- Updates to data-file generated by CP to make it compatible with PW.

CP can now restart from PW , and PW (at gamma) can restart from CP.
  In CP the following control keyword should be specified:
    disk_io = 'high'
  to save the charge density
  In PW the following control keyword should be specified:
    restart_mode='restart',
    wf_collect = .true.
  to save wfc

- an example will follow


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3270 c92efa57-630b-4861-b058-cf58834340f0

CPV/cp_restart.f90

@@ -562,6 +562,9 @@ MODULE cp_restart
             !
             ! ... G+K vectors
             !
+            CALL iotk_write_dat( iunpun, "NUMBER_OF_GK-VECTORS", ngwt )
+            !
+            !
             filename = TRIM( wfc_filename( ".", 'gkvectors', ik ) )
             !
             CALL iotk_link( iunpun, "gkvectors", &
@@ -571,6 +574,9 @@ MODULE cp_restart
             !
          END IF
          !
+         CALL write_gk( iunout, ik, mill, filename )
+         !
+         !
          DO ispin = 1, nspin
             ! 
             ik_eff = ik + ( ispin - 1 ) * nk
@@ -587,7 +593,7 @@ MODULE cp_restart
                   !
                END IF
                !
-               CALL iotk_link( iunpun, "wfc", &
+               CALL iotk_link( iunpun, "WFC" // TRIM( iotk_index (ispin) ), &
                                filename, CREATE = .FALSE., BINARY = .TRUE. )
                !
                IF ( nspin == 1 ) THEN
@@ -1825,4 +1831,86 @@ MODULE cp_restart
       !
     END SUBROUTINE read_ions
     !
+    !
+    !
+    SUBROUTINE write_gk( iun, ik, mill, filename )
+       !
+       USE gvecw,                    ONLY : ngw, ngwt
+       USE reciprocal_vectors,       ONLY : ig_l2g, mill_l
+       USE mp,                       ONLY : mp_sum
+       USE mp_global,                ONLY : intra_image_comm
+       USE io_global,                ONLY : ionode
+       !
+       IMPLICIT NONE
+       !
+       INTEGER,            INTENT(IN) :: iun, ik
+       INTEGER,            INTENT(IN) :: mill(:,:)
+       CHARACTER(LEN=256), INTENT(IN) :: filename
+       !
+       INTEGER, ALLOCATABLE :: igwk(:)
+       INTEGER, ALLOCATABLE :: itmp1(:)
+       INTEGER  :: npwx_g, npw_g, ig, ngg
+
+       npwx_g = ngwt
+       npw_g  = ngwt
+
+       ALLOCATE( igwk( npwx_g ) )
+       ! 
+       igwk = 0
+       !
+       ALLOCATE( itmp1( npw_g ) )
+       !
+       itmp1 = 0
+       !
+       !
+       DO ig = 1, ngw
+          !
+          itmp1( ig_l2g( ig ) ) = ig_l2g( ig )
+          !
+       END DO
+       !
+       CALL mp_sum( itmp1, intra_image_comm )
+       !
+       ngg = 0
+       !
+       DO ig = 1, npw_g
+          !
+          IF ( itmp1(ig) == ig ) THEN
+             !
+             ngg = ngg + 1
+             !
+             igwk( ngg ) = ig
+             !
+          END IF
+          !
+       END DO
+
+       DEALLOCATE( itmp1 )
+       !
+       IF ( ionode ) THEN
+          !
+          CALL iotk_open_write( iun, FILE = TRIM( filename ), BINARY = .TRUE. )
+          !
+          CALL iotk_write_begin( iun,"K-POINT" // iotk_index( ik ), attr )
+          !
+          CALL iotk_write_attr( attr, "NUMBER_OF_GK-VECTORS", npw_g, FIRST = .TRUE. )
+          CALL iotk_write_empty( iun, "INFO", ATTR = attr )
+          !
+          CALL iotk_write_dat( iun, "INDEX", igwk( 1:npw_g ) )
+          CALL iotk_write_dat( iun, "GRID", mill( 1:3, igwk( 1:npw_g ) ), COLUMNS = 3 )
+          !
+          CALL iotk_write_end( iun, "K-POINT" // iotk_index( ik ) )
+          !
+          CALL iotk_close_write( iun )
+          !
+       END IF
+       !
+       DEALLOCATE( igwk )
+
+       RETURN
+
+    END SUBROUTINE
+    !
+    !
+    !
 END MODULE cp_restart

