variable tot_charge added to the input of pw.x [silviu]

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2673 c92efa57-630b-4861-b058-cf58834340f0

PW/input.f90

@@ -100,7 +100,10 @@ SUBROUTINE iosys()
                             nelup_   => nelup, &
                             neldw_   => neldw, &
                             b_length_ => b_length, &
-                            lcart_   => lcart
+                            lcart_   => lcart, &
+                            tot_charge_ => tot_charge, &
+                            tot_magnetization_ => tot_magnetization, &
+                            multiplicity_ => multiplicity
   !
   USE ktetra,        ONLY : nk1, nk2, nk3, k1, k2, k3, ltetra
   !
@@ -191,6 +194,7 @@ SUBROUTINE iosys()
   !
   USE input_parameters, ONLY : ibrav, celldm, a, b, c, cosab, cosac, cosbc, &
                                nat, ntyp, nbnd, nelec, nelup, neldw, &
+                               tot_charge, tot_magnetization, multiplicity, &
                                ecutwfc, ecutrho, &
                                nr1, nr2, nr3, nr1s, nr2s, nr3s, &
                                nosym, starting_magnetization, &
@@ -374,7 +378,8 @@ SUBROUTINE iosys()
      !
   END SELECT
   !
-  IF ( nelup == 0.D0 .AND. neldw == 0.D0 ) THEN
+  IF ( nelup == 0.D0 .AND. neldw == 0.D0 .AND. &
+       tot_magnetization < 0 .AND. multiplicity == 0) THEN
      !
      two_fermi_energies = .FALSE.
      !
@@ -1121,6 +1126,9 @@ SUBROUTINE iosys()
   nelec_   = nelec
   nelup_   = nelup
   neldw_   = neldw
+  tot_charge_ = tot_charge
+  tot_magnetization_ = tot_magnetization
+  multiplicity_ = multiplicity
   !
   lspinorb_ = lspinorb
   noncolin_ = noncolin

PW/pwcom.f90

@@ -150,12 +150,15 @@ MODULE klist
        nelec,             &! number of electrons
        nelup,             &! number of spin-up electrons (if two_fermi_energies=t)
        neldw,             &! number of spin-dw electrons (if two_fermi_energies=t)
+       tot_charge,        &! total charge
        b_length            ! length of the b vectors
   INTEGER :: &
        ngk(npk),          &! number of plane waves for each k point
        nks,               &! number of k points in this pool
        nkstot,            &! total number of k points
-       ngauss           ! type of smearing technique
+       ngauss,            &! type of smearing technique
+       tot_magnetization, &! nelup-neldw >= 0 (negative value means unspecified)
+       multiplicity        ! spin multiplicity
   LOGICAL :: &
        lgauss,         &! if .TRUE.: use gaussian broadening
        lxkcry,         &! if .TRUE.:k-pnts in cryst. basis accepted in input

PW/setup.f90

@@ -51,7 +51,8 @@ SUBROUTINE setup()
   USE gsmooth,            ONLY : doublegrid, gcutms
   USE klist,              ONLY : xk, wk, xqq, nks, nelec, degauss, lgauss, &
                                  lxkcry, nkstot, b_length, lcart, &
-                                 nelup, neldw, two_fermi_energies
+                                 nelup, neldw, two_fermi_energies, &
+                                 tot_charge, tot_magnetization, multiplicity
   USE lsda_mod,           ONLY : lsda, nspin, current_spin, isk, &
                                  starting_magnetization
   USE ktetra,             ONLY : nk1, nk2, nk3, k1, k2, k3, &
@@ -157,10 +158,10 @@ SUBROUTINE setup()
      !
 #if defined (__PGI)
      DO na = 1, nat
-        nelec = nelec + zv( ityp(na) )
+        nelec = nelec + zv( ityp(na) ) - tot_charge
      END DO
 #else
-     nelec = SUM( zv(ityp(1:nat)) )
+     nelec = SUM( zv(ityp(1:nat)) ) - tot_charge
 #endif
      !
   END IF