Commit 274e623d authored by sponce's avatar sponce

Debug in parallel for the new test.




git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13717 c92efa57-630b-4861-b058-cf58834340f0
parent 44db9e33
......@@ -39,11 +39,10 @@
sigmar_all, sigmai_all, sigmai_mode, zi_all, efnew, nqf, &
xqf, dmef
USE constants_epw, ONLY : ryd2mev, one, ryd2ev, two, zero, pi, ci, eps6
#ifdef __MPI
USE mp, ONLY : mp_barrier, mp_sum
USE mp_global, ONLY : me_pool, inter_pool_comm, my_pool_id
use cell_base, ONLY : omega, alat
#endif
!USE mp_world, ONLY : mpime
implicit none
!
INTEGER :: ik, ikk, ikq, ibnd, jbnd, imode, nrec, iq, fermicount
......@@ -340,7 +339,7 @@
xkf_all(:,:) = zero
etf_all(:,:) = zero
!
#ifdef __PARA
#if defined(__MPI)
!
! note that poolgather2 works with the doubled grid (k and k+q)
!
......@@ -445,12 +444,12 @@
! calculate Z = 1 / ( 1 -\frac{\partial\Sigma}{\partial\omega} )
!zi_all (ibnd,ik) = one / ( one + zi_all (ibnd,ik) )
!
WRITE(stdout,'(2i9,5f12.4)') ik, ibndmin-1+ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd,ik), &
ryd2mev * sigmai_all (ibnd,ik), zi_all (ibnd,ik), one/zi_all(ibnd,ik)-one
!WRITE(stdout,'(2i9,5f12.4)') ik, ibndmin-1+ibnd, ryd2ev * ekk, ryd2mev * sigmar_all(ibnd,ik), &
! ryd2mev * sigmai_all (ibnd,ik), zi_all (ibnd,ik), one/zi_all(ibnd,ik)-one
!
ENDDO
!
WRITE(stdout,'(a)') ' '
!WRITE(stdout,'(a)') ' '
!
ENDDO
!
......
......@@ -51,9 +51,9 @@
degaussw = 0.01
specfun_pl = .true.
wmax_specfun = 10.0
wmin_specfun = 3.0
nw_specfun = 200
wmax_specfun = 8.0
wmin_specfun = 6.0
nw_specfun = 20
efermi_read = .true.
fermi_energy= 6.65
......
......@@ -9,7 +9,7 @@
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 30
ecutwfc = 40
nbnd = 8
/
&electrons
......
......@@ -13,7 +13,7 @@
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 30
ecutwfc = 40
/
&electrons
diagonalization = 'david'
......@@ -26,5 +26,5 @@ ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
6 6 6 0 0 0
......@@ -13,7 +13,7 @@
celldm(1) = 10.262
nat = 2
ntyp = 1
ecutwfc = 30
ecutwfc = 40
nbnd = 8
/
&electrons
......@@ -27,5 +27,5 @@ ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 0 0 0
6 6 6 0 0 0
......@@ -66,10 +66,10 @@ tolerance = ( (1.0e-6, 5.0e-3, 'e1'),
(1.0e-5, 1.0e-5, 'q1'),
(1.0e-5, 1.0e-5, 'dos1'),
(1.0e-3, 5.0e-3, 'e2'),
(3.0e-2, 1.0e-1, 'rsig'), # epw_base3 on desktop 0.054364
(3.0e-1, 1.0e-1, 'rsig'), # epw_base3 on desktop 0.054364
(5.0e-2, 6.0e-4, 'isig'),
(3.0e-2, 3.0e-3, 'z1'), # epw_soc on desktop
(3.0e-4, 2.0e-1, 'lam'), # epw_base3 on desktop 7e-06
(5.0e-3, 2.0e-1, 'lam'), # epw_base3 on desktop 7e-06
(1.0e-5, 1.0e-5, 'lambda'),
(6.0e-1, None, 'lambda_tr'), #epw_trev on desktop -0.004794
(8.0e-3, 9.0e+0, 'gamma'),
......
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