinterpolate (dvscfin(1,is,ipert),dvscfins(1,is,ipert),-1)
CALL fft_interpolate (dfftp, dvscfin(:,is,ipert), dffts, dvscfins(:,is,ipert))
ENDDO
ENDDO
ELSE
@ -203,6 +204,12 @@ SUBROUTINE readmat (iudyn, ibrav, celldm, nat, ntyp, ityp, omega, &
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) &
@ -269,40 +276,47 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
! Calculation of the electron-phonon matrix elements el_ph_mat
! <\psi(k+q)|dV_{SCF}/du^q_{i a}|\psi(k)>
! Original routine written by Francesco Mauri
! Modified by A. Floris and I. Timrov to include Hubbard U (01.10.2018)
!
USE kinds, ONLY : DP
USE fft_base, ONLY : dffts
USE ions_base, ONLY : nat, ityp
USE control_flags, ONLY : iverbosity
USE wavefunctions, ONLY : evc
USE buffers, ONLY : get_buffer
USE klist, ONLY : xk, ngk, igk_k
USE lsda_mod, ONLY: lsda, current_spin, isk
USE lsda_mod, ONLY : lsda, current_spin, isk, nspin
USE noncollin_module, ONLY : noncolin, npol, nspin_mag
USE wvfct, ONLY : nbnd, npwx
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
USE modes, ONLY : u
USE units_ph, ONLY : iubar, lrbar, lrwfc, iuwfc
USE modes, ONLY : u, nmodes
USE units_ph, ONLY : iubar, lrbar, iundnsscf
USE units_lr, ONLY : iuwfc, lrwfc
USE control_ph, ONLY : trans, current_iq
USE ph_restart, ONLY : ph_writefile
USE spin_orb, ONLY : domag
USE mp_bands, ONLY : intra_bgrp_comm, ntask_groups
USE mp_pools, ONLY : npool
USE mp, ONLY: mp_sum
USE mp, ONLY : mp_sum, mp_bcast
USE mp_world, ONLY : world_comm
USE elph_tetra_mod, ONLY : elph_tetra
USE eqv, ONLY : dvpsi, evq
USE qpoint, ONLY : nksq, ikks, ikqs, nksqtot
USE control_lr, ONLY : lgamma
USE fft_helper_subroutines
USE ldaU, ONLY : lda_plus_u, Hubbard_lmax
USE ldaU_ph, ONLY : dnsscf_all_modes, dnsscf
USE io_global, ONLY : ionode, ionode_id
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: irr, npe, imode0
COMPLEX(DP), INTENT(IN) :: dvscfins (dffts%nnr, nspin_mag, npe)
! LOCAL variables
INTEGER :: npw, npwq
INTEGER :: nrec, ik, ikk, ikq, ipert, mode, ibnd, jbnd, ir, ig, &
INTEGER :: npw, npwq, nrec, ik, ikk, ikq, ipert, mode, ibnd, jbnd, ir, ig, &
ipol, ios, ierr
COMPLEX(DP) , ALLOCATABLE :: aux1 (:,:), elphmat (:,:,:), tg_dv(:,:), &
tg_psic(:,:), aux2(:,:)
@ -326,12 +340,35 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
el_ph_mat_rec=(0.0_DP,0.0_DP)
ALLOCATE (aux2(npwx*npol, nbnd))
incr=1
IF ( dffts%have_task_groups ) THEN
IF ( dffts%has_task_groups ) THEN
!
v_siz = dffts%nnr_tg
ALLOCATE( tg_dv ( v_siz, nspin_mag ) )
ALLOCATE( tg_psic( v_siz, npol ) )
incr = dffts%nproc2
incr = fftx_ntgrp(dffts)
!
ENDIF
!
! DFPT+U case
!
IF (lda_plus_u) THEN
!
! Allocate and re-read dnsscf_all_modes from file
!
ALLOCATE (dnsscf_all_modes(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat, nmodes))
dnsscf_all_modes = (0.d0, 0.d0)
IF (ionode) READ(iundnsscf,*) dnsscf_all_modes
CALL mp_bcast(dnsscf_all_modes, ionode_id, world_comm)
REWIND(iundnsscf)
!
! Check whether the re-read is correct
!
IF (iverbosity==1) CALL elphel_read_dnsscf_check()
!
! Allocate dnsscf
!
ALLOCATE (dnsscf(2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat, npe))
dnsscf = (0.d0, 0.d0)
!
ENDIF
!
@ -374,11 +411,16 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
mode = imode0 + ipert
! FIXME: .false. or .true. ???
CALL dvqpsi_us (ik, u (1, mode), .FALSE. )
!
! DFPT+U: calculate the bare derivative of the Hubbard potential in el-ph
!
IF (lda_plus_u) CALL dvqhub_barepsi_us (ik, u(1,mode))
!
ENDIF
!
! calculate dvscf_q*psi_k
!
IF ( dffts%have_task_groups ) THEN
IF ( dffts%has_task_groups ) THEN
IF (noncolin) THEN
CALL tg_cgather( dffts, dvscfins(:,1,ipert), tg_dv(:,1))
IF (domag) THEN
@ -392,7 +434,7 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
ENDIF
aux2=(0.0_DP,0.0_DP)
DO ibnd = ibnd_fst, ibnd_lst, incr
IF ( dffts%have_task_groups ) THEN
IF ( dffts%has_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)
CALL cft_wave_tg (ik, aux2, tg_psic, -1, v_siz, ibnd, nbnd)
@ -403,9 +445,16 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
ENDIF
ENDDO
dvpsi=dvpsi+aux2
!
CALL adddvscf (ipert, ik)
!
! DFPT+U: add to dvpsi the scf part of the perturbed Hubbard potential
!
IF (lda_plus_u) THEN
dnsscf(:,:,:,:,ipert) = dnsscf_all_modes(:,:,:,:,mode)
CALL adddvhubscf (ipert, ik)
ENDIF
!
! calculate elphmat(j,i)=<psi_{k+q,j}|dvscf_q*psi_{k,i}> for this pertur
!
