Commit 2dd1d086 authored by Matthias Redies's avatar Matthias Redies

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

parents dfb104ff 5ec7d6ae
...@@ -72,6 +72,7 @@ CONTAINS ...@@ -72,6 +72,7 @@ CONTAINS
CALL timestart("cdnmt") CALL timestart("cdnmt")
IF (mpi%irank==0) THEN
ALLOCATE(rho_loc(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,jspd)) ALLOCATE(rho_loc(atoms%jmtd,0:sphhar%nlhd,atoms%ntype,jspd))
ALLOCATE(chmom(atoms%ntype,jsp_start:jsp_end)) ALLOCATE(chmom(atoms%ntype,jsp_start:jsp_end))
IF (noco%l_mperp) THEN IF (noco%l_mperp) THEN
...@@ -105,7 +106,7 @@ CONTAINS ...@@ -105,7 +106,7 @@ CONTAINS
qmtl = 0 qmtl = 0
!$OMP DO !$OMP DO
DO itype = 1 + mpi%irank, atoms%ntype, mpi%isize DO itype = 1 + mpi%irank, atoms%ntype!, mpi%isize
na = 1 na = 1
DO i = 1, itype - 1 DO i = 1, itype - 1
na = na + atoms%neq(i) na = na + atoms%neq(i)
...@@ -254,6 +255,7 @@ CONTAINS ...@@ -254,6 +255,7 @@ CONTAINS
!$OMP END PARALLEL !$OMP END PARALLEL
#ifdef CPP_MPI #ifdef CPP_MPI
IF (.false.) THEN
n_buf=atoms%jmtd*(1+sphhar%nlhd)*atoms%ntype*jspd n_buf=atoms%jmtd*(1+sphhar%nlhd)*atoms%ntype*jspd
ALLOCATE(buf_r(n_buf)) ALLOCATE(buf_r(n_buf))
CALL MPI_REDUCE(rho_loc(1,0,1,1),buf_r,n_buf,CPP_MPI_REAL,MPI_SUM,0,MPI_COMM_WORLD,ierr) CALL MPI_REDUCE(rho_loc(1,0,1,1),buf_r,n_buf,CPP_MPI_REAL,MPI_SUM,0,MPI_COMM_WORLD,ierr)
...@@ -281,13 +283,14 @@ CONTAINS ...@@ -281,13 +283,14 @@ CONTAINS
IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n_buf,buf_c,1,qa21(1),1) IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n_buf,buf_c,1,qa21(1),1)
DEALLOCATE (buf_c) DEALLOCATE (buf_c)
ENDIF ENDIF
ENDIF
#endif #endif
rho = rho + rho_loc rho = rho + rho_loc
moments%chmom(:,jsp_start:jsp_end) = chmom(:,jsp_start:jsp_end) moments%chmom(:,jsp_start:jsp_end) = chmom(:,jsp_start:jsp_end)
IF (noco%l_mperp) moments%qa21 = moments%qa21 + qa21 IF (noco%l_mperp) moments%qa21 = moments%qa21 + qa21
IF (noco%l_soc) moments%clmom(:,:,jsp_start:jsp_end) = clmom(:,:,jsp_start:jsp_end) IF (noco%l_soc) moments%clmom(:,:,jsp_start:jsp_end) = clmom(:,:,jsp_start:jsp_end)
IF (mpi%irank==0) THEN !IF (mpi%irank==0) THEN
WRITE (6,FMT=8000) WRITE (6,FMT=8000)
WRITE (16,FMT=8000) WRITE (16,FMT=8000)
8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',& 8000 FORMAT (/,5x,'l-like charge',/,t6,'atom',t15,'s',t24,'p',&
......
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