Merge branch 'cg' into 'develop'

CP with CG not working any longer with norm-conserving pseudopotentials.

Closes #340

See merge request QEF/q-e!1505

CPV/src/gram.f90

@@ -74,8 +74,6 @@ SUBROUTINE gram_bgrp( betae, bec_bgrp, nkbx, cp_bgrp, ngwx )
             anorm = cscnorm( bec_bgrp, cp_bgrp, ibgrp_i, nbspx_bgrp )
             cp_bgrp(:,ibgrp_i) = cp_bgrp(:,ibgrp_i) / anorm
             bec_bgrp(:,ibgrp_i) = bec_bgrp(:,ibgrp_i) / anorm
-            !CALL dscal( 2*ngw, 1.0d0/anorm, cp_bgrp(1,ibgrp_i), 1 )
-            !CALL dscal( nkbx, 1.0d0/anorm, bec_bgrp(1,ibgrp_i), 1 )
          END IF
       END DO
       END DO
@@ -208,16 +206,11 @@ SUBROUTINE gracsc_bgrp( i, csc, iss, nk )
       IF(  ibgrp_i > 0 ) THEN
          DO ia = 1, nat
             is = ityp(ia)
-            IF( upf(is)%tvanp ) THEN
-               DO iv=1,nh(is)
-                  inl=ofsbeta(ia)+iv
-                  bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
-                                 - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
-               END DO
-            ELSE
-               inl= ofsbeta(ia)
-               bec_tmp( inl + 1: inl + nh(is) ) = 0.0d0
-            END IF
+            DO iv=1,nh(is)
+               inl=ofsbeta(ia)+iv
+               bec_tmp(inl) = 2.d0 * DDOT( 2*ngw, cp_bgrp(1,ibgrp_i), 1, betae(1,inl), 1) &
+                              - g0 * DBLE(cp_bgrp(1,ibgrp_i) * CONJG(betae(1,inl)))
+            END DO
          END DO
          CALL mp_sum( bec_tmp, intra_bgrp_comm )  ! parallel sum over G vectors within a band group
          bec_bgrp( : , ibgrp_i ) = bec_tmp( : )

Doc/user_guide.tex

@@ -524,7 +524,7 @@ \subsection{Building with \make}
 \texttt{LIBDIRS}&     extra directories where to search for libraries\\
 \end{tabular}\\
 (note that \texttt{F90} is an ``historical'' name -- we actually use
-Fortran 2003 -- and that it should be used only together with option
+Fortran 2008 -- and that it should be used only together with option
 \texttt{--disable-parallel}. In fact, the value of F90 must be
 consistent with the parallel Fortran compiler which is determined by
 \configure\ and stored in the \texttt{MPIF90} variable).

PP/src/pw2bgw.f90

@@ -4891,7 +4891,6 @@ SUBROUTINE write_vhub_g (output_file_name, diag_nmin, diag_nmax, offdiag_nmin, o
   complex (DP), allocatable :: hc(:,:)
   integer :: nspin_
   integer :: kdim, kdmx
-  COMPLEX (DP) :: zdotc
   integer :: ldim, is1, ibnd, i, na, m1, nt
   character(LEN=20) :: ik_string, ib_string, is_string
 

QEHeat/src/project.f90

@@ -64,8 +64,6 @@ subroutine project(ipol, dvpsi_save, save_dvpsi)
       ! the desired convergence of linter
       logical :: conv_root
       ! true if convergence has been achieved
-      COMPLEX(DP), EXTERNAL :: zdotc
-      real(DP), EXTERNAL ::ddot
       real(DP) ::emme(nbnd, nbnd)
 !     logical ::l_test, exst
 

TDDFPT/src/lr_Opsi_magnons.f90

@@ -60,7 +60,6 @@ SUBROUTINE lr_Opsi_magnons (ik, ip, dOpsi)
   COMPLEX(DP) :: Tevc(npol*npwx,nbnd)       ! T-rev op. applied to u_{-k}
   COMPLEX(DP) :: Tevq(npol*npwx,nbnd)       ! T-rev op. applied to u_{-k-Q}
   !
-  COMPLEX(DP), EXTERNAL :: zdotc
   INTEGER :: ibnd1, ibnd2 
   !
   CALL start_clock ('lr_Opsi_magnons') 

upflib/ylmr2_gpu.f90

@@ -6,7 +6,7 @@
 ! or http://www.gnu.org/copyleft/gpl.txt .
 !
 #define __PGI_1910_WORKAROUND
-! use the CUDA Kernel version insetad of the simple  CUF version
+! use the CUDA Kernel version instead of the simple  CUF version
 ! that for some obscure reason crashes on (obsolescent) PGI v.19.10
 
 module ylmr2_gpum