Commit c00f4be8 authored by Matthias Redies's avatar Matthias Redies

Merge develop

parents 802af398 fd5d586b
......@@ -252,6 +252,8 @@ CONTAINS
#elif (defined(CPP_AIX)&&!defined(__PGI))
CALL xl__trbk()
#endif
! cause an error, so that the compiler generates a stacktrace
DEALLOCATE(a)
ENDIF
#if defined(CPP_MPI)
......
......@@ -112,20 +112,20 @@ CONTAINS
!--> ener & sqal
n=4*atoms%ntype
ALLOCATE(r_b(n))
CALL MPI_REDUCE(regCharges%ener(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%ener(:,:,jspin), 1)
CALL MPI_REDUCE(regCharges%sqal(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%sqal(:,:,jspin), 1)
CALL MPI_ALLREDUCE(regCharges%ener(0:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%ener(0:,:,jspin), 1)
CALL MPI_ALLREDUCE(regCharges%sqal(0:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%sqal(0:,:,jspin), 1)
DEALLOCATE (r_b)
!--> svac & pvac
IF ( input%film ) THEN
n=SIZE(regCharges%svac,1)
ALLOCATE(r_b(n))
CALL MPI_REDUCE(regCharges%svac(:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%svac(:,jspin), 1)
CALL MPI_REDUCE(regCharges%pvac(:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%pvac(:,jspin), 1)
CALL MPI_ALLREDUCE(regCharges%svac(:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%svac(:,jspin), 1)
CALL MPI_ALLREDUCE(regCharges%pvac(:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%pvac(:,jspin), 1)
DEALLOCATE (r_b)
ENDIF
......@@ -237,14 +237,10 @@ CONTAINS
CALL CPP_BLAS_scopy(n, r_b, 1, denCoeffs%aclo(:,:,jspin), 1)
CALL MPI_ALLREDUCE(denCoeffs%bclo(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM, MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, denCoeffs%bclo(:,:,jspin), 1)
CALL MPI_REDUCE(regCharges%enerlo(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) THEN
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%enerlo(:,:,jspin), 1)
ENDIF
CALL MPI_REDUCE(regCharges%sqlo(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,0, MPI_COMM_WORLD,ierr)
IF (mpi%irank.EQ.0) THEN
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%sqlo(:,:,jspin), 1)
ENDIF
CALL MPI_ALLREDUCE(regCharges%enerlo(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%enerlo(:,:,jspin), 1)
CALL MPI_ALLREDUCE(regCharges%sqlo(:,:,jspin),r_b,n,CPP_MPI_REAL,MPI_SUM,MPI_COMM_WORLD,ierr)
CALL CPP_BLAS_scopy(n, r_b, 1, regCharges%sqlo(:,:,jspin), 1)
DEALLOCATE (r_b)
n = atoms%nlod * atoms%nlod * atoms%ntype
......
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