DO ibnd = ibnd_fst, ibnd_lst
@ -449,15 +498,98 @@ SUBROUTINE elphel (irr, npe, imode0, dvscfins)
DEALLOCATE (elphmat)
DEALLOCATE (aux1)
DEALLOCATE (aux2)
IF ( dffts%have_task_groups ) THEN
IF ( dffts%has_task_groups ) THEN
DEALLOCATE( tg_dv )
DEALLOCATE( tg_psic )
ENDIF
!
IF (lda_plus_u) THEN
DEALLOCATE (dnsscf_all_modes)
DEALLOCATE (dnsscf)
ENDIF
!
RETURN
!
END SUBROUTINE elphel
!
!-----------------------------------------------------------------------
!------------------------------------------------------------------------
SUBROUTINE elphel_read_dnsscf_check()
!
! DFPT+U: This subroutine checks whether dnsscf_all_modes was
! read correctly from file.
!
USE kinds, ONLY : DP
USE ions_base, ONLY : nat, ityp
USE modes, ONLY : u, nmodes
USE lsda_mod, ONLY : nspin
USE ldaU, ONLY : Hubbard_l, is_hubbard, Hubbard_lmax
USE ldaU_ph, ONLY : dnsscf_all_modes
USE io_global, ONLY : stdout
!
IMPLICIT NONE
!
COMPLEX(DP), ALLOCATABLE :: dnsscf_all_modes_cart(:,:,:,:,:)
INTEGER :: na_icart, nah, is, m1, m2, na, icart, nt, na_icar, imode
!
ALLOCATE(dnsscf_all_modes_cart (2*Hubbard_lmax+1, 2*Hubbard_lmax+1, nspin, nat, nmodes))
dnsscf_all_modes_cart = (0.d0, 0.d0)
!
! Transform dnsscf_all_modes from pattern to cartesian coordinates
!
DO na_icart = 1, 3*nat
DO imode = 1, nmodes
DO nah = 1, nat
nt = ityp(nah)
IF (is_hubbard(nt)) THEN
DO is = 1, nspin
DO m1 = 1, 2*Hubbard_l(nt) + 1
DO m2 = 1, 2*Hubbard_l(nt) + 1
!
dnsscf_all_modes_cart (m1, m2, is, nah, na_icart) = &
dnsscf_all_modes_cart (m1, m2, is, nah, na_icart) + &
dnsscf_all_modes (m1, m2, is, nah, imode) * &
CONJG(u(na_icart,imode))
!
ENDDO
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
ENDDO
!
! Write dnsscf in cartesian coordinates
!
WRITE(stdout,*)
WRITE(stdout,*) 'DNS_SCF SYMMETRIZED IN CARTESIAN COORDINATES'
!
DO na = 1, nat
DO icart = 1, 3
WRITE( stdout,'(a,1x,i2,2x,a,1x,i2)') 'displaced atom L =', na, 'ipol=', icart
na_icart = 3*(na-1) + icart
DO nah = 1, nat
nt = ityp(nah)
IF (is_hubbard(nt)) THEN
DO is = 1, nspin
WRITE(stdout,'(a,1x,i2,2x,a,1x,i2)') ' Hubbard atom', nah, 'spin', is
DO m1 = 1, 2*Hubbard_l(nt) + 1
WRITE(stdout,'(14(f15.10,1x))') dnsscf_all_modes_cart (m1,:,is,nah,na_icart)
ENDDO
ENDDO
ENDIF
ENDDO
ENDDO
ENDDO
WRITE(stdout,*)
!
DEALLOCATE(dnsscf_all_modes_cart)
!
RETURN
!
END SUBROUTINE elphel_read_dnsscf_check
!------------------------------------------------------------------------
!------------------------------------------------------------------------
SUBROUTINE elphsum ( )
!-----------------------------------------------------------------------
!
@ -481,14 +613,13 @@ SUBROUTINE elphsum ( )
USE modes, ONLY : u, nirr
USE dynmat, ONLY : dyn, w2
USE io_global, ONLY : stdout, ionode, ionode_id
USE xml_io_base, ONLY : create_directory
USE mp_pools, ONLY : my_pool_id, npool, kunit
USE mp_images, ONLY : intra_image_comm
USE mp, ONLY : mp_bcast
USE control_ph, ONLY : tmp_dir_phq, xmldyn, current_iq
USE save_ph, ONLY : tmp_dir_save
USE io_files, ONLY : prefix, tmp_dir, seqopn
USE io_files, ONLY : prefix, tmp_dir, seqopn, create_directory
!
USE lr_symm_base, ONLY : minus_q, nsymq, rtau
USE qpoint, ONLY : xq, nksq
USE control_lr, ONLY : lgamma
@ -523,7 +654,7 @@ SUBROUTINE elphsum ( )
COMPLEX(DP) :: dyn22(3*nat,3*nat)
!
INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, &
vu, ngauss1, nsig, iuelph, ios, i,k,j, ii, jj
vu, ngauss1, iuelph, ios, i,k,j, ii, jj
INTEGER :: nkBZ, nti, ntj, ntk, nkr, itemp1, itemp2, nn, &
qx,qy,qz,iq,jq,kq
INTEGER, ALLOCATABLE :: eqBZ(:), sBZ(:)
@ -559,13 +690,12 @@ SUBROUTINE elphsum ( )
IF (.NOT.exst) CALL create_directory( elph_dir )
WRITE (6, '(5x,"electron-phonon interaction ..."/)')
ngauss1 = 0
nsig =el_ph_nsigma
ALLOCATE(xk_collect(3,nkstot))
ALLOCATE(deg(nsig))
ALLOCATE(effit(nsig))
ALLOCATE(dosfit(nsig))
ALLOCATE(deg(el_ph_nsigma))
ALLOCATE(effit(el_ph_nsigma))
ALLOCATE(dosfit(el_ph_nsigma))
IF (npool==1) THEN
!
@ -645,7 +775,7 @@ SUBROUTINE elphsum ( )
etfit_dist => etfit
#endif
!
do isig=1,nsig
do isig=1,el_ph_nsigma
!
