Stupid bug with startingwfc='file' and wf_collect=.true. - yet another case in

which a useless check may become harmful. Thanks to Jia Chen.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@12913 c92efa57-630b-4861-b058-cf58834340f0

Doc/release-notes

@@ -38,6 +38,8 @@ Fixed in 6.0 version:
   * turboTDDFPT: Problem if empty states were also computed. 
   * NEB did not recognize its own input if white spaces were present at the
     right of NEB cards (commit 12816)
+  * startingwfc='file' with wavefunctions in collected format could yield a 
+    bogus "unit not open" error (commit 12908)
   * EPW: Correct Wannier localization with spinors
   * EPW: Electronic velocities in the local approximation now works correctly
     with skipped bands and spin-orbit coupling

PW/src/divide_et_impera.f90

@@ -26,7 +26,7 @@ SUBROUTINE divide_et_impera( nkstot, xk, wk, isk, nks )
   INTEGER, INTENT(IN)  :: nkstot
   ! total number of k-points
   INTEGER, INTENT(INOUT) :: isk(nkstot)
-  ! spin index of each kpoint (used in LSDA claculations)
+  ! spin index of each kpoint (used in LSDA calculations only)
   REAL (DP), INTENT(INOUT) :: xk(3,nkstot), wk(nkstot)
   ! k-points (on all processors)
   ! k-point weights

PW/src/pw_restart.f90

@@ -2334,14 +2334,6 @@ MODULE pw_restart
       !
       ierr = 0
       !
-      IF ( iunwfc > 0 ) THEN
-         !
-         INQUIRE( UNIT = iunwfc, OPENED = opnd )
-         !
-         IF ( .NOT. opnd ) CALL errore( 'read_wavefunctions', &
-                    & 'wavefunctions unit (iunwfc) is not opened', 1 )
-      END IF
-      !
       iks = global_kpoint_index (nkstot, 1)
       ike = iks + nks - 1
       !

PW/src/pw_restart_new.f90

@@ -136,7 +136,7 @@ MODULE pw_restart_new
       CHARACTER(LEN=20)     :: dft_name
       CHARACTER(LEN=256)    :: dirname
       CHARACTER(LEN=80)     :: vdw_corr_
-      INTEGER               :: i, ig, ngg, ierr, ipol
+      INTEGER               :: i, ig, ngg, ipol
       INTEGER               :: npwx_g, ispin, inlc
       INTEGER,  ALLOCATABLE :: ngk_g(:)
       LOGICAL               :: lwfc, lrho, lxsd, occupations_are_fixed
@@ -440,7 +440,7 @@ MODULE pw_restart_new
       !
       IMPLICIT NONE
       !
-      INTEGER               :: i, ig, ngg, ierr, ipol, ispin
+      INTEGER               :: i, ig, ngg, ipol, ispin
       INTEGER               :: ik, ik_g, ike, iks, npw_g, npwx_g
       INTEGER, EXTERNAL     :: global_kpoint_index
       INTEGER,  ALLOCATABLE :: ngk_g(:)
@@ -1067,7 +1067,7 @@ MODULE pw_restart_new
          !
          IF (input_obj%control_variables%wf_collect) THEN 
             twfcollect =  input_obj%control_variables%wf_collect 
-            CALL read_collected_to_evc(dirname, ierr ) 
+            CALL read_collected_to_evc(dirname ) 
          END IF
       END IF
       IF ( lsymm ) THEN
@@ -2067,13 +2067,13 @@ MODULE pw_restart_new
     END SUBROUTINE readschema_band_structure 
     ! 
     !------------------------------------------------------------------------
-    SUBROUTINE read_collected_to_evc( dirname, ierr )
+    SUBROUTINE read_collected_to_evc( dirname )
       !------------------------------------------------------------------------
       !
       ! ... This routines reads wavefunctions from the new file format and
       ! ... writes them into the old format
       !
-      USE control_flags,        ONLY : twfcollect, lkpoint_dir
+      USE control_flags,        ONLY : twfcollect
       USE lsda_mod,             ONLY : nspin, isk
       USE klist,                ONLY : nkstot, wk, nks, xk, ngk, igk_k
       USE wvfct,                ONLY : npw, npwx, g2kin, et, wg, nbnd
@@ -2092,7 +2092,6 @@ MODULE pw_restart_new
       IMPLICIT NONE
       !
       CHARACTER(LEN=*), INTENT(IN)  :: dirname
-      INTEGER,          INTENT(OUT) :: ierr
       !
       CHARACTER(LEN=2), DIMENSION(2) :: updw = (/ 'up', 'dw' /)
       CHARACTER(LEN=320)   :: filename
@@ -2108,18 +2107,6 @@ MODULE pw_restart_new
       !
       IF ( .NOT. twfcollect ) RETURN 
       !
-      ! The ierr output var is actually not given any value
-      ! except this initialization
-      !
-      ierr = 0
-      IF ( iunwfc > 0 ) THEN
-         !
-         INQUIRE( UNIT = iunwfc, OPENED = opnd )
-         !
-         IF ( .NOT. opnd ) CALL errore( 'read_wavefunctions', &
-                    & 'wavefunctions unit (iunwfc) is not opened', 1 )
-      END IF
-      ! 
       iks = global_kpoint_index (nkstot, 1)
       ike = iks + nks - 1
       !

PW/src/read_file.f90

@@ -78,9 +78,7 @@ SUBROUTINE read_file()
   !
 #ifdef __XSD 
   dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save'
-  IF ( twfcollect )  CALL read_collected_to_evc ( TRIM ( dirname ) , ierr ) 
-  IF ( ierr /= 0 ) CALL errore ( 'read_collected_to_evc', 'failed to read and redistribute '// &
-                                  'wave functions', ierr ) 
+  IF ( twfcollect )  CALL read_collected_to_evc ( TRIM ( dirname )) 
 #else
   CALL pw_readfile( 'wave', ierr )
 #endif

PW/src/wfcinit.f90

@@ -77,7 +77,7 @@ SUBROUTINE wfcinit()
      IF ( ierr == 0 ) THEN 
         twfcollect_file = input_obj%control_variables%wf_collect   
         dirname = TRIM( tmp_dir ) // TRIM( prefix ) // '.save' 
-        IF ( twfcollect_file ) CALL read_collected_to_evc(dirname, ierr )
+        IF ( twfcollect_file ) CALL read_collected_to_evc(dirname )
      END IF 
      CALL qes_reset_input ( input_obj ) 
      DEALLOCATE ( input_obj )