scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

The index of epc were reverted in print_gkk 

First band index refers to k+q and second index to k.
This commit is contained in:
Samuel Ponce 2019-04-25 18:00:33 +01:00
parent 2ad8050ebe
commit 9b6a8434f8
3 changed files with 29 additions and 48 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
EPW/src/constants_epw.f90
View File

@ -34,6 +34,7 @@
!
REAL(DP), PARAMETER :: ang2cm = 1.0d-8
REAL(DP), PARAMETER :: ang2m = 1.0d-10
REAL(DP), PARAMETER :: cm2m = 1.0d-2
REAL(DP), PARAMETER :: bohr = 0.52917721092d0
REAL(DP), PARAMETER :: ryd2mev = 13605.6981d0
REAL(DP), PARAMETER :: ryd2ev = 13.6056981d0
@ -62,6 +63,7 @@
REAL(DP), PARAMETER :: eps12 = 1.0E-12_DP
REAL(DP), PARAMETER :: eps14 = 1.0E-14_DP
REAL(DP), PARAMETER :: eps16 = 1.0E-16_DP
REAL(DP), PARAMETER :: eps20 = 1.0E-20_DP
REAL(DP), PARAMETER :: eps24 = 1.0E-24_DP
REAL(DP), PARAMETER :: eps32 = 1.0E-32_DP
REAL(DP), PARAMETER :: eps80 = 1.0E-80_DP

67
EPW/src/io_scattering.f90
View File

@ -19,6 +19,9 @@
!----------------------------------------------------------------------------
SUBROUTINE Fin_write(iter, F_in, av_mob_old, elec)
!----------------------------------------------------------------------------
!!
!! Writes the F without magnetic field for restart
!!
USE kinds, ONLY : DP
USE io_epw, ONLY : iufilFi_all
USE io_files, ONLY : diropn
@ -35,10 +38,8 @@
INTEGER, INTENT(IN) :: iter
!! Iteration number
REAL(kind=DP), INTENT(IN) :: F_in(3, ibndmax-ibndmin+1, nkqtotf/2, nstemp)
!REAL(kind=DP), INTENT(IN) :: F_in(:,:,:,:)
!! In solution for iteration i
REAL(kind=DP), INTENT(IN) :: av_mob_old(nstemp)
!REAL(kind=DP), INTENT(IN) :: av_mob_old(:)
!! Error in the hole mobility
LOGICAL, INTENT(IN) :: elec
!! IF true we do electron mobility, if false the hole one.
@ -117,8 +118,7 @@
USE constants_epw, ONLY : zero
USE io_files, ONLY : prefix, tmp_dir, diropn
USE mp, ONLY : mp_barrier, mp_bcast
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool
USE mp_world, ONLY : mpime
USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id
USE elph2, ONLY : ibndmax, ibndmin, nkqtotf
USE transportcom, ONLY : lower_bnd, upper_bnd
@ -133,7 +133,6 @@
!! Error in the hole mobility
LOGICAL, INTENT(IN) :: elec
!! IF true we do electron mobility, if false the hole one.
!
! Local variable
LOGICAL :: exst
@ -215,14 +214,14 @@
! First element is the iteration number
iter = INT( aux(1) )
!
i = 2
i = 1
DO itemp=1, nstemp
i = i + 1
! Last value of hole mobility
av_mob_old(itemp) = aux(i)
ENDDO
!
i = 2 + nstemp
i = 1 + nstemp
DO itemp=1, nstemp
DO ik=1, nkqtotf/2
DO ibnd=1, (ibndmax-ibndmin+1)
@ -238,16 +237,12 @@
ENDIF
ENDIF ! mpime
!
CALL mp_bcast (exst, ionode_id, inter_pool_comm)
CALL mp_bcast (exst, root_pool, intra_pool_comm)
CALL mp_bcast (exst, ionode_id, world_comm)
!
IF (exst) THEN
CALL mp_bcast (iter, ionode_id, inter_pool_comm)
CALL mp_bcast (iter, root_pool, intra_pool_comm)
CALL mp_bcast (F_in, ionode_id, inter_pool_comm)
CALL mp_bcast (F_in, root_pool, intra_pool_comm)
CALL mp_bcast (av_mob_old, ionode_id, inter_pool_comm)
CALL mp_bcast (av_mob_old, root_pool, intra_pool_comm)
CALL mp_bcast (iter, ionode_id, world_comm)
CALL mp_bcast (F_in, ionode_id, world_comm)
CALL mp_bcast (av_mob_old, ionode_id, world_comm)
!
WRITE(stdout, '(a,i10)' ) ' Restart from iter: ',iter
ENDIF ! exists
@ -462,8 +457,7 @@
USE constants_epw, ONLY : ryd2mev, kelvin2eV, ryd2ev, &
meV2invps, eps4
USE mp, ONLY : mp_barrier, mp_bcast
USE mp_global, ONLY : inter_pool_comm, root_pool, intra_pool_comm
USE mp_world, ONLY : mpime
USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id
!
IMPLICIT NONE
@ -542,13 +536,8 @@
CLOSE(iufilscatt_rate)
!
ENDIF
CALL mp_bcast (etf_all, ionode_id, inter_pool_comm)
CALL mp_bcast (etf_all, root_pool, intra_pool_comm)
CALL mp_bcast (inv_tau_all, ionode_id, inter_pool_comm)
CALL mp_bcast (inv_tau_all, root_pool, intra_pool_comm)
CALL mp_barrier(inter_pool_comm)
CALL mp_bcast (etf_all, ionode_id, world_comm)
CALL mp_bcast (inv_tau_all, ionode_id, world_comm)
!
WRITE(stdout,'(/5x,"Scattering rate read from file"/)')
!
@ -661,8 +650,7 @@
USE constants_epw, ONLY : zero
USE transportcom, ONLY : lower_bnd, upper_bnd
USE mp, ONLY : mp_barrier, mp_bcast
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool
USE mp_world, ONLY : mpime
USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id
!
IMPLICIT NONE
@ -747,18 +735,13 @@
ENDIF
ENDIF
!
CALL mp_bcast (exst, ionode_id, inter_pool_comm)
CALL mp_bcast (exst, root_pool, intra_pool_comm)
CALL mp_bcast (exst, ionode_id, world_comm)
!
IF (exst) THEN
CALL mp_bcast (iqq, ionode_id, inter_pool_comm)
CALL mp_bcast (iqq, root_pool, intra_pool_comm)
CALL mp_bcast (sigmar_all, ionode_id, inter_pool_comm)
CALL mp_bcast (sigmar_all, root_pool, intra_pool_comm)
CALL mp_bcast (sigmai_all, ionode_id, inter_pool_comm)
CALL mp_bcast (sigmai_all, root_pool, intra_pool_comm)
CALL mp_bcast (zi_all, ionode_id, inter_pool_comm)
CALL mp_bcast (zi_all, root_pool, intra_pool_comm)
CALL mp_bcast (iqq, ionode_id, world_comm)
CALL mp_bcast (sigmar_all, ionode_id, world_comm)
CALL mp_bcast (sigmai_all, ionode_id, world_comm)
CALL mp_bcast (zi_all, ionode_id, world_comm)
!
! Make everythin 0 except the range of k-points we are working on
IF (lower_bnd > 1 ) THEN
@ -1087,8 +1070,7 @@
USE io_files, ONLY : tmp_dir, diropn
USE epwcom, ONLY : nstemp, restart_filq
USE mp, ONLY : mp_barrier, mp_bcast
USE mp_global, ONLY : inter_pool_comm, intra_pool_comm, root_pool
USE mp_world, ONLY : mpime
USE mp_world, ONLY : mpime, world_comm
USE io_global, ONLY : ionode_id
!
IMPLICIT NONE
@ -1156,14 +1138,11 @@
ENDIF
ENDIF
!
CALL mp_bcast (exst, ionode_id, inter_pool_comm)
CALL mp_bcast (exst, root_pool, intra_pool_comm)
CALL mp_bcast (exst, ionode_id, world_comm)
!
IF (exst) THEN
CALL mp_bcast (nqtotf_new, ionode_id, inter_pool_comm)
CALL mp_bcast (nqtotf_new, root_pool, intra_pool_comm)
CALL mp_bcast (inv_tau_all_new, ionode_id, inter_pool_comm)
CALL mp_bcast (inv_tau_all_new, root_pool, intra_pool_comm)
CALL mp_bcast (nqtotf_new, ionode_id, world_comm)
CALL mp_bcast (inv_tau_all_new, ionode_id, world_comm)
!
WRITE(stdout, '(a,a)' ) ' Correctly read file ',restart_filq
ENDIF