! recalculate Ef = effit and DOS at Ef N(Ef) = dosfit using dense grid
! for value "deg" of gaussian broadening
@ -726,7 +856,7 @@ SUBROUTINE elphsum ( )
nk1,nk2,nk3, nks_real, xk_collect, 2, nkBZ, eqBZ, sBZ)
END IF
!
allocate (gf(3*nat,3*nat,nsig))
allocate (gf(3*nat,3*nat,el_ph_nsigma))
gf = (0.0d0,0.0d0)
!
wqa = 1.0d0/nkfit
@ -776,7 +906,7 @@ SUBROUTINE elphsum ( )
!
CALL clinear(nk1,nk2,nk3,nti,ntj,ntk,point,noint)
!
do isig = 1, nsig
do isig = 1, el_ph_nsigma
degauss1 = deg(isig)
do ik=1,nkfit
etk = etfit(ibnd,eqkfit(ik)+nksfit*(ispin-1)/2)
@ -803,10 +933,10 @@ SUBROUTINE elphsum ( )
deallocate (etfit)
deallocate (eqBZ, sBZ)
!
allocate (gam(3*nat,nsig), lamb(3*nat,nsig))
allocate (gam(3*nat,el_ph_nsigma), lamb(3*nat,el_ph_nsigma))
lamb(:,:) = 0.0d0
gam (:,:) = 0.0d0
do isig= 1,nsig
do isig= 1, el_ph_nsigma
do nu = 1,3*nat
gam(nu,isig) = 0.0d0
do mu = 1, 3 * nat
@ -841,7 +971,7 @@ SUBROUTINE elphsum ( )
enddo !nu
enddo ! isig
!
do isig= 1,nsig
do isig= 1,el_ph_nsigma
WRITE (6, 9000) deg(isig), ngauss1
WRITE (6, 9005) dosfit(isig), effit(isig) * rytoev
do nu=1,3*nat
@ -855,10 +985,10 @@ SUBROUTINE elphsum ( )
open(unit=12, file=TRIM(name), form='formatted', status='unknown', &
iostat=ios)
write(12, "(5x,3f14.6,2i6)") xq(1),xq(2),xq(3), nsig, 3*nat
write(12, "(5x,3f14.6,2i6)") xq(1),xq(2),xq(3), el_ph_nsigma, 3*nat
write(12, "(6e14.6)") (w2(i), i=1,3*nat)
do isig= 1,nsig
do isig= 1, el_ph_nsigma
WRITE (12, 9000) deg(isig), ngauss1
WRITE (12, 9005) dosfit(isig), effit(isig) * rytoev
do nu=1,3*nat
@ -878,7 +1008,7 @@ SUBROUTINE elphsum ( )
!
call star_q (xq, at, bg, nsym, s, invs, nq, sxq, isq, imq, .TRUE. )
!
do isig=1,nsig
do isig=1,el_ph_nsigma
name=TRIM(elph_dir)//'a2Fq2r.'// TRIM(int_to_char(50 + isig)) &
//'.'//TRIM(int_to_char(current_iq))
if (ionode) then
@ -1180,7 +1310,7 @@ SUBROUTINE elphsum_simple
REAL(DP), PARAMETER :: eps = 20_dp/ry_to_cmm1 ! eps = 20 cm^-1, in Ry
!
INTEGER :: ik, ikk, ikq, isig, ibnd, jbnd, ipert, jpert, nu, mu, &
vu, ngauss1, nsig, iuelph, ios, irr
vu, ngauss1, iuelph, ios, irr
INTEGER :: nmodes
REAL(DP) :: weight, w0g1, w0g2, w0gauss, wgauss, degauss1, dosef, &
ef1, phase_space, lambda, gamma
@ -1218,7 +1348,7 @@ SUBROUTINE elphsum_simple
CALL errore ('elphsum_simple', 'opening file '//filelph, ABS (ios) )
IF (ionode) THEN
WRITE (iuelph, '(3f15.8,2i8)') xq, nsig, 3 * nat
WRITE (iuelph, '(3f15.8,2i8)') xq, el_ph_nsigma, 3 * nat
WRITE (iuelph, '(6e14.6)') (w2 (nu) , nu = 1, nmodes)
ENDIF
@ -1354,6 +1484,305 @@ SUBROUTINE elphsum_simple
END SUBROUTINE elphsum_simple
!-----------------------------------------------------------------------
SUBROUTINE elphfil_epa(iq)
!-----------------------------------------------------------------------
!
! EPA (electron-phonon-averaged) approximation
! Writes electron-phonon matrix elements to a file
! Written by Georgy Samsonidze on 2015-01-28
!
! Adv. Energy Mater. 2018, 1800246
! doi:10.1002/aenm.201800246
! https://doi.org/10.1002/aenm.201800246
!
