Merge branch 'rinner_again' into 'develop'

Rinner again

See merge request QEF/q-e!1091

Doc/release-notes

@@ -5,6 +5,7 @@ Fixed in dev version:
   * Bug in Hubbard forces and stress for bands parallelization (when nproc_pool>nbnd) 
   * Crash in the calculation of Z* with ultrasoft PP when the number of bands
     is larger than the number of occupied bands (thanks to Sasha Fonari)
+  * Crash in matdyn.x when ibrav=0 (thanks to Sasha Fonari)
 
 Incompatible changes in dev version:
   * FoX  no longer used to read and write pseudopotential files

Modules/latgen.f90

@@ -330,7 +330,6 @@ SUBROUTINE latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)
      a3(3) =-a1(3)
   ELSEIF (ibrav == -13) THEN
      errormsg='BEWARE: axis for ibrav=-13 changed, see documentation!'
-     !CALL infomsg('latgen','BEWARE: axis for ibrav=-13 changed, see documentation!')
      !
      !     One face centered monoclinic lattice unique axis b
      !
@@ -368,7 +367,7 @@ SUBROUTINE latgen_lib(ibrav,celldm,a1,a2,a3,omega, ierr, errormsg)
      a3(2)=celldm(1)*celldm(3)*(celldm(4)-celldm(5)*celldm(6))/singam
      a3(3)=celldm(1)*celldm(3)*term
      !
-  ELSE
+  ELSE IF (ibrav /= 0) THEN
      !
      errormsg='nonexistent bravais lattice'
      ierr=ABS(ibrav)

Modules/read_pseudo.f90

@@ -480,11 +480,10 @@ SUBROUTINE upf_bcast(upf, ionode, ionode_id, comm)
            ELSE
               ALLOCATE( upf%qfunc (upf%mesh, upf%nbeta*(upf%nbeta+1)/2) )
            ENDIF
+           ALLOCATE( upf%rinner( upf%nqlc ) )
            IF(upf%nqf <= 0) THEN
-              ALLOCATE( upf%rinner(1) )
               ALLOCATE( upf%qfcoef(1,1,1,1) )
            ELSE
-              ALLOCATE( upf%rinner( upf%nqlc ) )
               ALLOCATE( upf%qfcoef( upf%nqf, upf%nqlc, &
                    upf%nbeta, upf%nbeta ) )
            END IF

PW/tools/ibrav2cell.f90

@@ -21,9 +21,10 @@ PROGRAM ibrav2cell
   !
   NAMELIST /system/ ibrav, celldm, angle
   WRITE(*,*) "This code reads a &system/ namelist from standard input"
-  WRITE(*,*) "containing ibrav and celldm(1..6) as in INPUT_PW."
-  WRITE(*,*) "If you specify three angles as angle(1..3) in degrees, the cell"
-  WRITE(*,*) "will be rotated accordingly around the three cartesian axis"
+  WRITE(*,*) "containing only ibrav and celldm(1..6) as in INPUT_PW,"
+  WRITE(*,*) "and optionally, three angles as angle(1..3) (in degrees)."
+  WRITE(*,*) "If you specify the three angles, the cell will be rotated "
+  WRITE(*,*) "accordingly around the three cartesian axis"
   READ(*,system)
   CALL latgen( ibrav, celldm, at(:,1), at(:,2), at(:,3), omega )
   !

upflib/read_upf_new.f90

@@ -399,16 +399,17 @@ CONTAINS
        !
        ! read polinomial coefficients for Q_ij expansion at small radius
        !
+       IF ( upf%nqlc == 0 ) upf%nqlc = 2*upf%lmax+1
+       ALLOCATE( upf%rinner( upf%nqlc ) )
        IF ( v2 .AND. upf%nqf > 0) THEN
           ALLOCATE ( upf%qfcoef(upf%nqf, upf%nqlc, upf%nbeta, upf%nbeta) )
           CALL xmlr_opentag('PP_QFCOEF')
           READ(iun,*) upf%qfcoef
-          CALL xmlr_closetag ()
-          ALLOCATE( upf%rinner( upf%nqlc ) )
           CALL xmlr_readtag('PP_RINNER',upf%rinner)
+          CALL xmlr_closetag ()
        ELSE IF ( upf%nqf == 0 ) THEN
-          ALLOCATE( upf%rinner(1), upf%qfcoef(1,1,1,1) )
-          upf%rinner = 0.0_dp; upf%qfcoef =0.0_dp
+          ALLOCATE( upf%qfcoef(1,1,1,1) )
+          upf%qfcoef =0.0_dp
        ENDIF
        !
        ! Read augmentation charge Q_ij