BUG FIX: check of lspinorb flag consistency was assuming wrong precedence of .neqv. operator.

Small fix to the print out of the scattering energy (when Nchannels=0).
GS


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5896 c92efa57-630b-4861-b058-cf58834340f0

Doc/release-notes

@@ -1,5 +1,9 @@
 Fixed in version 4.1.1:
 
+  * Check of lspinorb flag consistency between left/right lead and
+    scattering region in pwcond.x was not working properly; wrong
+    print-out of E-Ef when Nchannels=0 also fixed.
+
   * Check on convergence of variable-cell damped dynamics was not
     working as expected in the presence of constraints
 

PWCOND/cond_out.f90

@@ -36,9 +36,11 @@ SUBROUTINE cond_out ()
   endif
 
   if(nspin.eq.4) then
-    write(stdout,'(/,9x, ''Noncollinear calculations'')')
-    if(lspinorb)   &
-    write(stdout,'(/,9x, ''Noncollinear calculations with spin-orbit'')')
+    if(lspinorb) then
+      write(stdout,'(/,9x, ''Noncollinear calculations with spin-orbit'')')
+    else
+      write(stdout,'(/,9x, ''Noncollinear calculations'')')
+    endif
   endif
 
   write (stdout, 300) nrx, nry, nz1

PWCOND/do_cond.f90

@@ -314,10 +314,10 @@ ELSE
   IF (two_fermi_energies.or.i_cons /= 0) &
      CALL errore('pwcond',&
      'The pwcond code with constrained magnetization is not yet available',1)
-  IF (ikind==1.and.lso_l.neqv.lso_s) &
+  IF (ikind==1.and.(lso_l.neqv.lso_s)) &
      CALL errore('pwcond',&
      'Spin-orbit flag in left lead and scattering region do not match',1)
-  IF (ikind==2.and.(lso_l.neqv.lso_s.or.lso_r.neqv.lso_s)) &
+  IF (ikind==2.and.((lso_l.neqv.lso_s).or.(lso_r.neqv.lso_s))) &
      CALL errore('pwcond',&
      'Spin-orbit flag in left, right lead and scattering region do not match',1)
 ENDIF

PWCOND/transmit.f90

@@ -48,6 +48,9 @@ implicit none
   endif
 !--
 
+! electron scattering energy in eV with respect to the Fermi level
+  eev = earr(ien)
+
 !--
 ! Goes further only if nchan_in, nchan_out <> 0 or
 ! nchan_in <> 0 and nchan_out = 0 but lorb = .t.
@@ -71,7 +74,6 @@ implicit none
     write(stdout,*)
   endif
 
-  eev = earr(ien)
   ntran=4*n2d+npol*(norbs+nocrosl+nocrosr)
 
   allocate( ipiv( ntran ) )