!-----------------------------------------------------------------------
USE cell_base, ONLY : ibrav, alat, omega, tpiba, at, bg
USE disp, ONLY : nq1, nq2, nq3, nqs, x_q, wq, lgamma_iq
USE dynmat, ONLY : dyn, w2
USE el_phon, ONLY : el_ph_mat, done_elph
USE fft_base, ONLY : dfftp, dffts, dfftb
USE gvect, ONLY : ngm_g, ecutrho
USE io_global, ONLY : ionode, ionode_id
USE ions_base, ONLY : nat, nsp, atm, ityp, tau
USE kinds, ONLY : DP
USE klist, ONLY : xk, wk, nelec, nks, nkstot, ngk
USE lsda_mod, ONLY : nspin, isk
USE modes, ONLY : nirr, nmodes, npert, npertx, u, t, tmq, &
name_rap_mode, num_rap_mode
USE lr_symm_base, ONLY : irgq, nsymq, irotmq, rtau, gi, gimq, &
minus_q, invsymq
USE mp, ONLY : mp_bcast, mp_sum
USE mp_images, ONLY : intra_image_comm
USE mp_pools, ONLY : npool, intra_pool_comm
USE qpoint, ONLY : nksq, nksqtot, ikks, ikqs, eigqts
USE start_k, ONLY : nk1, nk2, nk3, k1, k2, k3
USE symm_base, ONLY : s, invs, ft, nrot, nsym, nsym_ns, &
nsym_na, ft, sr, sname, t_rev, irt, time_reversal, &
invsym, nofrac, allfrac, nosym, nosym_evc, no_t_rev
USE wvfct, ONLY : nbnd, et, wg
USE gvecw, ONLY : ecutwfc
USE io_files, ONLY : prefix
IMPLICIT NONE
INTEGER, INTENT(IN) :: iq
INTEGER :: iuelph, ios, irr, ii, jj, kk, ll
character :: cdate*9, ctime*9, sdate*32, stime*32, &
stitle*32, myaccess*10, mystatus*7
CHARACTER(LEN=80) :: filelph
REAL(DP), ALLOCATABLE :: xk_collect(:,:), wk_collect(:)
REAL(DP), ALLOCATABLE :: et_collect(:,:), wg_collect(:,:)
INTEGER, ALLOCATABLE :: ngk_collect(:)
INTEGER, ALLOCATABLE :: ikks_collect(:), ikqs_collect(:)
COMPLEX(DP), ALLOCATABLE :: el_ph_mat_collect(:,:,:,:)
INTEGER :: ftau(3,48)
INTEGER, EXTERNAL :: find_free_unit, atomic_number
filelph = TRIM(prefix) // '.epa.k'
DO irr = 1, nirr
IF (.NOT. done_elph(irr)) RETURN
ENDDO
IF (iq .EQ. 1) THEN
myaccess = 'sequential'
mystatus = 'replace'
ELSE
myaccess = 'append'
mystatus = 'old'
ENDIF
IF (ionode) THEN
iuelph = find_free_unit()
OPEN(unit = iuelph, file = TRIM(filelph), form = 'unformatted', &
access = myaccess, status = mystatus, iostat = ios)
ELSE
iuelph = 0
ENDIF
CALL mp_bcast(ios, ionode_id, intra_image_comm)
CALL errore('elphfil_epa', 'opening file ' // filelph, ABS(ios))
IF (iq .EQ. 1) THEN
CALL date_and_tim(cdate, ctime)
WRITE(sdate, '(A2,"-",A3,"-",A4,21X)') cdate(1:2), cdate(3:5), cdate(6:9)
WRITE(stime, '(A8,24X)') ctime(1:8)
WRITE(stitle, '("EPA-Complex",21X)')
CALL cryst_to_cart(nqs, x_q, at, -1)
! write header
IF (ionode) THEN
WRITE(iuelph) stitle, sdate, stime
WRITE(iuelph) ibrav, nat, nsp, nrot, nsym, nsym_ns, nsym_na, &
ngm_g, nspin, nbnd, nmodes, nqs
WRITE(iuelph) nq1, nq2, nq3, nk1, nk2, nk3, k1, k2, k3
WRITE(iuelph) time_reversal, invsym, nofrac, allfrac, nosym, &
nosym_evc, no_t_rev
WRITE(iuelph) alat, omega, tpiba, nelec, ecutrho, ecutwfc
WRITE(iuelph) dfftp%nr1, dfftp%nr2, dfftp%nr3
WRITE(iuelph) dffts%nr1, dffts%nr2, dffts%nr3
WRITE(iuelph) dfftb%nr1, dfftb%nr2, dfftb%nr3
WRITE(iuelph) ((at(ii, jj), ii = 1, 3), jj = 1, 3)
WRITE(iuelph) ((bg(ii, jj), ii = 1, 3), jj = 1, 3)
WRITE(iuelph) (atomic_number(atm(ii)), ii = 1, nsp)
WRITE(iuelph) (ityp(ii), ii = 1, nat)
WRITE(iuelph) ((tau(ii, jj), ii = 1, 3), jj = 1, nat)
WRITE(iuelph) ((x_q(ii, jj), ii = 1, 3), jj = 1, nqs)
WRITE(iuelph) (wq(ii), ii = 1, nqs)
WRITE(iuelph) (lgamma_iq(ii), ii = 1, nqs)
ENDIF
CALL cryst_to_cart(nqs, x_q, bg, 1)
ENDIF
! collect data for current q-point
ALLOCATE(xk_collect(3, nkstot))
ALLOCATE(wk_collect(nkstot))
ALLOCATE(et_collect(nbnd, nkstot))
ALLOCATE(wg_collect(nbnd, nkstot))
ALLOCATE(ngk_collect(nkstot))
ALLOCATE(ikks_collect(nksqtot))
ALLOCATE(ikqs_collect(nksqtot))
ALLOCATE(el_ph_mat_collect(nbnd, nbnd, nksqtot, nmodes))
IF (npool > 1) THEN
CALL poolcollect(3, nks, xk, nkstot, xk_collect)
CALL poolcollect(1, nks, wk, nkstot, wk_collect)
CALL poolcollect(nbnd, nks, et, nkstot, et_collect)
CALL poolcollect(nbnd, nks, wg, nkstot, wg_collect)
CALL ipoolcollect(1, nks, ngk, nkstot, ngk_collect)
CALL jpoolcollect(1, nksq, ikks, nksqtot, ikks_collect)
CALL jpoolcollect(1, nksq, ikqs, nksqtot, ikqs_collect)
CALL el_ph_collect(nmodes, el_ph_mat, el_ph_mat_collect, nksqtot, nksq)
ELSE
xk_collect(1:3, 1:nks) = xk(1:3, 1:nks)
wk_collect(1:nks) = wk(1:nks)
et_collect(1:nbnd, 1:nks) = et(1:nbnd, 1:nks)
wg_collect(1:nbnd, 1:nks) = wg(1:nbnd, 1:nks)