CPV/emptystates.f90

@@ -165,6 +165,7 @@
 
         ! ...   This subroutine writes empty states to unit emptyunit
 
+        USE xml_io_base
         USE mp_global,          ONLY: me_image, nproc_image, intra_image_comm
         USE mp_wave,            ONLY: mergewf
         USE mp,                 ONLY: mp_sum

CPV/rundiis.f90

@@ -225,7 +225,7 @@ CONTAINS
 
              ! ...       bring wave functions onto KS states
 
-             CALL crot( 1, c0(:,:,1), cdesc, lambda, eig(:,1) )
+             CALL crot( c0(:,:,1), cdesc%ngwl, cdesc%nbl( 1 ), lambda, SIZE(lambda,1), eig(:,1) )
 
              call adjef_s(eig(1,1),fi(1,1),efermi,nel, cdesc%nbl( 1 ),temp_elec,sume)
              call entropy_s(fi(1,1),temp_elec,cdesc%nbl( 1 ),edft%ent)
@@ -270,7 +270,7 @@ CONTAINS
           CALL dforce_all( c0(:,:,1), fi(:,1), cgrad(:,:,1), vpot(:,1), vkb, bec, nupdwn(1), iupdwn(1) )
 
           CALL proj( 1, cgrad(:,:,1), cdesc, c0(:,:,1), cdesc, lambda )
-          CALL crot( 1, c0(:,:,1), cdesc, lambda, eig(:,1) )
+          CALL crot( c0(:,:,1), cdesc%ngwl, cdesc%nbl( 1 ), lambda, SIZE(lambda,1), eig(:,1) )
 
           call adjef_s(eig(1,1),fi(1,1),efermi,nel, cdesc%nbl( 1 ),temp_elec,sume)
           call entropy_s(fi(1,1),temp_elec,cdesc%nbl(1),edft%ent)

CPV/wave.f90

@@ -198,7 +198,7 @@
 
 !=----------------------------------------------------------------------------=!
 
-   SUBROUTINE crot_gamma ( ispin, c0, cdesc, lambda, eig )
+   SUBROUTINE crot_gamma ( c0, ngwl, nx, lambda, nrl, eig )
 
 !  this routine rotates the wave functions to the Kohn-Sham base
 !  it works with a block-like distributed matrix
@@ -226,69 +226,95 @@
       IMPLICIT NONE
 
 ! ... declare subroutine arguments
+      INTEGER, INTENT(IN) :: ngwl, nx, nrl
       COMPLEX(DP), INTENT(INOUT) :: c0(:,:)
-      TYPE (wave_descriptor), INTENT(IN) :: cdesc
-      INTEGER, INTENT(IN) :: ispin
       REAL(DP) :: lambda(:,:)
       REAL(DP) :: eig(:)
 
 ! ... declare other variables
-      INTEGER   ::  nx, ngw, nrl
       COMPLEX(DP), ALLOCATABLE :: c0rot(:,:)
-      REAL(DP), ALLOCATABLE :: uu(:,:), vv(:,:)
+      REAL(DP), ALLOCATABLE :: uu(:,:), vv(:,:), ap(:)
       INTEGER   :: i, j, k, ip
       INTEGER   :: jl, nrl_ip
 
 ! ... end of declarations
 !  ----------------------------------------------
 
-      nx  = cdesc%nbl( ispin )
-  
       IF( nx < 1 ) THEN
         RETURN
       END IF
 
