Berry-Phase calculation in parallel fixed for npool = 1,

program stops if npool > 1.  Misc doc updates


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@614 c92efa57-630b-4861-b058-cf58834340f0

PW/bp_c_phase.f90

@@ -516,6 +516,13 @@ SUBROUTINE c_phase
                         ENDIF
                      END DO
                      mat(nb,mb) = ZDOTC (ngm,aux0,1,aux,1)
+                  end do
+               end do
+#ifdef __PARA
+               call reduce(2*nbnd*nbnd,mat)
+#endif
+               DO nb=1,nbnd
+                  DO mb=1,nbnd
 !                    --- Calculate the augmented part: ij=KB projectors, ---
 !                    --- R=atom index: SUM_{ijR} q(ijR) <u_nk|beta_iR>   ---
 !                    --- <beta_jR|u_mk'> e^i(k-k')*R =                   ---

PW/input.f90

@@ -183,6 +183,9 @@ SUBROUTINE iosys()
   !
   USE read_namelists_module, ONLY: read_namelists
   !
+#if defined (__PARA)
+  USE para,             ONLY : npool
+#endif  
   IMPLICIT NONE
   !
   ! ... local variables
@@ -240,7 +243,7 @@ SUBROUTINE iosys()
             '(5x,"Presently stress not available with electric field",/)' )
   END IF
   IF ( tefield .AND. ( nspin == 2 ) ) THEN
-     CALL errore( 'input', 'LSDA not available with electric field' , 1 )
+     CALL errore( 'iosys', 'LSDA not available with electric field' , 1 )
   END IF
   !
   twfcollect = wf_collect
@@ -724,7 +727,7 @@ SUBROUTINE iosys()
   END SELECT
 
   IF ( dipfield .AND. imix.ne.-1  ) THEN
-     CALL errore( 'input', 'use mixing_mod=potential with dipfield' , 1 )
+     CALL errore( 'iosys', 'use mixing_mod=potential with dipfield' , 1 )
   END IF
   !
   nmix = mixing_ndim
@@ -745,6 +748,10 @@ SUBROUTINE iosys()
   nppstr_     = nppstr
   gdir_       = gdir
   lberry_     = lberry
+#ifdef __PARA
+  if ( lberry_ .AND. npool > 1 ) &
+     CALL errore (' iosys ', ' Berry Phase not implemented with pools ', 1)
+#endif
   title_      = title
   dt_         = dt
   tefield_    = tefield

README

@@ -8,8 +8,8 @@ INFM (http://www.democritos.it). It includes all or part of the following:
 
 - the CP code, developed by Alfredo Pasquarello (IRRMA, Lausanne),
   Kari Laasonen (Oulu), Andrea Trave (UCBerkeley), Roberto Car
-  (Princeton), Paolo Giannozzi and others, for Car-Parrinello
-  variable-cell molecular dynamics 
+  (Princeton), Paolo Giannozzi, Nicola Marzari (MIT) and others,
+  for Car-Parrinello variable-cell molecular dynamics 
 
 - the FPMD code, developed by Carlo Cavazzoni (CINECA, Bologna),
   Sandro Scandolo (ICTP, Trieste), Guido Chiarotti (SISSA, Trieste),