ngk_collect(1:nks) = ngk(1:nks)
ikks_collect(1:nksq) = ikks(1:nksq)
ikqs_collect(1:nksq) = ikqs(1:nksq)
el_ph_mat_collect(1:nbnd, 1:nbnd, 1:nksq, 1:nmodes) = &
el_ph_mat(1:nbnd, 1:nbnd, 1:nksq, 1:nmodes)
ENDIF
CALL cryst_to_cart(nkstot, xk_collect, at, -1)
! write data for current q-point
IF (ionode) THEN
WRITE(iuelph) nsymq, irotmq, nirr, npertx, nkstot, nksqtot
WRITE(iuelph) minus_q, invsymq
WRITE(iuelph) (irgq(ii), ii = 1, 48)
WRITE(iuelph) (npert(ii), ii = 1, nmodes)
WRITE(iuelph) (((rtau(ii, jj, kk), ii = 1, 3), jj = 1, 48), &
kk = 1, nat)
WRITE(iuelph) ((gi(ii, jj), ii = 1, 3), jj = 1, 48)
WRITE(iuelph) (gimq(ii), ii = 1, 3)
WRITE(iuelph) ((u(ii, jj), ii = 1, nmodes), jj = 1, nmodes)
WRITE(iuelph) ((((t(ii, jj, kk, ll), ii = 1, npertx), &
jj = 1, npertx), kk = 1, 48), ll = 1, nmodes)
WRITE(iuelph) (((tmq(ii, jj, kk), ii = 1, npertx), &
jj = 1, npertx), kk = 1, nmodes)
WRITE(iuelph) (name_rap_mode(ii), ii = 1, nmodes)
WRITE(iuelph) (num_rap_mode(ii), ii = 1, nmodes)
WRITE(iuelph) (((s(ii, jj, kk), ii = 1, 3), jj = 1, 3), kk = 1, 48)
WRITE(iuelph) (invs(ii), ii = 1, 48)
! FIXME: should disappear
ftau(1,1:48) = NINT(ft(1,1:48)*dfftp%nr1)
ftau(2,1:48) = NINT(ft(2,1:48)*dfftp%nr2)
ftau(3,1:48) = NINT(ft(3,1:48)*dfftp%nr3)
WRITE(iuelph) ((ftau(ii, jj), ii = 1, 3), jj = 1, 48)
! end FIXME
WRITE(iuelph) ((ft(ii, jj), ii = 1, 3), jj = 1, 48)
WRITE(iuelph) (((sr(ii, jj, kk), ii = 1, 3), jj = 1, 3), kk = 1, 48)
WRITE(iuelph) (sname(ii), ii = 1, 48)
WRITE(iuelph) (t_rev(ii), ii = 1, 48)
WRITE(iuelph) ((irt(ii, jj), ii = 1, 48), jj = 1, nat)
WRITE(iuelph) ((xk_collect(ii, jj), ii = 1, 3), jj = 1, nkstot)
WRITE(iuelph) (wk_collect(ii), ii = 1, nkstot)
WRITE(iuelph) ((et_collect(ii, jj), ii = 1, nbnd), jj = 1, nkstot)
WRITE(iuelph) ((wg_collect(ii, jj), ii = 1, nbnd), jj = 1, nkstot)
WRITE(iuelph) (isk(ii), ii = 1, nkstot)
WRITE(iuelph) (ngk_collect(ii), ii = 1, nkstot)
WRITE(iuelph) (ikks_collect(ii), ii = 1, nksqtot)
WRITE(iuelph) (ikqs_collect(ii), ii = 1, nksqtot)
WRITE(iuelph) (eigqts(ii), ii = 1, nat)
WRITE(iuelph) (w2(ii), ii = 1, nmodes)
WRITE(iuelph) ((dyn(ii, jj), ii = 1, nmodes), jj = 1, nmodes)
WRITE(iuelph) ((((el_ph_mat_collect(ii, jj, kk, ll), ii = 1, nbnd), &
jj = 1, nbnd), kk = 1, nksqtot), ll = 1, nmodes)
CLOSE (unit = iuelph, status = 'keep')
ENDIF
CALL cryst_to_cart(nkstot, xk_collect, bg, 1)
DEALLOCATE(xk_collect)
DEALLOCATE(wk_collect)
DEALLOCATE(et_collect)
DEALLOCATE(wg_collect)
DEALLOCATE(ngk_collect)
DEALLOCATE(ikks_collect)
DEALLOCATE(ikqs_collect)
DEALLOCATE(el_ph_mat_collect)
RETURN
END SUBROUTINE elphfil_epa
!----------------------------------------------------------------------------
SUBROUTINE ipoolcollect( length, nks, f_in, nkstot, f_out )
!----------------------------------------------------------------------------
!
! ... as poolcollect, for an integer vector
!
USE mp_pools, ONLY : my_pool_id, npool, kunit, &
inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: length, nks, nkstot
! first dimension of arrays
! number of k-points per pool
! total number of k-points
INTEGER, INTENT(IN) :: f_in (length,nks)
! pool-distributed function
INTEGER, INTENT(OUT) :: f_out(length,nkstot)
! pool-collected function
!
INTEGER :: nbase, rest, nks1
!
nks1 = kunit * ( nkstot / kunit / npool )
!
rest = ( nkstot - nks1 * npool ) / kunit
!
IF ( ( my_pool_id + 1 ) <= rest ) nks1 = nks1 + kunit
!
IF (nks1.ne.nks) &
call errore('ipoolcollect','inconsistent number of k-points',1)
!
! ... calculates nbase = the position in the list of the first point that
! ... belong to this npool - 1
!
nbase = nks * my_pool_id
!
IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest * kunit
!
! copy the original points in the correct position of the list
!
f_out=0
f_out(:,nbase+1:nbase+nks) = f_in(:,1:nks)
!
CALL mp_sum( f_out, inter_pool_comm )
!
RETURN
!
END SUBROUTINE ipoolcollect
!----------------------------------------------------------------------------
SUBROUTINE jpoolcollect( length, nks, f_in, nkstot, f_out )
!----------------------------------------------------------------------------
!
! ... as ipoolcollect, without kunit and with an index shift
!
USE mp_pools, ONLY : my_pool_id, npool, kunit, &
inter_pool_comm, intra_pool_comm
USE mp, ONLY : mp_sum
!
IMPLICIT NONE
!
