Commit dbcba7f2 authored by Gregor Michalicek's avatar Gregor Michalicek

Open only a single eig file entry, not one for each iteration

...somehow this breaks certain tests. Cause is not yet known.
parent 45906f46
......@@ -68,7 +68,7 @@ CONTAINS
! ..
! .. Scalar Arguments ..
INTEGER,INTENT(IN) :: iter
INTEGER,INTENT(INOUT) :: eig_id
INTEGER,INTENT(IN) :: eig_id
! ..
!-odim
!+odim
......@@ -115,13 +115,10 @@ CONTAINS
!IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber '/),(/iter,v%iter/),&
! RESHAPE((/19,13,5,5/),(/2,2/)))
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,&
noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
!---> set up and solve the eigenvalue problem
!---> loop over spins
!---> set up k-point independent t(l'm',lm) matrices
CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
!---> set up and solve the eigenvalue problem
!---> loop over spins
!---> set up k-point independent t(l'm',lm) matrices
CALL mt_setup(atoms,sym,sphhar,input,noco,enpara,inden,v,mpi,results,DIMENSION,td,ud)
neigBuffer = 0
results%neig = 0
......
......@@ -104,7 +104,7 @@ CONTAINS
! .. Local Scalars ..
INTEGER:: eig_id, archiveType
INTEGER:: n,it,ithf
LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp
LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp, l_real
REAL :: fermiEnergyTemp, fix
#ifdef CPP_MPI
INCLUDE 'mpif.h'
......@@ -134,10 +134,6 @@ CONTAINS
!-Wannier
#ifdef CPP_CHASE
CALL init_chase(mpi,dimension,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
#endif
it = 0
ithf = 0
l_cont = ( it < input%itmax )
......@@ -168,6 +164,14 @@ CONTAINS
CALL vTemp%init(stars,atoms,sphhar,vacuum,DIMENSION%jspd,noco%l_noco,POTDEN_TYPE_POTTOT)
! Initialize potentials (end)
l_real=sym%invs.AND..NOT.noco%l_noco
eig_id=open_eig(mpi%mpi_comm,DIMENSION%nbasfcn,DIMENSION%neigd,kpts%nkpt,DIMENSION%jspd,&
noco%l_noco,.TRUE.,l_real,noco%l_soc,.FALSE.,mpi%n_size)
#ifdef CPP_CHASE
CALL init_chase(mpi,dimension,atoms,kpts,noco,sym%invs.AND..NOT.noco%l_noco)
#endif
scfloop:DO WHILE (l_cont)
it = it + 1
......@@ -455,6 +459,9 @@ CONTAINS
END DO scfloop ! DO WHILE (l_cont)
IF (mpi%irank.EQ.0) CALL closeXMLElement('scfLoop')
CALL close_eig(eig_id)
CALL juDFT_end("all done",mpi%irank)
CONTAINS
......
  • Note: Somehow the tests that break now only seem to be failing on my machine:

    The following tests FAILED:
    	 44 - FLEUR_MPI:Fe_bct (Failed)
    	 45 - FLEUR_MPI:Fe_bctXML (Failed)
    	 53 - FLEUR_MPI:Fe_bct_SOCXML (Failed)
    	 54 - FLEUR_MPI:Fe_fccXML (Failed)
    

    I compiled with ifort 18 and with HDF5 for the density. Maybe the problems are actually not related to this commit.

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