add new timers and use ylm4

hybrid/coulombmatrix.F90

@@ -1726,6 +1726,7 @@ CONTAINS
       USE m_util, ONLY: harmonicsr, rorderp, rorderpf
       USE m_types
       USE m_juDFT
+      use m_ylm
       IMPLICIT NONE
 
       TYPE(t_mpi), INTENT(IN)   :: mpi
@@ -1917,7 +1918,7 @@ CONTAINS
                END IF
                IF (ishell .GT. conv(maxl) .AND. maxl .NE. 0) maxl = maxl - 1
                call timestart("harmonics")
-               CALL harmonicsr(y, ra, maxl)
+               call ylm4(maxl, ra, y)
                call timestop("harmonics")
                y = CONJG(y)
                call timestart("kloop")

hybrid/exchange_val_hf.F90

@@ -183,6 +183,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
    INTEGER              :: ierr,ierr2,length,rank
    CHARACTER(LEN=MPI_MAX_ERROR_STRING) :: errmsg
 #endif
+   CALL timestart("valence exchange calculation")
      
    IF(initialize) THEN !it .eq. 1 .and. nk .eq. 1) THEN
       call calc_divergence(cell,kpts,divergence)
@@ -508,6 +509,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
    ELSE
       mat_ex%data_c=exch_vv
    END IF
+   CALL timestop("valence exchange calculation")
      
 END SUBROUTINE exchange_valence_hf
 

hybrid/hsfock.F90

@@ -121,6 +121,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
    a_ex=xcpot%get_exchange_weight()
 
    ! read in lower triangle part of overlap matrix from direct acces file olap
+   call timestart("read in olap")
    nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco)
    call olap%alloc(sym%invs,nbasfcn)
    call read_olap(olap, kpts%nkpt*(jsp-1)+nk)
@@ -138,6 +139,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
       END DO
       olap%data_c=conjg(olap%data_c)
    END IF
+   call timestop("read in olap")
 
    IF(hybrid%l_calhf) THEN
       ncstd = sum( (/ ( (hybdat%nindxc(l,itype)*(2*l+1)*atoms%neq(itype),l=0,hybdat%lmaxc(itype)), itype = 1,atoms%ntype) /) )
@@ -166,12 +168,10 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
 
       ! calculate contribution from valence electrons to the
       ! HF exchange
-      CALL timestart("valence exchange calculation")
       ex%l_real=sym%invs
       CALL exchange_valence_hf(nk,kpts,nkpt_EIBZ, sym,atoms,hybrid,cell,dimension,input,jsp,hybdat,mnobd,lapw,&
                                eig_irr,results,parent,pointer_EIBZ,n_q,wl_iks,it,xcpot,noco,nsest,indx_sest,&
                                mpi,ex)
-      CALL timestop("valence exchange calculation")
    
       CALL timestart("core exchange calculation")
 

hybrid/wavefproducts.F90

@@ -1587,6 +1587,7 @@
           IF( iatom1 .gt. iatom2 ) CYCLE
 
           IF( iatom1 .ne. iatom2 ) THEN
+            call timestart("iatom1 neq iatom2")
             ! loop over l of mixed basis
             DO l = 0,hybrid%lcutm1(itype)
               ! loop over basis functions products, which belong to l
@@ -1709,8 +1710,9 @@
               lm_0 = lm_0 + hybrid%nindxm1(l,itype) * (2*l+1) ! go to the lm start index of the next l-quantum number
               IF(lm.ne.lm_0) STOP 'wavefproducts_inv5: counting of lm-index incorrect (bug?)'
             END DO !l
-
+            call timestop("iatom1 neq iatom2")
           ELSE !case: iatom1==iatom2
+            call timestart("iatom1 eq iatom2")
 
              ! loop over l of mixed basis
             monepl = -1
@@ -2251,6 +2253,7 @@
               IF(lm.ne.lm_0) STOP 'wavefproducts_inv5: counting of lm-index incorrect (bug?)'
             END DO !l
 
+            call timestop("iatom1 eq iatom2")
           END IF  ! iatom1 .ne. iatom2
 
           lm_0 = lm_00
@@ -2258,10 +2261,6 @@
         iiatom = iiatom + atoms%neq(itype)
         lm_00  = lm_00 + atoms%neq(itype)*ioffset
       END DO  !itype
-
-
-
-      
       CALL timestop("wavefproducts_inv5")
 
      

main/fleur_init.F90

@@ -266,7 +266,7 @@
           CALL MPI_BCAST(atoms%lmaxd,1,MPI_INTEGER,0,mpi%mpi_comm,ierr)
           call MPI_BCAST( input%preconditioning_param, 1, MPI_DOUBLE_PRECISION, 0, mpi%mpi_comm, ierr )
 #endif
-          CALL ylmnorm_init(atoms%lmaxd)
+          CALL ylmnorm_init(max(atoms%lmaxd, 2*hybrid%lexp))
           !
           !--> determine more dimensions
           !

types/types_setup.F90

@@ -286,7 +286,7 @@ MODULE m_types_setup
       LOGICAL               ::  l_calhf = .false.
       LOGICAL               ::  l_addhf = .false.
       INTEGER               ::  ewaldlambda
-      INTEGER               ::  lexp
+      INTEGER               ::  lexp = 0
       INTEGER               ::  bands1 !Only read in
       INTEGER               ::  nbasp
       INTEGER               ::  maxlcutm1