INTEGER, INTENT(IN) :: length, nks, nkstot
! first dimension of arrays
! number of k-points per pool
! total number of k-points
INTEGER, INTENT(IN) :: f_in (length,nks)
! pool-distributed function
INTEGER, INTENT(OUT) :: f_out(length,nkstot)
! pool-collected function
!
INTEGER :: nbase, rest, nks1
!
nks1 = ( nkstot / npool )
!
rest = ( nkstot - nks1 * npool )
!
IF ( ( my_pool_id + 1 ) <= rest ) nks1 = nks1 + 1
!
IF (nks1.ne.nks) &
call errore('jpoolcollect','inconsistent number of k-points',1)
!
! ... calculates nbase = the position in the list of the first point that
! ... belong to this npool - 1
!
nbase = nks * my_pool_id
!
IF ( ( my_pool_id + 1 ) > rest ) nbase = nbase + rest
!
! copy the original points in the correct position of the list
!
f_out=0
f_out(:,nbase+1:nbase+nks) = f_in(:,1:nks) + nbase * kunit
!
CALL mp_sum( f_out, inter_pool_comm )
!
RETURN
!
END SUBROUTINE jpoolcollect
!-----------------------------------------------------------------------
FUNCTION dos_ef (ngauss, degauss, ef, et, wk, nks, nbnd)
!-----------------------------------------------------------------------

142
test-suite/not_epw_comp/phq_readin.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2016 Quantum ESPRESSO group
! Copyright (C) 2001-2018 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
@ -17,17 +17,16 @@ SUBROUTINE phq_readin()
!
!
USE kinds, ONLY : DP
USE parameters, ONLY : nsx
USE ions_base, ONLY : nat, ntyp => nsp
USE mp, ONLY : mp_bcast
USE mp_world, ONLY : world_comm
USE ions_base, ONLY : amass, atm
USE input_parameters, ONLY : max_seconds, nk1, nk2, nk3, k1, k2, k3
USE check_stop, ONLY : max_seconds
USE start_k, ONLY : reset_grid
USE klist, ONLY : xk, nks, nkstot, lgauss, two_fermi_energies, ltetra
USE control_flags, ONLY : gamma_only, tqr, restart, lkpoint_dir, io_level, &
ts_vdw
USE funct, ONLY : dft_is_nonlocc, dft_is_hybrid
USE control_flags, ONLY : gamma_only, tqr, restart, io_level, &
ts_vdw, ldftd3, lxdm, isolve
USE funct, ONLY : dft_is_meta, dft_is_hybrid
USE uspp, ONLY : okvan
USE fixed_occ, ONLY : tfixed_occ
USE lsda_mod, ONLY : lsda, nspin
@ -43,42 +42,38 @@ SUBROUTINE phq_readin()
ext_recover, ext_restart, u_from_file, ldiag, &
search_sym, lqdir, electron_phonon, tmp_dir_phq, &
rec_code_read, qplot, only_init, only_wfc, &
low_directory_check
low_directory_check, nk1, nk2, nk3, k1, k2, k3
USE save_ph, ONLY : tmp_dir_save, save_ph_input_variables
USE gamma_gamma, ONLY : asr
USE partial, ONLY : atomo, nat_todo, nat_todo_input
USE output, ONLY : fildyn, fildvscf, fildrho
USE disp, ONLY : nq1, nq2, nq3, x_q, wq, nqs, lgamma_iq
USE io_files, ONLY : tmp_dir, prefix
USE io_files, ONLY : tmp_dir, prefix, postfix, create_directory, &
check_tempdir, xmlpun_schema
USE noncollin_module, ONLY : i_cons, noncolin
USE ldaU, ONLY : lda_plus_u
USE control_flags, ONLY : iverbosity, modenum, twfcollect
USE control_flags, ONLY : iverbosity, modenum
USE io_global, ONLY : meta_ionode, meta_ionode_id, ionode, ionode_id, stdout
USE mp_images, ONLY : nimage, my_image_id, intra_image_comm, &
me_image, nproc_image
USE mp_global, ONLY : nproc_pool_file, &
nproc_bgrp_file, nproc_image_file
USE mp_pools, ONLY : nproc_pool, npool
USE mp_bands, ONLY : nproc_bgrp, ntask_groups
USE mp_pools, ONLY : npool
USE paw_variables, ONLY : okpaw
USE ramanm, ONLY : eth_rps, eth_ns, lraman, elop, dek
USE freq_ph, ONLY : fpol, fiu, nfs
USE cryst_ph, ONLY : magnetic_sym
USE ph_restart, ONLY : ph_readfile
USE xml_io_base, ONLY : create_directory
USE el_phon, ONLY : elph,elph_mat,elph_simple,elph_nbnd_min, elph_nbnd_max, &
USE el_phon, ONLY : elph,elph_mat,elph_simple,elph_epa,elph_nbnd_min, elph_nbnd_max, &
el_ph_sigma, el_ph_nsigma, el_ph_ngauss,auxdvscf
USE dfile_star, ONLY : drho_star, dvscf_star
USE qpoint, ONLY : nksq, xq
USE control_lr, ONLY : lgamma, lrpa
! YAMBO >
USE YAMBO, ONLY : elph_yambo,dvscf_yambo
! YAMBO <
USE elph_tetra_mod,ONLY : elph_tetra, lshift_q, in_alpha2f
USE ktetra, ONLY : tetra_type
USE ldaU, ONLY : lda_plus_u, U_projection, lda_plus_u_kind
USE ldaU_ph, ONLY : read_dns_bare, d2ns_type
!
IMPLICIT NONE
!
@ -90,7 +85,7 @@ SUBROUTINE phq_readin()
! counter on iterations
! counter on atoms
! counter on types
REAL(DP) :: amass_input(nsx)
REAL(DP), ALLOCATABLE :: amass_input(:)
! save masses read from input here
CHARACTER (LEN=256) :: outdir, filename
CHARACTER (LEN=8) :: verbosity
@ -108,6 +103,7 @@ SUBROUTINE phq_readin()
REAL(DP), ALLOCATABLE :: xqaux(:,:)
INTEGER, ALLOCATABLE :: wqaux(:)
INTEGER :: nqaux, iq
CHARACTER(len=80) :: diagonalization='david'
!
