CP bug: namelist &ions must be read in all cases

Write charge density (if required) only at last step
Documentation updated


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@211 c92efa57-630b-4861-b058-cf58834340f0

CPV/cplib.f90

@@ -6752,12 +6752,6 @@
          if (tpre) call drhov(irb,eigrb,rhovan,rhog,rhor)
 !
          call rhov(irb,eigrb,rhovan,rhog,rhor)
-!
-#ifdef __PARA     
-         if(trhow) call write_rho(47,nspin,rhor)
-#else
-         if(trhow) write(47) ((rhor(ir,iss),ir=1,nnr),iss=1,nspin)
-#endif
       endif
 !     ======================================endif for trhor=============
 !

CPV/cpr.f90

@@ -233,6 +233,7 @@
 !     general variables
 !
       tfirst=.true.
+      tlast =.false.
       nacc=5
 !
       gausp=delt*sqrt(tempw/factem)
@@ -722,6 +723,12 @@
 !
       call rhoofr (nfi,c0,irb,eigrb,bec,rhovan,rhor,rhog,rhos)
 !
+#ifdef __PARA     
+      if(trhow .and. tlast) call write_rho(47,nspin,rhor)
+#else
+      if(trhow .and. tlast) write(47) ((rhor(i,is),i=1,nnr),is=1,nspin)
+#endif
+!
 !     put core charge (if present) in rhoc(r)
 !
       if (nlcc.gt.0) call set_cc(irb,eigrb,rhoc)

CPV/input.f90

@@ -352,11 +352,8 @@
      if (ios /= 0) call errore ('reading','namelist &system',2)
      READ (unit, electrons, iostat = ios ) 
      if (ios /= 0) call errore ('reading','namelist &electrons',3)
-     if ( TRIM(calculation) == 'relax' .or. TRIM(calculation) == 'vc-relax' &
-     .or. TRIM(calculation) == 'cp'    .or. TRIM(calculation) == 'vc-cp' ) then
-        READ (unit, ions, iostat = ios ) 
-        if (ios /= 0) call errore ('reading','namelist &ions',4)
-     end if
+     READ (unit, ions, iostat = ios ) 
+     if (ios /= 0) call errore ('reading','namelist &ions',4)
      if ( TRIM(calculation) == 'vc-cp' .or. &
           TRIM(calculation) == 'vc-relax'  ) then
         READ (unit, cell, iostat = ios )