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Removal of the input variable filukk. 

Change a davcio to read_wf.
This commit is contained in:
Samuel Ponce 2019-05-15 11:47:50 +01:00
parent c0a5bc6386
commit 52696c802b
15 changed files with 21 additions and 37 deletions
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4
EPW/src/bcast_epw_input.f90
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@ -27,7 +27,7 @@
conv_thr_racon, conv_thr_iaxis, broyden_ndim, &
broyden_beta, band_plot, a2f, lacon, &
kmaps, kerwrite, kerread, imag_read, &
gap_edge, fsthick, filukq, filukk, filqf, filkf, &
gap_edge, fsthick, filqf, filkf, &
fileig, fila2f, fermi_energy, &
etf_mem, epwwrite, epwread, eptemp, &
eps_acustic, ephwrite, epbread, nsiter, nqstep, &
@ -215,8 +215,6 @@
CALL mp_bcast (prefix , meta_ionode_id, world_comm)
CALL mp_bcast (filkf , meta_ionode_id, world_comm)
CALL mp_bcast (filqf , meta_ionode_id, world_comm)
CALL mp_bcast (filukk , meta_ionode_id, world_comm)
CALL mp_bcast (filukq , meta_ionode_id, world_comm)
CALL mp_bcast (fileig , meta_ionode_id, world_comm)
CALL mp_bcast (dvscf_dir , meta_ionode_id, world_comm)
CALL mp_bcast (fila2f , meta_ionode_id, world_comm)

3
EPW/src/elphon_shuffle_wrap.f90
View File

@ -301,9 +301,6 @@
WRITE(stdout,'(/5x,a)') 'Using kmap and kgmap from disk'
ENDIF
!
CALL mp_barrier(inter_pool_comm)
CALL mp_barrier(inter_image_comm)
!
! Do not do symmetry stuff
IF (epwread .AND. .NOT. epbread) THEN
CONTINUE

11
EPW/src/epw_readin.f90
View File

@ -34,7 +34,7 @@
num_iter, dis_froz_max, fsthick, dis_froz_min, &
vme, degaussw, epexst, eig_read, kmaps, &
epwwrite, epbread, phonselfen, elecselfen, &
a2f, plselfen, specfun_pl, nest_fn, &
a2f, plselfen, specfun_pl, nest_fn, filukk, &
rand_nk, rand_k, rand_nq, rand_q, &
nkf1, nkf2, nkf3, nqf1, nqf2, nqf3, &
eps_acustic, nw, wmax, wmin, &
@ -51,7 +51,7 @@
cumulant, bnd_cum, proj, write_wfn, iswitch, ntempxx, &
liso, lacon, lpade, etf_mem, epbwrite, &
nsiter, conv_thr_racon, specfun_el, specfun_ph, &
pwc, nswc, nswfc, nswi, filukq, filukk, &
pwc, nswc, nswfc, nswi, &
nbndsub, nbndskip, system_2d, delta_approx, &
title, int_mob, scissor, iterative_bte, scattering, &
ncarrier, carrier, scattering_serta, restart, restart_freq, &
@ -107,7 +107,7 @@
namelist / inputepw / &
amass, outdir, prefix, iverbosity, fildvscf, &
elph, nq1, nq2, nq3, nk1, nk2, nk3, nbndskip, nbndsub, &
filukk, filukq, epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, &
epbread, epbwrite, epwread, epwwrite, etf_mem, kmaps, &
eig_read, wepexst, epexst, vme, &
degaussw, fsthick, eptemp, nsmear, delta_smear, &
dvscf_dir, ngaussw, epmatkqread, selecqread, &
@ -149,7 +149,6 @@
! filqf : file with fine q kmesh for interpolation
! filkf : file with fine kmesh for interpolation
! filukk : file with rotation matrix U(k) for interpolation
! filukq : file with rotation matrix U(k+q) for interpolation
! tphases : if true set absolute unitary gauge for eigenvectors
! epstrict : if true use strict selection rule for phonon linewidht calculation
! fsthick : the thickness of the Fermi shell for averaging the e-ph matrix elements (units of eV)
@ -384,7 +383,6 @@
filkf = ' '
fildrho = ' '
fildvscf = ' '
filukk = ' '
rand_q = .false.
delta_approx = .false.
rand_nq = 1
@ -510,7 +508,8 @@
!
! Check all namelist variables
!
IF (filukk == ' ') filukk=trim(prefix)//'.ukk'
! file with rotation matrix U(k) for interpolation
filukk=TRIM(prefix)//'.ukk'
IF (nsmear < 1) CALL errore ('epw_readin', &
& 'Wrong number of nsmears',1)
IF (iverbosity.ne.0 .and. iverbosity.ne.1 .and. iverbosity.ne.2 .and. iverbosity.ne.3) &

