Always save current estimate for rho during self-consistency.

In this way the code should always find the correct charge density
when restarting (please check!)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3234 c92efa57-630b-4861-b058-cf58834340f0

PW/electrons.f90

@@ -371,17 +371,11 @@ SUBROUTINE electrons()
            !
            descf = delta_escf()
            !
-           ! ... write the charge density to file
-           !
-           CALL write_rho( rhonew, nspin )
+           rho (:,:) = rhonew (:,:)
            !
            DEALLOCATE( rhonew )
            !
         ELSE
-           !
-           ! ... write the self-consistent charge density to file
-           !
-           CALL write_rho( rho, nspin )
            !
            ! ... convergence reached: store V(out)-V(in) in vnew ( used 
            ! ... to correct the forces )
@@ -396,9 +390,12 @@ SUBROUTINE electrons()
            !
            descf = 0.D0
            !
-           DEALLOCATE (rhog)
-           !
         END IF
+        !
+        ! ... write the charge density to file
+        !
+        CALL write_rho( rho, nspin )
+        !
 #if defined (EXX)
         if (exx_is_active()) then
            fock1 = exxenergy2()
@@ -412,6 +409,8 @@ SUBROUTINE electrons()
         !
      END DO scf_step
      !
+     DEALLOCATE (rhog)
+     !
      ! ... define the total local potential (external + scf)
      !
      CALL set_vrs( vrs, vltot, vr, nrxx, nspin, doublegrid )

PW/punch.f90

@@ -21,14 +21,13 @@ SUBROUTINE punch( what )
   USE wavefunctions_module, ONLY : evc, evc_nc
   USE io_files,             ONLY : prefix, iunpun, iunwfc, nwordwfc
   USE noncollin_module,     ONLY : noncolin
-  USE pw_restart,           ONLY : pw_writefile, pw_readfile
+  USE pw_restart,           ONLY : pw_writefile
   USE a2F,                  ONLY : la2F, a2Fsave
   !
   IMPLICIT NONE
   !
   CHARACTER(LEN=*) :: what
   LOGICAL          :: exst
-  INTEGER          :: ios
   !
   !
   WRITE( UNIT = stdout, FMT = '(/,5X,"Writing output data file ",A)' ) &
@@ -54,11 +53,7 @@ SUBROUTINE punch( what )
   ! ... with few k-points is followed by a non-self-consistent one with added
   ! ... k-points, whose weight is set to zero.
   !
-  IF ( .NOT. lscf .AND. .NOT. lbands ) then
-      CALL sum_band()
-  ELSE 
-      CALL pw_readfile( 'rho', ios )
-  ENDIF
+  IF ( .NOT. lscf .AND. .NOT. lbands ) CALL sum_band ( )
   !
   ! ... Write: general variables (including dimensions of the arrays),
   ! ... atomic positions, forces, k-points, eigenvalues