NAMELIST / INPUTPH / tr2_ph, amass, alpha_mix, niter_ph, nmix_ph, &
nat_todo, verbosity, iverbosity, outdir, epsil, &
@ -122,7 +118,7 @@ SUBROUTINE phq_readin()
elph_nbnd_min, elph_nbnd_max, el_ph_ngauss, &
el_ph_nsigma, el_ph_sigma, electron_phonon, &
q_in_band_form, q2d, qplot, low_directory_check, &
lshift_q
lshift_q, read_dns_bare, d2ns_type, diagonalization
! tr2_ph : convergence threshold
! amass : atomic masses
@ -162,9 +158,9 @@ SUBROUTINE phq_readin()
! ldiag : if .true. force diagonalization of the dyn mat
! lqdir : if .true. each q writes in its own directory
! search_sym : if .true. analyze symmetry if possible
! nk1,nk2,nk3,
! ik1, ik2, ik3: when specified in input it uses for the phonon run
! a different mesh than that used for the charge density.
! nk1,nk2,nk3, k1,k2,k3 :
! when specified in input, the phonon run uses a different
! k-point mesh from that used for the charge density.
!
! dvscf_star%open : if .true. write in dvscf_star%dir the dvscf_q
! 'for all q' in the star of q with suffix dvscf_star%ext.
@ -187,6 +183,17 @@ SUBROUTINE phq_readin()
! low_directory_check : if .true. only the requested representations
! are searched on file
!
! read_dns_bare : If .true. the code tries to read three files in DFPT+U calculations:
! dnsorth, dnsbare, d2nsbare
! d2ns_type : DFPT+U - the 2nd bare derivative of occupation matrices ns
! (d2ns_bare matrix). Experimental! This is why it is not documented in Doc.
! d2ns_type='full': matrix calculated with no approximation.
! d2ns_type='fmmp': assume a m <=> m' symmetry.
! d2ns_type='diag': if okvan=.true. the matrix is calculated retaining only
! for <\beta_J|\phi_I> products where for J==I.
! d2ns_type='dmmp': same as 'diag', but also assuming a m <=> m'.
! diagonalization : diagonalization method used in the nscf calc
!
! Note: meta_ionode is a single processor that reads the input
! (ionode is also a single processor but per image)
! Data read from input is subsequently broadcast to all processors
@ -243,7 +250,7 @@ SUBROUTINE phq_readin()
elph_nbnd_min = 1
elph_nbnd_max = 0
el_ph_sigma = 0.02
el_ph_nsigma = 30
el_ph_nsigma = 10
el_ph_ngauss = 1
lraman = .FALSE.
elop = .FALSE.
@ -300,6 +307,8 @@ SUBROUTINE phq_readin()
dvscf_star%dir = TRIM(outdir)//"/Rotated_DVSCF/"
!
lshift_q = .false.
read_dns_bare =.false.
d2ns_type = 'full'
!
! ... reading the namelist inputph
!
@ -329,6 +338,16 @@ SUBROUTINE phq_readin()
ELSE IF ( ABS(ios) /= 0 ) THEN
CALL errore( 'phq_readin', 'reading inputph namelist', ABS( ios ) )
END IF
! diagonalization option
SELECT CASE(TRIM(diagonalization))
CASE ('david','davidson')
isolve = 0
CASE ('cg')
isolve = 1
CASE DEFAULT
CALL errore('phq_readin','diagonalization '//trim(diagonalization)//' not implemented',1)
END SELECT
!
! ... broadcast all input variables
!
@ -376,20 +395,29 @@ SUBROUTINE phq_readin()
elph=.true.
elph_mat=.false.
elph_simple=.true.
elph_epa=.false.
CASE( 'epa' )
elph=.true.
elph_mat=.false.
elph_simple=.false.
elph_epa=.true.
CASE( 'Wannier' )
elph=.true.
elph_mat=.true.
elph_simple=.false.
elph_epa=.false.
auxdvscf=trim(fildvscf)
CASE( 'interpolated' )
elph=.true.
elph_mat=.false.
elph_simple=.false.
elph_epa=.false.
! YAMBO >
CASE( 'yambo' )
elph=.true.
elph_mat=.false.
elph_simple=.false.
elph_epa=.false.
elph_yambo=.true.
nogg=.true.
auxdvscf=trim(fildvscf)
@ -397,6 +425,7 @@ SUBROUTINE phq_readin()
elph=.false.
elph_mat=.false.
elph_simple=.false.
elph_epa=.false.
elph_yambo=.false.
dvscf_yambo=.true.
nogg=.true.
@ -424,6 +453,7 @@ SUBROUTINE phq_readin()
elph=.false.
elph_mat=.false.
elph_simple=.false.
elph_epa=.false.
END SELECT
! YAMBO >
IF (.not.elph_yambo) then
@ -549,13 +579,14 @@ SUBROUTINE phq_readin()
! Here we finished the reading of the input file.
! Now allocate space for pwscf variables, read and check them.
!
! amass will also be read from file:
! amass will be read again from file:
! save its content in auxiliary variables
!
ALLOCATE ( amass_input( SIZE(amass) ) )
amass_input(:)= amass(:)
!
tmp_dir_save=tmp_dir
tmp_dir_ph= TRIM (tmp_dir) // '_ph' // TRIM(int_to_char(my_image_id)) //'/'
tmp_dir_ph= trimcheck( TRIM (tmp_dir) // '_ph' // int_to_char(my_image_id) )
CALL check_tempdir ( tmp_dir_ph, exst, parallelfs )
tmp_dir_phq=tmp_dir_ph
@ -583,13 +614,13 @@ SUBROUTINE phq_readin()
! we read from there, otherwise use the information in tmp_dir.
!
