Bug in sequential corrected.

Changed nbnd into nmodes in dynwan2bloch to reflect the physics. 



git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12900 c92efa57-630b-4861-b058-cf58834340f0

EPW/src/dynwan2bloch.f90

@@ -7,7 +7,7 @@
   ! present distribution, or http://www.gnu.org/copyleft.gpl.txt .             
   !
   !--------------------------------------------------------------------------
-  SUBROUTINE dynwan2bloch ( nbnd, nrr, irvec, ndegen, xxq, cuf, eig)
+  SUBROUTINE dynwan2bloch ( nmodes, nrr, irvec, ndegen, xxq, cuf, eig)
   !--------------------------------------------------------------------------
   !!
   !!
@@ -22,15 +22,6 @@
   !!  From the Hamiltonian in Wannier representation, find the corresponding
   !!  Hamiltonian in Bloch representation for a given k point
   !!
-  !!  input  : number of bands nbnd
-  !!           number of WS vectors, coordinates and degeneracy
-  !!           Hamiltonian in Wannier representation chw(nbnd, nbnd, nrr)
-  !!           qpoint coordinate xq(3)
-  !!
-  !!  output : rotation matrix cuf (nbnd, nbnd)
-  !!           interpolated hamiltonian eigenvalues eig(nbnd)
-  !!
-  !!
   !--------------------------------------------------------------------------
   !
   USE kinds,     ONLY : DP
@@ -43,8 +34,8 @@
   !
   implicit none
   !
-  INTEGER, INTENT (in) :: nbnd
-  !! number of bands (possibly of the optimal subspace)
+  INTEGER, INTENT (in) :: nmodes
+  !! number of modes (possibly of the optimal subspace)
   INTEGER, INTENT (in) :: nrr
   !! kpoint number for the interpolation
   INTEGER, INTENT (in) :: irvec (3, nrr)
@@ -54,22 +45,22 @@
   !
   REAL(kind=DP), INTENT (in) :: xxq (3)
   !! kpoint coordinates for the interpolation
-  REAL(kind=DP), INTENT (out) :: eig (nbnd)
+  REAL(kind=DP), INTENT (out) :: eig (nmodes)
   !! interpolated hamiltonian eigenvalues for this kpoint
-  COMPLEX(kind=DP), INTENT (out) :: cuf(nbnd, nbnd)
+  COMPLEX(kind=DP), INTENT (out) :: cuf(nmodes, nmodes)
   !! Rotation matrix, fine mesh 
   !
   ! work variables
   ! variables for lapack ZHPEVX
-  integer :: neig, info, ifail( nbnd ), iwork( 5*nbnd )
-  real(kind=DP) :: w( nbnd ), rwork( 7*nbnd )
-  complex(kind=DP) :: champ( nbnd*(nbnd+1)/2 ), &
-    cwork( 2*nbnd ), cz( nbnd, nbnd)
+  integer :: neig, info, ifail( nmodes ), iwork( 5*nmodes )
+  real(kind=DP) :: w( nmodes ), rwork( 7*nmodes )
+  complex(kind=DP) :: champ( nmodes*(nmodes+1)/2 ), &
+    cwork( 2*nmodes ), cz( nmodes, nmodes)
   !
   real(kind=DP) :: xq (3)
-  complex(kind=DP) :: chf(nbnd, nbnd)
+  complex(kind=DP) :: chf(nmodes, nmodes)
   ! Hamiltonian in Bloch basis, fine mesh
-  integer :: ibnd, jbnd, ir, na, nb
+  integer :: imode, jmode, ir, na, nb
   real(kind=DP) :: rdotk, massfac
   complex(kind=DP) :: cfac
   !
@@ -81,8 +72,8 @@
   !  H~_k'   = sum_R 1/ndegen(R) e^{-ik'R    } H_k(R)
   !  H~_k'+q = sum_R 1/ndegen(R) e^{-i(k'+q)R} H_k+q(R)
   !
-  !  H~_k   is chf ( nbnd, nbnd, 2*ik-1 )
-  !  H~_k+q is chf ( nbnd, nbnd, 2*ik   )
+  !  H~_k   is chf ( nmodes, nmodes, 2*ik-1 )
+  !  H~_k+q is chf ( nmodes, nmodes, 2*ik   )
   !
   xq = xxq
   chf (:,:) = czero
@@ -127,15 +118,15 @@
   ! champ: complex hamiltonian packed (upper triangular part for zhpevx)
   ! after hermitian-ization
   !
-  DO jbnd = 1, nbnd
-   DO ibnd = 1, jbnd
-      champ (ibnd + (jbnd - 1) * jbnd/2 ) = &
-      ( chf ( ibnd, jbnd) + conjg ( chf ( jbnd, ibnd) ) ) / 2.d0
+  DO jmode = 1, nmodes
+   DO imode = 1, jbnd
+      champ (imode + (jmode - 1) * jmode/2 ) = &
+      ( chf ( imode, jmode) + conjg ( chf ( jmode, imode) ) ) / 2.d0
    ENDDO
   ENDDO
   !
-  CALL zhpevx ('V', 'A', 'U', nbnd, champ , 0.0, 0.0, &
-               0, 0,-1.0, neig, w, cz, nbnd, cwork, &
+  CALL zhpevx ('V', 'A', 'U', nmodes, champ , 0.0, 0.0, &
+               0, 0,-1.0, neig, w, cz, nmodes, cwork, &
                rwork, iwork, ifail, info)
   !
   ! rotation matrix and Ham eigenvalues