2
EPW/src/epwcom.f90
View File

@ -361,8 +361,6 @@ MODULE output_epw
!! input file for the fine k mesh
CHARACTER (LEN=80) :: filukk
!! input file for the rotation matrix U(k)
CHARACTER (LEN=80) :: filukq
!! input file for the rotation matrix U(k+q)
CHARACTER (LEN=80) :: fildvscf0
!! output file for the deltavscf used as a fake perturbation to set phases
CHARACTER (LEN=80) :: fila2f

3
EPW/src/io_epw.f90
View File

@ -29,7 +29,7 @@
iufilfreq, iufilegnv, iufileph, iufilkqmap, &
iufilikmap, iueig, iunepmatwp, iunepmatwe, iunkf, iunqf, &
iufileig, iukmap, crystal, iunifc, iunimem, iunepmatwp2
PUBLIC :: iuwinfil, iun_plot, iuukk, iuprojfil, iudecayH, iudecayP, &
PUBLIC :: iuwinfil, iun_plot, iuprojfil, iudecayH, iudecayP, &
iudecaydyn, iudecayv, iummn, iubvec
PUBLIC :: iufilsigma, iufilseebeck, iufilkappael, iufilkappa, iufilscatt_rate,&
iufilFi_all, iufilsigma_all, iufiltau_all, iuindabs
@ -130,7 +130,6 @@
! states <u_nmk|u_nk+b>
INTEGER :: iun_plot = 203 ! UNK file (needed by Wannier90 for plotting the
! real space Wannier functions)
INTEGER :: iuukk = 204 ! Final ukk rotation matrix (the big U!)
INTEGER :: iuprojfil = 205 ! Unit for projector [.projw90]
INTEGER :: iudecayH = 206 ! Hamiltonian decay in real space
INTEGER :: iudecayP = 207 ! Dipole decay in real space

