Correctly allocate the ph freq w2 in case of a restart.

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12901 c92efa57-630b-4861-b058-cf58834340f0

EPW/src/allocate_epwq.f90

@@ -26,7 +26,7 @@
   USE spin_orb,     ONLY : lspinorb
   USE control_lr,   ONLY : lgamma, nbnd_occ
   USE phcom,        ONLY : evq, dvpsi, dpsi, vlocq,&
-                           dmuxc, w2, npertx 
+                           dmuxc, npertx 
   USE phus,         ONLY : int1, int1_nc, int2, int2_so, &
                            int4, int4_nc, int5, int5_so, becsum_nc, &
                            alphasum, alphasum_nc, alphap
@@ -79,7 +79,6 @@
   ALLOCATE (eigqts ( nat))    
   ALLOCATE (rtau ( 3, 48, nat))    
   ALLOCATE (u ( 3 * nat, 3 * nat))    
-  ALLOCATE (w2 ( 3 * nat))    
 !  ALLOCATE (t (npertx, npertx, 48,3 * nat))    
   allocate (name_rap_mode( 3 * nat))
   allocate (num_rap_mode( 3 * nat ))

EPW/src/deallocate_epw.f90

@@ -23,7 +23,7 @@
   !----------------------------------------------------------------------
   USE phcom,             ONLY : alphap, alphasum, alphasum_nc, &
                                 becsum_nc, dmuxc, dpsi,&
-                                drc, dpsi, dyn, evq, w2, dvpsi,&
+                                drc, dpsi, dyn, evq, dvpsi,&
                                 int5, vlocq, int2_so, int5_so
   USE lrus,              ONLY : becp1, int3, int3_nc
   USE phus,              ONLY : int1, int1_nc, int2, int4, int4_nc
@@ -82,7 +82,6 @@
     if(allocated(name_rap_mode)) deallocate (name_rap_mode)
     if(allocated(num_rap_mode)) deallocate (num_rap_mode)
     IF(ALLOCATED(dyn)) DEALLOCATE (dyn)
-    IF(ALLOCATED(w2)) DEALLOCATE (w2)
     !IF(ASSOCIATED(t)) DEALLOCATE (t)
     IF(ALLOCATED(epsi)) DEALLOCATE (epsi)
     IF(ALLOCATED(zstar)) DEALLOCATE (zstar)

EPW/src/dynwan2bloch.f90

@@ -119,7 +119,7 @@
   ! after hermitian-ization
   !
   DO jmode = 1, nmodes
-   DO imode = 1, jbnd
+   DO imode = 1, jmode
       champ (imode + (jmode - 1) * jmode/2 ) = &
       ( chf ( imode, jmode) + conjg ( chf ( jmode, imode) ) ) / 2.d0
    ENDDO

EPW/src/ephwann_shuffle.f90

@@ -30,7 +30,7 @@
   USE cell_base,     ONLY : at, bg                  
   USE start_k,       ONLY : nk1, nk2, nk3
   USE ions_base,     ONLY : nat, amass, ityp
-  USE phcom,         ONLY : nq1, nq2, nq3, nmodes, w2
+  USE phcom,         ONLY : nq1, nq2, nq3, nmodes
   USE epwcom,        ONLY : nbndsub, lrepmatf, fsthick, epwread, longrange,     &
                             epwwrite, ngaussw, degaussw, lpolar,                &
                             nbndskip, parallel_k, parallel_q, etf_mem,          &
@@ -126,6 +126,8 @@
   !! Same but in sequential
   REAL(kind=DP), PARAMETER :: eps = 0.01/ryd2mev
   !! Tolerence
+  REAL(kind=DP), ALLOCATABLE :: w2 (:)
+  !! Interpolated phonon frequency
   !
   COMPLEX(kind=DP), ALLOCATABLE :: epmatwe  (:,:,:,:,:)
   !! e-p matrix  in wannier basis - electrons
@@ -200,6 +202,8 @@
     continue
   ENDIF
   !
+  ALLOCATE( w2( 3*nat) )
+  !
   ! determine Wigner-Seitz points
   !
   CALL wigner_seitz2 &
@@ -958,6 +962,7 @@
   IF ( ALLOCATED(gamma_all) )     DEALLOCATE( gamma_all )
   IF ( ALLOCATED(sigmai_all) )    DEALLOCATE( sigmai_all )
   IF ( ALLOCATED(sigmai_mode) )   DEALLOCATE( sigmai_mode )
+  IF ( ALLOCATED(w2) )   DEALLOCATE( w2 )
   !
   CALL stop_clock ( 'ephwann' )
   !