EPW/src/ephwan2blochp.f90

@@ -62,10 +62,17 @@
   INTEGER :: ierr
   !! Return if there is an error
   !integer(kind=8) ::  lrepmatw,  lrepmatw2
+#ifdef __MPI  
   INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw
   !! Offset to tell where to start reading the file
   INTEGER (kind=MPI_OFFSET_KIND) :: lrepmatw2
   !! Offset to tell where to start reading the file
+#else
+  INTEGER(kind=8) :: lrepmatw
+  !! Offset to tell where to start reading the file
+  INTEGER(kind=8) :: lrepmatw2
+  !! Offset to tell where to start reading the file
+#endif
   !
   REAL(kind=DP) :: rdotk
   !! Exponential for the FT
@@ -130,11 +137,15 @@
     ALLOCATE(epmatw ( nbnd, nbnd, nrr_k, nmodes))
     !
     !lrepmatw2   = 2 * nbnd * nbnd * nrr_k * nmodes
+#ifdef __MPI    
     ! Although this should almost never be problematic (see explaination below)
     lrepmatw2 = 2_MPI_OFFSET_KIND * INT( nbnd  , kind = MPI_OFFSET_KIND ) * &
                                     INT( nbnd  , kind = MPI_OFFSET_KIND ) * &
                                     INT( nrr_k , kind = MPI_OFFSET_KIND ) * &
                                     INT( nmodes, kind = MPI_OFFSET_KIND )
+#else
+    lrepmatw2 = INT( 2 * nbnd * nbnd * nrr_k * nmodes, kind = 8)
+#endif
     ! 
     DO ir = ir_start, ir_stop
 #ifdef __MPI

EPW/src/ephwann_shuffle.f90

@@ -143,7 +143,6 @@
   !! Rotation matrix for phonons
   COMPLEX(kind=DP), ALLOCATABLE :: bmatf ( :, :)
   !! overlap U_k+q U_k^\dagger in smooth Bloch basis, fine mesh
-  COMPLEX(kind=DP), ALLOCATABLE :: aux ( : )
   ! 
   IF (nbndsub.ne.nbnd) &
        WRITE(stdout, '(/,14x,a,i4)' ) 'band disentanglement is used:  nbndsub = ', nbndsub
@@ -959,7 +958,6 @@
   IF ( ALLOCATED(gamma_all) )     DEALLOCATE( gamma_all )
   IF ( ALLOCATED(sigmai_all) )    DEALLOCATE( sigmai_all )
   IF ( ALLOCATED(sigmai_mode) )   DEALLOCATE( sigmai_mode )
-  IF ( ALLOCATED(aux))            DEALLOCATE ( aux )
   !
   CALL stop_clock ( 'ephwann' )
   !
@@ -1488,5 +1486,8 @@
     !
   ENDIF
   !
+  ! ----------------------------------------------------------------------
   end subroutine rwepmatw
+  ! ----------------------------------------------------------------------
+