8
EPW/src/printing.f90
View File

@ -155,11 +155,11 @@
w_2 = etf (ibndmin-1+pbnd, ikk)
IF ( abs(w_2-w_1) < eps8 ) THEN
n = n + 1
g2 = g2 + epc(pbnd,jbnd,nu,ik+lower_bnd-1)*epc(pbnd,jbnd,nu,ik+lower_bnd-1)
g2 = g2 + epc(jbnd,pbnd,nu,ik+lower_bnd-1)*epc(jbnd,pbnd,nu,ik+lower_bnd-1)
ENDIF
ENDDO
g2 = g2 / float(n)
epc_sym (ibnd, jbnd, nu) = sqrt (g2)
epc_sym (jbnd, ibnd, nu) = sqrt (g2)
ENDDO
ENDDO
ENDDO
@ -176,11 +176,11 @@
w_2 = etf(ibndmin-1+pbnd, ikq)
IF ( abs(w_2-w_1) < eps8 ) then
n = n + 1
g2 = g2 + epc(ibnd,pbnd,nu,ik+lower_bnd-1)*epc(ibnd,pbnd,nu,ik+lower_bnd-1)
g2 = g2 + epc(pbnd,ibnd,nu,ik+lower_bnd-1)*epc(pbnd,ibnd,nu,ik+lower_bnd-1)
ENDIF
ENDDO
g2 = g2 / float(n)
epc_sym (ibnd, jbnd, nu) = sqrt (g2)
epc_sym (jbnd, ibnd, nu) = sqrt (g2)
ENDDO
ENDDO
ENDDO