Merge branch 'pw2gt_cmplx' into 'develop'

Final tweaking to pw2gw: remove all "(a,b)" formats

See merge request QEF/q-e!1686

Doc/release-notes

@@ -1,4 +1,5 @@
 New in 7.0 version:
+  * GPU support for PWscf and CP significantly extended
   * RMM-DIIS for CPU (S. Nisihara) and GPU (E. de Paoli, P. Delugas)
   * DFT-D3: MPI parallelization and GPU acceleration with OpenACC
   * projwfc.x can be used to compute the PDOS in a local basis (I. Timrov)
@@ -31,10 +32,13 @@ Fixed in 7.0 version:
   * atomic: the exchange of two lines in import_upf.f90 had broken PAW tests
     since v.6.5 (thanks to Chiara Biz for reporting, to AdC for fixing)
   * Calculation of ELF for spin-unpolarized cases was grossly wrong in v.6.8
+  * Changes to the i-Pi interface to adapt it to usage with ASE had broken 
+    the original functionality
 
 Incompatible changes in 7.0 version:
   * Changes to Makefiles and to file "make.inc" (they must be regenerated)
   * clib/ deleted, files clib/*.c moved to UtilXlib/ or to Modules/
+  * Some reshuffling of variables for noncollinear and spin-orbit calculations
 
 Known problems in 6.8 version:
   * electron-phonon calculation in the non-colinear/spinorbit case is broken

Modules/noncol.f90

@@ -14,8 +14,6 @@ MODULE noncollin_module
   USE kinds, ONLY : DP
   USE parameters, ONLY : ntypx
   !
-  SAVE
-  !
   INTEGER :: npol
   !! number of coordinates of wfc
   INTEGER :: report

PP/src/pw2gt.f90

@@ -182,7 +182,7 @@ SUBROUTINE simple_output ( fileout  )
      IF ( lspinorb ) THEN
         DO is = 1, nspin
            WRITE(iun,'("# spin component n.",i4)') is
-           WRITE(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+           WRITE(iun,'(2e25.15)') dvan_so(1:nh(nt),1:nh(nt),is,nt)
         END DO
      ELSE
         WRITE(iun,*) dvan(1:nh(nt),1:nh(nt),nt)
@@ -252,6 +252,7 @@ SUBROUTINE simple_diag ( fileout )
   ! In order to avoid trouble with the format of complex numbers,
   ! these are written as "a b", not "(a,b)"
   REAL(dp), ALLOCATABLE :: raux(:,:)
+  REAL(dp) :: dvan_re, dvan_im
   !
   CHARACTER(LEN=80) :: line
   INTEGER :: iun, ig, is, ik, ikb, ibnd, na, nt, nt_, i, j, ii, jj, ij, &
@@ -355,7 +356,13 @@ SUBROUTINE simple_diag ( fileout )
         DO is=1,nspin
            READ(iun,'(a)')  line
            IF (debug) WRITE(stdout,'(a)') line
-           READ(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+           !READ(iun,*) dvan_so(1:nh(nt),1:nh(nt),is,nt)
+           DO jh=1,nh(nt)
+              DO ih=1,nh(nt)
+                 READ(iun,*) dvan_re, dvan_im
+                 dvan_so(ih,jh,is,nt) = CMPLX(dvan_re,dvan_im)
+              END DO
+           END DO
         END DO
      ELSE
         READ(iun,*) dvan(1:nh(nt),1:nh(nt),nt)