Changed behaviour of qfix and input%qfix variable

force/fix_by_gaussian.F90

@@ -34,7 +34,6 @@ CONTAINS
     INTEGER :: kr(3,sym%nop)
     COMPLEX :: sf,phas(sym%nop)
     INTEGER :: js,n,l,k,nat,j
-    TYPE(t_input)    :: inputtmp
 
     DO js=1,input%jspins
        DO n=1,atoms%ntype
@@ -67,10 +66,8 @@ CONTAINS
           ENDDO
        END DO
     END DO
-    inputtmp=input
-    inputtmp%qfix=1
-    CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,inputtmp,cell,oneD,&
-         den,noco%l_noco,mpi%isize==1,force_fix=.TRUE.,fix=fix)
+    CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
+         den,noco%l_noco,mpi%isize==1,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.)
   END SUBROUTINE fix_by_gaussian
 
   FUNCTION gaussian_r(r,alpha)

global/qfix.f90

@@ -12,7 +12,7 @@ MODULE m_qfix
 
 CONTAINS
   SUBROUTINE qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
-                  den,l_noco,l_printData,force_fix,fix)
+                  den,l_noco,l_printData,force_fix,fix,fix_pw_only)
 
     USE m_types
     USE m_cdntot
@@ -32,7 +32,7 @@ CONTAINS
     TYPE(t_potden),INTENT(INOUT) :: den
     LOGICAL,INTENT(IN)           :: l_noco,l_printData,force_fix
     REAL,    INTENT (OUT)        :: fix
-
+    LOGICAL,INTENT(IN),OPTIONAL  :: fix_pw_only
     !     .. Local Scalars ..
     LOGICAL :: l_qfixfile,fixtotal
     LOGICAL :: l_firstcall=.true.
@@ -40,11 +40,9 @@ CONTAINS
     INTEGER :: jm,lh,n,na
     !     ..
     fixtotal=.true. !this is the default
+    IF (PRESENT(fix_pw_only)) fixtotal=.NOT.fix_pw_only
     fix=1.0
-    if (l_firstcall) THEN
-       INQUIRE(file='qfix',exist=l_qfixfile)
-       IF (l_qfixfile) CALL judft_info("qfix file no longer supported, check the qfix option in inp.xml","INFO")
-       IF (input%qfix==1) fixtotal=.FALSE.
+    IF (l_firstcall) THEN
        l_firstcall=.false.
     ELSE
        IF (MOD(input%qfix,2)==0.AND..NOT.force_fix) RETURN

io/cdn_io.F90

@@ -993,7 +993,10 @@ MODULE m_cdn_io
             IF (mpi%irank==0) WRITE(6,*) "Using qfix to adjust density"
             CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
                  den,noco%l_noco,mpi%isize==1,force_fix=.TRUE.,fix=fix)
-         CASE(2)
+         CASE(2,3)
+            CALL qfix(mpi,stars,atoms,sym,vacuum,sphhar,input,cell,oneD,&
+                 den,noco%l_noco,mpi%isize==1,force_fix=.TRUE.,fix=fix,fix_pw_only=.true.)
+         CASE(4,5)
             CALL fix_by_gaussian(shifts,atoms,stars,mpi,sym,vacuum,sphhar,input,oned,cell,noco,den)
          CASE default
             CALL judft_error("Wrong choice of qfix in input")