some small corrections

Modules/funct.f90

@@ -315,9 +315,6 @@ module funct
   !
   integer, parameter:: notset = -1
   !
-  ! switches to decide between qe (1) and libxc (2) routines
-  integer :: qe_or_libxc(2)
-  !
   ! internal indices for exchange-correlation
   !    iexch: type of exchange
   !    icorr: type of correlation
@@ -331,6 +328,15 @@ module funct
   integer :: igcc  = notset
   integer :: imeta = notset
   integer :: inlc  = notset
+  !
+  ! Switches to decide between qe (1) and libxc (2) routines for each single xc term
+  ! (only LDA at present)
+  ! PROVISIONAL: probably it should be put as an environment variable or something
+#if defined(__LIBXC)
+  integer :: qe_or_libxc(1:2) = 1
+#else
+  integer :: qe_or_libxc(1:2) = 0
+#endif
   !
   real(DP):: exx_fraction = 0.0_DP
   real(DP):: screening_parameter = 0.0_DP
@@ -411,14 +417,6 @@ CONTAINS
     do l = 1, len
        dftout (l:l) = capital (dft_(l:l) )
     enddo
-    !
-    !
-    ! PROVISIONAL: it should be put as an environment variable or something
-    qe_or_libxc(:)=0
-#if defined(__LIBXC)
-    qe_or_libxc(1)=1
-    qe_or_libxc(2)=1
-#endif
     !
     ! ----------------------------------------------
     ! FIRST WE CHECK ALL THE SHORT NAMES
@@ -2915,8 +2913,9 @@ return
 
 end subroutine tau_xc_array_spin
 !
-!
+!-----------------------------------------------------------------------
 SUBROUTINE init_lda_xc()
+   !-------------------------------------------------------------------
    !! Gets from inside parameters needed to initialize lda xc-drivers.
    !
    USE kinds,          ONLY: DP
@@ -2935,6 +2934,9 @@ SUBROUTINE init_lda_xc()
    icorr_l = get_icorr()
    IF (libxc_switches(2)==1) icorr_l = qe_to_libxc_index( icorr, 'corr_LDA' )
    !
+   IF (iexch_l==-1 .OR. icorr_l==-1) CALL errore( 'init_lda_xc', 'Functional &
+                                             & indexes not well defined', 1 )
+   !
    ! hybrid exchange vars
    exx_started_l  = exx_is_active()
    exx_fraction_l = 0._DP

Modules/xc_lda_lsda_drivers.f90

@@ -73,9 +73,9 @@ SUBROUTINE select_lda_functionals( iexch, icorr, exx_fraction, finite_size_cell_
 END SUBROUTINE select_lda_functionals
 !
 !
-!---------------------------------------------------------------------
+!---------------------------------------------------------------------------
 SUBROUTINE xc( length, sr_d, sv_d, rho_in, ex_out, ec_out, vx_out, vc_out )
-  !---------------------------------------------------------------------
+  !-------------------------------------------------------------------------
   !! Wrapper routine. Calls xc-driver routines from internal libraries
   !! of q-e or from the external libxc, depending on the input choice.
   !

PP/src/ppacf.f90

@@ -336,7 +336,7 @@ PROGRAM do_ppacf
         IF (arhox(1) > vanishing_charge) THEN
            IF(iexch==1) THEN
               rs = pi34 /arhox**third
-              CALL slater(1, rs, ex, vx(:,1))     ! \epsilon_x,\lambda[n]=\epsilon_x[n]
+              CALL slater( rs, ex(1), vx(1,1))     ! \epsilon_x,\lambda[n]=\epsilon_x[n]
            ELSE
               CALL xc_lda( 1, arhox, ex, ec, vx(:,1), vc(:,1) )
            ENDIF
@@ -416,7 +416,7 @@ PROGRAM do_ppacf
            IF( ABS( zeta(1) ) > 1.D0 ) zeta(1) = SIGN(1.D0, zeta(1))
            IF(iexch==1) THEN
               !
-              CALL slater_spin(1, arhox, zeta, ex, vx)
+              CALL slater_spin(arhox(1), zeta(1), ex(1), vx(1,:))
               !
            ELSE
               CALL xc_lsda( 1, arhox, zeta, ex, ec, vx, vc )