Merge remote-tracking branch 'official_qe/develop' into HEAD

Doc/release-notes

@@ -39,7 +39,7 @@ New in v. 6.6:
 Fixed in v.6.6:
   * PW: Restart from interrupted calculations  simplified. As a side effect,
     NEB restart now works again
-  * A few LIBXC glitches
+  * Various LIBXC glitches, missing check on metaGGA+USPP/PAW not implemented
   * Fermi energy incorrectly written to xml file in 'bands' calculation
     (did not affect results, just Fermi energy position in band plotting)
     Also: Fermi energy always written to xml file, also for insulators

LAXlib/cdiaghg.f90

@@ -299,7 +299,9 @@ SUBROUTINE laxlib_cdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
       IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate h_bkp_d or s_bkp_d ', ABS( info ) )
 #else
       CALL dev%lock_buffer( h_bkp_d,  (/ n, n /), info )
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate h_bkp_d ', ABS( info ) )
       CALL dev%lock_buffer( s_bkp_d,  (/ n, n /), info )
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate s_bkp_d ', ABS( info ) )
 #endif
       !
 !$cuf kernel do(2)
@@ -363,7 +365,9 @@ SUBROUTINE laxlib_cdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
       CALL pin%lock_buffer( e_h, n, info )
       !
       CALL dev%lock_buffer( h_diag_d, n, info )
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate h_bkp_d ', ABS( info ) )
       CALL dev%lock_buffer( s_diag_d, n, info )
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate s_bkp_d ', ABS( info ) )
 #endif
       !
       lwork  = n
@@ -386,7 +390,9 @@ SUBROUTINE laxlib_cdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
       CALL pin%lock_buffer(rwork, lrwork, info)
       CALL pin%lock_buffer(iwork, liwork, info)
       CALL dev%lock_buffer( work_d,  lwork_d, info)
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate work_d ', ABS( info ) )
       CALL dev%lock_buffer( rwork_d, lrwork_d, info)
+      IF( info /= 0 ) CALL lax_error__( ' cdiaghg_gpu ', ' cannot allocate rwork_d ', ABS( info ) )
 #endif
       !
       !$cuf kernel do(1) <<<*,*>>>

LAXlib/rdiaghg.f90

@@ -290,6 +290,7 @@ SUBROUTINE laxlib_rdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
      ALLOCATE(work_d(1*lwork_d), STAT = info)
 #else
      CALL dev%lock_buffer( work_d,  lwork_d, info )
+     IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' cannot allocate work_d ', ABS( info ) )
 #endif
      IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' allocate work_d ', ABS( info ) )
      !
@@ -330,7 +331,9 @@ SUBROUTINE laxlib_rdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
       IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' cannot allocate h_bkp_d or s_bkp_d ', ABS( info ) )
 #else
       CALL dev%lock_buffer( h_bkp_d,  (/ n, n /), info )
+      IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' cannot allocate h_bkp_d ', ABS( info ) )
       CALL dev%lock_buffer( s_bkp_d,  (/ n, n /), info )
+      IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' cannot allocate s_bkp_d ', ABS( info ) )
 #endif
 
 !$cuf kernel do(2)
@@ -354,6 +357,7 @@ SUBROUTINE laxlib_rdiaghg_gpu( n, m, h_d, s_d, ldh, e_d, v_d, me_bgrp, root_bgrp
       IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' cannot allocate work_d ', ABS( info ) )
 #else
       CALL dev%lock_buffer( work_d,  lwork_d, info )
+      IF( info /= 0 ) CALL lax_error__( ' rdiaghg_gpu ', ' allocate work_d ', ABS( info ) )
 #endif
       info = cusolverDnDsygvdx(cuSolverHandle, CUSOLVER_EIG_TYPE_1, CUSOLVER_EIG_MODE_VECTOR, &
                                                CUSOLVER_EIG_RANGE_I, CUBLAS_FILL_MODE_UPPER, &

