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Add the require crystal information when lpolar = .true. in case of a restart. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12903 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
sponce 2016-09-01 11:29:27 +00:00
parent 8ce42462e1
commit 2bd0136c70
2 changed files with 17 additions and 5 deletions
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2
EPW/src/dynwan2bloch.f90
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@ -25,7 +25,7 @@
!--------------------------------------------------------------------------
!
USE kinds, ONLY : DP
USE pwcom, ONLY : at, bg, omega
USE pwcom, ONLY : at, bg
USE phcom, ONLY : nq1, nq2, nq3
USE ions_base, ONLY : amass, tau, nat, ityp
USE elph2, ONLY : rdw, epsi, zstar

20
EPW/src/ephwann_shuffle.f90
View File

@ -27,9 +27,9 @@
USE kinds, ONLY : DP
USE pwcom, ONLY : nbnd, nks, nkstot, isk, &
et, xk, ef, nelec
USE cell_base, ONLY : at, bg
USE cell_base, ONLY : at, bg, omega, alat
USE start_k, ONLY : nk1, nk2, nk3
USE ions_base, ONLY : nat, amass, ityp
USE ions_base, ONLY : nat, amass, ityp, tau
USE phcom, ONLY : nq1, nq2, nq3, nmodes
USE epwcom, ONLY : nbndsub, lrepmatf, fsthick, epwread, longrange, &
epwwrite, ngaussw, degaussw, lpolar, &
@ -173,6 +173,9 @@
READ (crystal,*) nelec
READ (crystal,*) at
READ (crystal,*) bg
READ (crystal,*) omega
READ (crystal,*) alat
READ (crystal,*) tau
READ (crystal,*) amass
ALLOCATE( ityp( nat ) )
READ (crystal,*) ityp
@ -189,6 +192,12 @@
CALL mp_bcast (at, root_pool, intra_pool_comm)
CALL mp_bcast (bg, ionode_id, inter_pool_comm)
CALL mp_bcast (bg, root_pool, intra_pool_comm)
CALL mp_bcast (omega, ionode_id, inter_pool_comm)
CALL mp_bcast (omega, root_pool, intra_pool_comm)
CALL mp_bcast (alat, ionode_id, inter_pool_comm)
CALL mp_bcast (alat, root_pool, intra_pool_comm)
CALL mp_bcast (tau, ionode_id, inter_pool_comm)
CALL mp_bcast (tau, root_pool, intra_pool_comm)
CALL mp_bcast (amass, ionode_id, inter_pool_comm)
CALL mp_bcast (amass, root_pool, intra_pool_comm)
CALL mp_bcast (ityp, ionode_id, inter_pool_comm)
@ -977,8 +986,8 @@
USE pwcom, ONLY : ef, nelec
USE elph2, ONLY : nrr_k, nrr_q, chw, rdw, cdmew, cvmew, chw_ks, &
zstar, epsi, epmatwp
USE ions_base, ONLY : amass, ityp, nat
USE cell_base, ONLY : at, bg
USE ions_base, ONLY : amass, ityp, nat, tau
USE cell_base, ONLY : at, bg, omega, alat
USE phcom, ONLY : nmodes
USE io_epw, ONLY : epwdata, iundmedata, iunvmedata, iunksdata, iunepmatwp, &
crystal
@ -1008,6 +1017,9 @@
WRITE (crystal,*) nelec
WRITE (crystal,*) at
WRITE (crystal,*) bg
WRITE (crystal,*) omega
WRITE (crystal,*) alat
WRITE (crystal,*) tau
WRITE (crystal,*) amass
WRITE (crystal,*) ityp
WRITE (epwdata,*) ef