Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

.gitlab-ci.yml

@@ -29,7 +29,7 @@ test-gfortran:
      paths:
        - build
   script:
-    - ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";cd /builds/fleur/fleur/build;ctest
+    - ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";export OMP_NUM_THREADS=4;cd /builds/fleur/fleur/build;ctest
   artifacts:
     when: on_failure
     paths:

eigen_soc/abcof_soc.F90

@@ -114,12 +114,12 @@ CONTAINS
                 ENDIF
                 !--->        loop over lapws
 #ifndef CPP_OLDINTEL
-                !$OMP PARALLEL DO &
-                !$OMP& DEFAULT(none)&
-                !$OMP& PRIVATE(k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,lo,nkvec,&
-                !$OMP& inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,lmp,inv_f,lm)&
-                !$OMP& SHARED(n,nn,natom,natom_l,noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,l_force,&
-                !$OMP& alo1,blo1,clo1,jatom,jspin,apw,const,nbasf0,acof,bcof,ccof,force,nat_start,nat_stop)
+                !!$OMP PARALLEL DO &
+                !!$OMP& DEFAULT(none)&
+                !!$OMP& PRIVATE(k,i,work_r,work_c,ccchi,kspin,fg,fk,s,r1,fj,dfj,l,df,wronk,tmk,phase,lo,nkvec,&
+                !!$OMP& inap,nap,j,fgr,fgp,s2h,s2h_e,fkr,fkp,ylm,ll1,m,c_0,c_1,c_2,lmp,inv_f,lm)&
+                !!$OMP& SHARED(n,nn,natom,natom_l,noco,atoms,sym,cell,oneD,lapw,nvmax,ne,zMat,usdus,ci,iintsp,eig,l_force,&
+                !!$OMP& alo1,blo1,clo1,jatom,jspin,apw,const,nbasf0,acof,bcof,ccof,force,nat_start,nat_stop)
 #endif
                 DO k = 1,nvmax
                    IF (zmat%l_real) THEN
@@ -217,7 +217,7 @@ CONTAINS
                    END DO
                 ENDDO ! loop over LAPWs (k)
 #ifndef CPP_OLDINTEL
-                !$OMP END PARALLEL DO
+                !!$OMP END PARALLEL DO
 #endif
                 IF (zmat%l_real) THEN
                    DEALLOCATE(work_r)

io/eig66_data.F90

@@ -30,9 +30,9 @@ module m_eig66_data
        INTEGER,ALLOCATABLE :: pe_basis(:,:),slot_basis(:,:)
        INTEGER,ALLOCATABLE :: pe_ev(:,:,:),slot_ev(:,:,:)
        INTEGER             :: irank
-       INTEGER,POINTER     :: neig_data(:)
-       REAL,POINTER        :: eig_data(:),zr_data(:), w_iks_data(:)
-       COMPLEX,POINTER     :: zc_data(:)
+       INTEGER,POINTER :: neig_data(:)
+       REAL,POINTER    :: eig_data(:),zr_data(:), w_iks_data(:)
+       COMPLEX,POINTER :: zc_data(:)
     END TYPE
     TYPE,EXTENDS(t_data):: t_data_hdf
 #ifdef CPP_HDF
@@ -82,7 +82,7 @@ module m_eig66_data
     INTEGER,INTENT(IN),OPTIONAL :: io_mode
     CLASS(t_data),pointer::d
 
-    TYPE(t_list),POINTER:: listpointer,lastinlist
+    TYPE(t_list),POINTER,ASYNCHRONOUS:: listpointer,lastinlist
     lastinlist=>null()
 
     listpointer=>linked_list