Added to ld1.x the possibility to write the all-electron charge in a file after

an all-electron run.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7224 c92efa57-630b-4861-b058-cf58834340f0

atomic/ld1_readin.f90

@@ -31,7 +31,7 @@ subroutine ld1_readin
                          upf_v1_format, file_pseudo, file_pseudopw, &
                          file_potscf, file_screen, file_qvan, file_recon, &
                          file_wfcaegen, file_wfcncgen, file_wfcusgen, &
-                         file_core, file_beta, file_chi, author, &
+                         file_core, file_beta, file_chi, file_charge, author, &
                          nld, rpwe, rlderiv, eminld, emaxld, deld, &
                          ecutmin, ecutmax, decut, rytoev_fact, verbosity, &
                          frozen_core, lsdts, new_core_ps, cau_fact, &
@@ -91,6 +91,7 @@ subroutine ld1_readin
        cau_fact, & ! speed of light in a.u.
        vdw,      & ! if .true. vdW coefficient in TF+vW will be calculated
        noscf,    & ! if .true. the charge density is not computed
+       file_charge, & ! file with the all-electron charge
        write_coulomb, & ! if .true. write a fake pseudopotential file with the
                      ! Coulomb potential for usage in all-electron calculations
        relpert       ! compute relativistic perturbative corrections
@@ -152,6 +153,7 @@ subroutine ld1_readin
   file_recon   = ' '
   file_screen  = ' '
   file_core    = ' '
+  file_charge  = ' '
   file_chi     = ' '
   file_beta    = ' '
   file_qvan    = ' '
@@ -648,7 +650,7 @@ subroutine bcast_input()
   USE mp,         ONLY : mp_bcast
   USE ld1inc,   ONLY : zed, beta, tr2, iswitch, nlc, rlderiv, eminld, emaxld, &
                      deld, lsd, rel, lsmall, isic, latt, title, prefix, vdw, &
-                     nld, noscf, relpert
+                     nld, noscf, relpert, file_charge
 
 
 implicit none
@@ -672,6 +674,7 @@ implicit none
    call mp_bcast( noscf, ionode_id )
    call mp_bcast( relpert, ionode_id )
    call mp_bcast( vdw, ionode_id )
+   call mp_bcast( file_charge, ionode_id )
 #endif
 return
 end subroutine bcast_input

atomic/ld1inc.f90

@@ -309,6 +309,7 @@ MODULE ld1inc
        file_pseudo,          & ! input file containing the pseudopotential
        file_pseudopw           ! output file where the pseudopot is written
   CHARACTER(len=256) ::      & ! output filenames read from input, containing:
+       file_charge,          & ! all-electron total charge only
        file_chi,             & ! chi functions
        file_beta,            & ! beta functions
        file_qvan,            & ! qvan functions

atomic/write_results.f90

@@ -19,7 +19,8 @@ subroutine write_results
                         nwf, nn, ll, jj, el, isw, oc, enl, file_wavefunctions, &
                         dhrsic, dxcsic, eps0, iter, psi, rytoev_fact, lsmall, &
                         core_state, ekinc, ekinv, ae_fc_energy, cau_fact, &
-                        relpert, evel, edar, eso, noscf, iswitch
+                        relpert, evel, edar, eso, noscf, iswitch, rho, &
+                        file_charge
 
   use funct, only :  get_iexch, get_dft_name
   implicit none
@@ -429,6 +430,26 @@ subroutine write_results
         call write_wfcfile(nomefile,psiaux,elaux,counter-1)
      enddo
   endif
+
+  if (file_charge.ne.' ') then
+     if (ionode) &
+        open(unit=20,file=file_charge, status='unknown', iostat=ios, err=100 )
+100  call mp_bcast(ios, ionode_id)
+     call errore('write_results','opening file'//file_charge,abs(ios))
+     if (ionode) then
+        IF (lsd<1) THEN
+           do n=1,grid%mesh
+              write(20,'(2e20.9)') grid%r(n), rho(n,1)
+           enddo
+        ELSE
+           do n=1,grid%mesh
+              write(20,'(3e20.9)') grid%r(n), rho(n,1), rho(n,2)
+           enddo
+        ENDIF
+        close(20)
+     endif
+  endif
+
   write(stdout,'(/,5x,24(''-''), '' End of All-electron run '',24(''-''),/)')
 
   return

doc-def/INPUT_LD1.def

@@ -266,6 +266,14 @@ input_description -distribution {Quantum Espresso} -program ld1.x {
 	    }
 	}
 
+	var file_charge  -type CHARACTER {
+	    default { ' ' }
+	    info {
+	        Name of the file where the code writes the all-electron 
+		total charge. No charge is written if file_charge=' '.
+	    }
+	}
+
 	var config  -type CHARACTER {
 	    default { ' ' }
 	    info {