LR_Modules/set_small_group_of_q.f90

@@ -30,7 +30,7 @@ SUBROUTINE set_small_group_of_q(nsymq, invsymq, minus_q)
   LOGICAL, INTENT(INOUT) :: minus_q, invsymq
   !
   REAL(DP), ALLOCATABLE :: rtau(:,:,:)
-
+  INTEGER :: isym
   LOGICAL :: sym(48)
   !
   sym(1:nsym)=.true.
@@ -55,11 +55,16 @@ SUBROUTINE set_small_group_of_q(nsymq, invsymq, minus_q)
   !
   CALL inverse_s ( )
   !
-  ! check if inversion (I) is a symmetry. If so, there should be nsymq/2
-  ! symmetries without inversion, followed by nsymq/2 with inversion
-  ! Since identity is always s(:,:,1), inversion should be s(:,:,1+nsymq/2)
+  ! Check if inversion (I) is a symmetry
+  ! Note that the first symmetry operation is always the identity (E)
   !
-  invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
+  invsymq =.FALSE.
+  DO isym = 1, nsymq
+     IF ( ALL ( s(:,:,isym) == -s(:,:,1) ) ) THEN
+        invsymq = .TRUE.
+        EXIT
+     END IF
+  END DO
   !
   !  Since the order of the s matrices is changed we need to recalculate:
   !

Modules/io_files.f90

@@ -185,7 +185,8 @@ SUBROUTINE check_tempdir ( tmp_dir, exst, pfs )
     IF ( ionode ) ios = f_mkdir_safe( tmp_dir(1:length) )
     CALL mp_bcast ( ios, ionode_id, intra_image_comm )
     exst = ( ios == -1 )
-    IF ( ios > 0 ) CALL errore ('check_tempdir','tmp_dir cannot be opened',1)
+    IF ( ios > 0 ) CALL errore ('check_tempdir', 'temporary directory ' &
+            & // tmp_dir(1:length) // ' cannot be created or accessed',1)
     !
     ! ... let us check now if tmp_dir is visible on all nodes
     ! ... if not, a local tmp_dir is created on each node
@@ -591,13 +592,13 @@ SUBROUTINE davcio( vect, nword, unit, nrec, io )
      !
      READ( UNIT = unit, REC = nrec, IOSTAT = ios ) vect
      IF ( ios /= 0 ) CALL errore( 'davcio', &
-         & 'error while reading from file "' // TRIM(name) // '"', unit )
+         & 'error reading file "' // TRIM(name) // '"', unit )
      !
   ELSE IF ( io > 0 ) THEN
      !
      WRITE( UNIT = unit, REC = nrec, IOSTAT = ios ) vect
      IF ( ios /= 0 ) CALL errore( 'davcio', &
-         & 'error while writing from file "' // TRIM(name) // '"', unit )
+         & 'error writing file "' // TRIM(name) // '"', unit )
      !
   END IF
   !

PW/src/makov_payne.f90

@@ -86,9 +86,12 @@ SUBROUTINE write_dipole( etot, x0, dipole_el, quadrupole_el, qq )
   REAL(DP) :: corr1, corr2, aa, bb
   INTEGER  :: ia, ip
   !
-  ! ... Note that the definition of the Madelung constant used here
-  ! ... differs from the "traditional" one found in the literature. See
-  ! ... Lento, Mozos, Nieminen, J. Phys.: Condens. Matter 14 (2002), 2637-2645
+  ! Note that the definition of the Madelung constant used here:
+  !   Lento, Mozos, Nieminen, J. Phys.: Condens. Matter 14 (2002), 2637-2645
+  ! differs from the "traditional" one found in the literature, e.g.:
+  !   Leslie and Gillam https://doi.org/10.1088/0022-3719/18/5/005,
+  !   Dabo et al. at https://doi.org/10.1103/PhysRevB.77.115139:
+  ! because different definitions of the length parameter L are adopted
   !
   REAL(DP), PARAMETER :: madelung(3) = (/ 2.8373D0, 2.8883D0, 2.8885D0 /)
   !

TDDFPT/src/lr_smallgq.f90

@@ -139,12 +139,17 @@ SUBROUTINE lr_smallgq (xq)
      !
   ENDDO
   !
-  ! Check if inversion (I) is a symmetry. If so, there should be nsymq/2
-  ! symmetries without inversion, followed by nsymq/2 with inversion
-  ! Since identity is always s(:,:,1), inversion should be s(:,:,1+nsymq/2)
+  ! Check if inversion (I) is a symmetry
+  ! Note that the first symmetry operation is always the identity (E)
   ! IT: it seems that invsymq is useless (used nowhere)...
   !
-  invsymq = ALL ( s(:,:,nsymq/2+1) == -s(:,:,1) )
+  invsymq =.FALSE.
+  DO isym = 1, nsymq
+     IF ( ALL ( s(:,:,isym) == -s(:,:,1) ) ) THEN
+        invsymq = .TRUE.
+        EXIT
+     END IF
+  END DO
   !
   ! The order of the s matrices has changed.
   ! Transform symmetry matrices s from crystal to cartesian axes.