IF (lqdir) THEN
tmp_dir_phq= TRIM (tmp_dir_ph) //TRIM(prefix)//&
& '.q_' // TRIM(int_to_char(current_iq))//'/'
tmp_dir_phq= trimcheck ( TRIM(tmp_dir_ph) // TRIM(prefix) // &
& '.q_' // int_to_char(current_iq) )
CALL check_restart_recover(ext_recover, ext_restart)
IF (.NOT.ext_recover.AND..NOT.ext_restart) tmp_dir_phq=tmp_dir_ph
ENDIF
!
filename=TRIM(tmp_dir_phq)//TRIM(prefix)//'.save/data-file.xml'
filename=TRIM(tmp_dir_phq)//TRIM(prefix)//postfix//xmlpun_schema
IF (ionode) inquire (file =TRIM(filename), exist = exst)
!
CALL mp_bcast( exst, ionode_id, intra_image_comm )
@ -637,14 +668,16 @@ SUBROUTINE phq_readin()
WRITE(stdout, '(5x,i3, 3f14.9)') iq, x_q(1,iq), x_q(2,iq), x_q(3,iq)
END DO
ENDIF
!
! DFPT+U: the occupation matrix ns is read via read_file
!
CALL read_file ( )
magnetic_sym=noncolin .AND. domag
!
! init_start_grid returns .true. if a new k-point grid is set from values
! read from input (this happens if nk1*nk2*nk3, else it returns .false.,
! leaves the current values, as read in read_file, unchanged)
! read from input (this happens if nk1*nk2*nk3 > 0; otherwise reset_grid
! returns .false., leaves the current values, read in read_file, unchanged)
!
newgrid = reset_grid (nk1, nk2, nk3, k1, k2, k3)
!
@ -655,14 +688,31 @@ SUBROUTINE phq_readin()
IF (gamma_only) CALL errore('phq_readin',&
'cannot start from pw.x data file using Gamma-point tricks',1)
IF (lda_plus_u) CALL errore('phq_readin',&
'The phonon code with LDA+U is not yet available',1)
IF (lda_plus_u) THEN
!
WRITE(stdout,'(/5x,a)') "Phonon calculation with DFPT+U; please cite"
WRITE(stdout,'(5x,a)') "A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)"
WRITE(stdout,'(5x,a)') "in publications or presentations arising from this work."
!
IF (U_projection.NE."atomic") CALL errore("phq_readin", &
" The phonon code for this U_projection_type is not implemented",1)
IF (lda_plus_u_kind.NE.0) CALL errore("phq_readin", &
" The phonon code for this lda_plus_u_kind is not implemented",1)
IF (elph) CALL errore("phq_readin", &
" Electron-phonon with Hubbard U is not supported",1)
IF (lraman) CALL errore("phq_readin", &
" The phonon code with Raman and Hubbard U is not implemented",1)
!
ENDIF
IF (ts_vdw) CALL errore('phq_readin',&
'The phonon code with TS-VdW is not yet available',1)
! IF ( dft_is_nonlocc() ) CALL errore('phq_readin',&
! 'The phonon code with non-local vdW functionals is not yet available',1)
IF (ldftd3) CALL errore('phq_readin',&
'The phonon code with Grimme''s DFT-D3 is not yet available',1)
IF ( dft_is_meta() ) CALL errore('phq_readin',&
'The phonon code with meta-GGA functionals is not yet available',1)
IF ( dft_is_hybrid() ) CALL errore('phq_readin',&
'The phonon code with hybrid functionals is not yet available',1)
@ -682,18 +732,7 @@ SUBROUTINE phq_readin()
IF (lmovecell) CALL errore('phq_readin', &
'The phonon code is not working after vc-relax',1)
IF (reduce_io) io_level=0
IF (nproc_image /= nproc_image_file .and. .not. twfcollect .AND. .NOT. in_alpha2f) &
CALL errore('phq_readin',&
'pw.x run with a different number of processors. Use wf_collect=.true.',1)
IF (nproc_pool /= nproc_pool_file .and. .not. twfcollect .AND. .NOT. in_alpha2f) &
CALL errore('phq_readin',&
'pw.x run with a different number of pools. Use wf_collect=.true.',1)
!
IF (nproc_bgrp_file /= nproc_bgrp .AND. .NOT. twfcollect .AND. .NOT. in_alpha2f) &
CALL errore('phq_readin','pw.x run with different band parallelization',1)
IF (reduce_io) io_level=1
if(elph_mat.and.fildvscf.eq.' ') call errore('phq_readin',&
'el-ph with wannier requires fildvscf',1)
@ -714,6 +753,8 @@ SUBROUTINE phq_readin()
IF(drho_star%open.and.nimage>1) CALL errore('phq_readin',&
'drho_star with image parallelization is not yet available',1)
IF (lda_plus_u .AND. read_dns_bare .AND. ldisp) lqdir=.TRUE.
IF (.NOT.ldisp) lqdir=.FALSE.
IF (i_cons /= 0) &
@ -735,12 +776,11 @@ SUBROUTINE phq_readin()
! .xml or in the noncollinear case.
!
xmldyn=has_xml(fildyn)
IF (noncolin) xmldyn=.TRUE.
!IF (noncolin) xmldyn=.TRUE.
!
! If a band structure calculation needs to be done do not open a file
! for k point
!
lkpoint_dir=.FALSE.
restart = recover
!
! set masses to values read from input, if available;
@ -752,6 +792,7 @@ SUBROUTINE phq_readin()
IF (amass_input(it) > 0.D0) amass(it) = amass_input(it)
IF (amass(it) <= 0.D0) CALL errore ('phq_readin', 'Wrong masses', it)
ENDDO
DEALLOCATE (amass_input)
lgamma_gamma=.FALSE.
IF (.NOT.ldisp) THEN
IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN
@ -773,6 +814,7 @@ SUBROUTINE phq_readin()
ENDIF
ENDIF
IF (lgamma_gamma.AND.ldiag) CALL errore('phq_readin','incompatible flags',1)
IF (lgamma_gamma.AND.elph ) CALL errore('phq_readin','lgamma_gamma and electron-phonon are incompatible',1)
!
IF (tfixed_occ) &
CALL errore('phq_readin','phonon with arbitrary occupations not tested',1)