-      ngw = cdesc%ngwl
-      nrl = SIZE(lambda, 1)
-      ALLOCATE(uu(nrl,nx))
-      ALLOCATE(vv(nrl,nx))
-      ALLOCATE(c0rot(ngw,nx))
+      ALLOCATE( vv( nrl, nx ) )
+      ALLOCATE( c0rot( ngwl, nx ) )
 
       c0rot = 0.0d0
-      uu    = lambda
 
-      CALL pdspev_drv( 'V', uu, nrl, eig, vv, nrl, nrl, nx, nproc_image, me_image)
+      IF( nrl /= nx ) THEN
 
-      DEALLOCATE(uu)
+         ! Distributed lambda
 
-      DO ip = 1, nproc_image
+         ALLOCATE( uu( nrl, nx ) )
 
-        nrl_ip = nx/nproc_image
-        IF((ip-1).LT.mod(nx,nproc_image)) THEN
-          nrl_ip = nrl_ip + 1
-        END IF
+         uu    = lambda
 
-        ALLOCATE(uu(nrl_ip,nx))
-        IF(me_image.EQ.(ip-1)) THEN
-          uu = vv
-        END IF
-        CALL mp_bcast(uu, (ip-1), intra_image_comm)
+         CALL pdspev_drv( 'V', uu, nrl, eig, vv, nrl, nrl, nx, nproc_image, me_image)
 
-        j      = ip
-        DO jl = 1, nrl_ip
-          DO i = 1, nx
-            CALL DAXPY(2*ngw,uu(jl,i),c0(1,j),1,c0rot(1,i),1)
+         DEALLOCATE(uu)
+
+         DO ip = 1, nproc_image
+
+            nrl_ip = nx/nproc_image
+            IF((ip-1).LT.mod(nx,nproc_image)) THEN
+              nrl_ip = nrl_ip + 1
+            END IF
+ 
+            ALLOCATE(uu(nrl_ip,nx))
+            IF(me_image.EQ.(ip-1)) THEN
+              uu = vv
+            END IF
+            CALL mp_bcast(uu, (ip-1), intra_image_comm)
+ 
+            j      = ip
+            DO jl = 1, nrl_ip
+              DO i = 1, nx
+                CALL DAXPY(2*ngwl,uu(jl,i),c0(1,j),1,c0rot(1,i),1)
+              END DO
+              j = j + nproc_image
+            END DO
+            DEALLOCATE(uu)
+ 
+         END DO
+
+      ELSE
+
+         ! NON distributed lambda
+
+         ALLOCATE( ap( nx * ( nx + 1 ) / 2 ) )
+
+         K = 0
+         DO J = 1, nx
+            DO I = J, nx
+               K = K + 1
+               ap( k ) = lambda( i, j )
+            END DO
           END DO
-          j = j + nproc_image
-        END DO
-        DEALLOCATE(uu)
 
-      END DO
+         CALL dspev_drv( 'V', 'L', nx, ap, eig, vv, nx )
+
+         DEALLOCATE( ap )
+
+         DO j = 1, nrl
+            DO i = 1, nx
+               CALL DAXPY( 2*ngwl, vv(j,i), c0(1,j), 1, c0rot(1,i), 1 )
+            END DO
+         END DO
+
+      END IF
 
       c0(:,:) = c0rot(:,:)
 
-      DEALLOCATE(vv)
-      DEALLOCATE(c0rot)
+      DEALLOCATE( vv )
+      DEALLOCATE( c0rot )
 
       RETURN
    END SUBROUTINE crot_gamma
@@ -503,8 +529,9 @@
 
 
    SUBROUTINE kohn_sham(ispin, c, cdesc, eforces, nupdwn, nupdwnl )
-
+        !
         ! ...   declare modules
+
         USE kinds
         USE wave_constrains,  ONLY: update_lambda
         USE wave_types,       ONLY: wave_descriptor
@@ -542,7 +569,7 @@
            DO ib = 1, nb_g
               CALL update_lambda( ib, gam, c(:,:), cdesc, eforces(:,ib) )
            END DO
-           CALL crot( ispin, c(:,:), cdesc, gam, eig )
+           CALL crot( c(:,:), cdesc%ngwl, nupdwn(ispin), gam, nupdwnl(ispin), eig )
 
            DEALLOCATE( gam, eig )