Added variable coretail_lmax to provide a max-value for l-expansion in

qpw_to_nmt. This variable should be added to xml-Schema!

cdn/cdnovlp.F90

@@ -452,7 +452,7 @@
              !           components
              !
           ENDIF ! mpi%irank ==0
-          l_cutoff=maxval(atoms%lmax(:atoms%ntype))
+          l_cutoff=input%coretail_lmax
 #ifdef CPP_MPI
           IF ( mpi%isize > 1 ) CALL mpi_bc_st(mpi,stars,qpwc)
 #endif

cdn/qpw_to_nmt.f90

@@ -122,16 +122,11 @@ CONTAINS
     DO k = mpi%irank+2,stars%ng3,mpi%isize
        cp = qpwc(k)*stars%nstr(k)
        IF (.NOT.oneD%odi%d1) THEN
-          CALL phasy1(&
-               &                  atoms,stars,sym,&
-               &                  cell,k,&
-               &                  pylm)
+          CALL phasy1(atoms,stars,sym,cell,k,pylm)
        ELSE
           !-odim
-          CALL od_phasy(&
-               &              atoms%ntype,stars%n3d,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
-               &              atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,&
-               &              pylm) !keep
+          CALL od_phasy(atoms%ntype,stars%n3d,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
+               atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,pylm) !keep
           !+odim
        END IF
        !
@@ -156,14 +151,11 @@ CONTAINS
                    DO jm = 1,sphhar%nmem(lh,nd)
                       m  = sphhar%mlh(jm,lh,nd)
                       lm = l*(l+1) + m + 1
-                      sm = sm + CONJG(sphhar%clnu(jm,lh,nd))&
-                           &                              *pylm(lm,n)
+                      sm = sm + CONJG(sphhar%clnu(jm,lh,nd)) *pylm(lm,n)
                    END DO
                    !$                if (.false.) THEN
-                   rho(:,lh,n,jspin) = rho(:,lh,n,jspin)&
-                        &                            + bsl_r(:,l) *  REAL(sm)
-                   rho(:,lh,n,jspin) = rho(:,lh,n,jspin)&
-                        &                            - bsl_i(:,l) * AIMAG(sm)
+                   rho(:,lh,n,jspin) = rho(:,lh,n,jspin) + bsl_r(:,l) *  REAL(sm)
+                   rho(:,lh,n,jspin) = rho(:,lh,n,jspin) - bsl_i(:,l) * AIMAG(sm)
                    !$                 endif
                    !$            rho_tmp(:,lh,n)=rho_tmp(:,lh,n)+bsl_r(:,l)*real(sm)
                    !$            rho_tmp(:,lh,n)=rho_tmp(:,lh,n)-bsl_i(:,l)*aimag(sm)

global/types.F90

@@ -554,6 +554,7 @@
         LOGICAL :: eonly
         LOGICAL :: film
         LOGICAL :: ctail
+        INTEGER :: coretail_lmax
         INTEGER :: itmax
         INTEGER :: maxiter
         INTEGER :: imix
@@ -621,7 +622,7 @@
      END TYPE
 
      TYPE t_obsolete
-        INTEGER:: lepr
+        INTEGER:: lepr !floating energy parameters...
         LOGICAL:: disp
         INTEGER:: ndvgrd
         REAL   :: chng

io/r_inpXML.F90

@@ -370,6 +370,7 @@ SUBROUTINE r_inpXML(&
   ! Get parameters for core electrons
 
   input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
+  input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
   input%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
   input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))
 

io/rw_inp.f90

@@ -588,6 +588,7 @@
       obsolete%l_f2u=.false.
       READ (UNIT=5,FMT=8050,END=99,ERR=99)&
      &                 input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u
+      input%coretail_lmax=99
       BACKSPACE(5)
       READ (UNIT=5,fmt='(A)') line
       input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )