Input for Pulay added

io/r_inpXML.F90

@@ -329,6 +329,8 @@ CONTAINS
          input%imix = 5
       CASE ('Anderson')
          input%imix = 7
+      CASE ("Pulay")
+         input%imix = 9
       CASE DEFAULT
          STOP 'Error: unknown mixing scheme selected!'
       END SELECT

io/xml/FleurInputSchema.xsd

@@ -879,6 +879,7 @@
          <xsd:enumeration value="Broyden1"/>
          <xsd:enumeration value="Broyden2"/>
          <xsd:enumeration value="Anderson"/>
+	 <xsd:enumeration value="Pulay"/>
       </xsd:restriction>
    </xsd:simpleType>
 

main/mix.F90

@@ -78,8 +78,10 @@ contains
           write( 6, fmt='(a,f10.5)' ) 'BROYDEN SECOND MIXING',input%alpha
        case( 7 )
           write( 6, fmt='(a,f10.5)' ) 'ANDERSON GENERALIZED',input%alpha
+       case ( 9 )
+          write( 6, fmt='(a,f10.5)' ) 'PULAY MIXING',input%alpha
        case default
-          call juDFT_error( "mix: input%imix =/= 0,3,5,7 ", calledby ="mix" )
+          call juDFT_error( "mix: input%imix =/= 0,3,5,7,9 ", calledby ="mix" )
        end select
 
        if ( input%jspins == 2 .and. input%imix /= 0 ) then
@@ -119,8 +121,10 @@ contains
     !if(it>1.and.input%imix==9) CALL pulay(input%alpha,fsm,sm)
     if(it>1.and.(input%imix==3.or.input%imix==5.or.input%imix==7)) Call broyden(input%alpha,fsm,sm)
     !PRINT *,"ATTENTION Broyden replaced by Pulay"
-    IF (it>1.and.input%imix==9) CALL pulay(input%alpha,fsm,sm)
-
+    IF (it>1.and.input%imix==9) THEN
+       CALL pulay(input%alpha,fsm,sm)
+       if (it==input%maxiter) call mixing_history_limit(1)
+    endif
     !extracte mixed density 
     inDen%pw=0.0;inDen%mt=0.0
     IF (ALLOCATED(inDen%vacz)) inden%vacz=0.0

mix/mixing_history.F90

@@ -10,7 +10,7 @@ MODULE m_mixing_history
   INTEGER:: iter_stored=0
   TYPE(t_mixvector),ALLOCATABLE::sm_store(:),fsm_store(:)
   PUBLIC :: mixing_history,mixing_history_reset,mixing_history_store
-  PUBLIC :: mixing_history_open,mixing_history_close
+  PUBLIC :: mixing_history_open,mixing_history_close,mixing_history_limit
 CONTAINS
   
   SUBROUTINE mixing_history_open(mpi,maxiter)
@@ -82,7 +82,7 @@ CONTAINS
     endif
     IF (iter_stored+1==maxiter.AND.imix.NE.9) iter_stored=0 !This is a broyden method which has to 
                                                             !be reset as soon as maxiter is reached
-    it=MIN(iter_stored+1,maxiter+1)
+    it=iter_stored+1
     allocate(sm(it),fsm(it))
     CALL sm(it)%alloc()
     CALL fsm(it)%alloc()
@@ -90,17 +90,17 @@ CONTAINS
     CALL fsm(it)%from_density(outDen)
     !store the difference fsm - sm in fsm
     fsm(it) = fsm(it) - sm(it)
-    do n=it-1,1,-1 !Copy from storage
+    do n=1,it-1 !Copy from storage
        sm(n)=sm_store(n)
        fsm(n)=fsm_store(n)
     ENDDO
     if(iter_stored<maxiter) THEN
        iter_stored=iter_stored+1
-       sm_store(:iter_stored)=sm(:iter_stored)
-       fsm_store(:iter_stored)=fsm(:iter_stored)
+       sm_store(iter_stored)=sm(iter_stored)
+       fsm_store(iter_stored)=fsm(iter_stored)
     else
-       sm_store(:maxiter-1)=sm(2:maxiter)
-       fsm_store(:maxiter-1)=fsm(2:maxiter)
+       sm_store(:maxiter)=sm(2:maxiter+1)
+       fsm_store(:maxiter)=fsm(2:maxiter+1)
     endif
   end subroutine mixing_history
 
@@ -112,6 +112,17 @@ CONTAINS
     PRINT *, "Reset of history"
     IF (mpi%irank==0) CALL system('rm mixing_history*')
   END SUBROUTINE mixing_history_reset
+
+  subroutine mixing_history_limit(len)
+    IMPLICIT NONE
+    INTEGER,INTENT(in)::len
+
+    if (iter_stored>len) then
+       fsm_store(:len)=fsm_store(iter_stored-len+1:iter_stored)
+       sm_store(:len)=sm_store(iter_stored-len+1:iter_stored)
+       iter_stored=len
+    end if
+  end subroutine mixing_history_limit
   
   SUBROUTINE mixing_history_store(fsm)
     IMPLICIT NONE