26
EPW/src/pw2wan90epw.f90
View File

@ -377,7 +377,7 @@
WRITE(stdout,'(" - Number of wannier functions is (",i3,")")') n_wannier
IF ((nexband > 0) .AND. (nbndskip .ne. nexband)) THEN
WRITE(stdout,'(/5x,"Warning: check if nbndskip = ", i3 " makes sense since ", i3, &
" bands are excluded from wannier projection")') nbndskip, nexband
&" bands are excluded from wannier projection")') nbndskip, nexband
ENDIF
!
IF ( (nbnd-nexband) .ne. num_bands ) &
@ -1528,6 +1528,7 @@
USE kinds, ONLY : DP
USE io_global, ONLY : stdout
USE mp, ONLY : mp_sum
USE mp_global, ONLY : my_pool_id
USE klist, ONLY : nks, igk_k
USE klist_epw, ONLY : xk_loc
USE wvfct, ONLY : nbnd, npw, npwx, g2kin
@ -1588,7 +1589,8 @@
DO ik = 1, nks
!
! read wfc for the given kpt
CALL davcio( evc, lrwfc, iuwfc, ik, -1 )
CALL readwfc(my_pool_id + 1, ik, evc)
!CALL davcio( evc, lrwfc, iuwfc, ik, -1 )
!
! setup k+G grids for each kpt
CALL gk_sort( xk_loc(:,ik), ngm, g, gcutw, npw, igk_k(:,ik), g2kin )
@ -1667,7 +1669,7 @@
! 07/2010 Fixed the rotation for ndimwin when lower bands are not included
!
USE kinds, ONLY : DP
USE io_epw, ONLY : iuukk
USE io_epw, ONLY : iunukk
USE wvfct, ONLY : nbnd
USE wannierEPW, ONLY : n_wannier, iknum, u_mat, u_mat_opt, lwindow, &
excluded_band, num_bands, wann_centers
@ -1723,17 +1725,17 @@
ALLOCATE ( u_kc_tmp(num_bands, n_wannier, iknum) )
u_kc_tmp(:,:,:) = czero
!
DO ik = 1, iknum
DO ik=1, iknum
!
u_kc_tmp(1:ndimwin(ik),1:n_wannier,ik) = &
MATMUL( u_mat_opt(1:ndimwin(ik),:,ik), u_mat(:,1:n_wannier,ik) )
!
ENDDO
!
ALLOCATE ( u_kc(nbnd, n_wannier, iknum) )
u_kc(:,:,:) = czero
ALLOCATE(u_kc(nbnd, n_wannier, iknum))
u_kc(:, :, :) = czero
!
OPEN(unit = iuukk, file = filukk, form = 'formatted')
OPEN(unit=iunukk, file=filukk, form='formatted')
! u_kc(1:num_bands,:,:) = u_kc_tmp(1:num_bands,:,:)
! u_kc(num_bands+1:nbnd,:,:) = czero
DO ik = 1, iknum
@ -1748,7 +1750,7 @@
!
DO ibnd = 1, nbnd
DO iw = 1, n_wannier
WRITE(iuukk,*) u_kc(ibnd,iw,ik)
WRITE(iunukk,*) u_kc(ibnd,iw,ik)
ENDDO
ENDDO
ENDDO
@ -1766,22 +1768,22 @@
ENDDO
!
DO ibnd = 1, nbnd
WRITE(iuukk,*) lwindow_tmp(ibnd,ik)
WRITE(iunukk,*) lwindow_tmp(ibnd,ik)
ENDDO
ENDDO
!
DO ibnd = 1, nbnd
WRITE(iuukk,*) excluded_band(ibnd)
WRITE(iunukk,*) excluded_band(ibnd)
ENDDO
!
! Now write the Wannier centers to files
DO iw = 1, n_wannier
! SP : Need more precision other WS are not determined properly.
!WRITE (iuukk,'(3f12.8)') wann_centers(:,iw)/alat/bohr
WRITE (iuukk,'(3E22.12)') wann_centers(:,iw)/alat/bohr
WRITE (iunukk,'(3E22.12)') wann_centers(:,iw)/alat/bohr
ENDDO
!
CLOSE(iuukk)
CLOSE(iunukk)
!
DEALLOCATE (u_kc_tmp)
DEALLOCATE (u_kc)

1
test-suite/epw_base/epw2.in
View File

@ -36,7 +36,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_base/epw3.in
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@ -41,7 +41,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_base/epw4.in
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@ -37,7 +37,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
filkf = 'path.dat'
filqf = 'path.dat'

1
test-suite/epw_base/epw5.in
View File

@ -36,7 +36,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_base/epw9.in
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@ -44,7 +44,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save/'
filukk = './diam.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_metal/epw.in
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@ -47,7 +47,6 @@
degaussq = 0.05 ! meV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_soc/epw.in
View File

@ -47,7 +47,6 @@
degaussq = 0.1 ! meV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_soc/epw2.in
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@ -50,7 +50,6 @@
degaussq = 0.1 ! meV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6

1
test-suite/epw_trev/epw.in
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@ -35,7 +35,6 @@
degaussw = 1.0 ! eV
dvscf_dir = './save'
filukk = './SiC.ukk'
nkf1 = 6
nkf2 = 6