Commit 4d9ef282 authored by Gregor Michalicek's avatar Gregor Michalicek

Cleanup in main/cdngen.F90 and main/fleur.F90

parent 5058672a
This diff is collapsed.
......@@ -572,7 +572,7 @@ CONTAINS
CALL cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
DIMENSION,kpts,atoms,sphhar,stars,sym,obsolete,&
enpara,cell,noco,jij,results,oneD,coreSpecInput,&
outDen)
inDen%iter,outDen)
IF ( noco%l_soc .AND. (.NOT. noco%l_noco) ) dimension%neigd=dimension%neigd/2
!+t3e
......@@ -601,33 +601,10 @@ CONTAINS
CALL juDFT_end("NDIR",mpi%irank)
END IF
! ----> output potential and potential difference
!----> output potential and potential difference
IF (obsolete%disp) THEN
reap = .FALSE.
input%total = .FALSE.
! Initialize and load outDen density (start)
CALL outDen%init(stars,atoms,sphhar,vacuum,oneD,DIMENSION%jspd,.FALSE.)
IF (noco%l_noco) THEN
ALLOCATE (outDen%cdom(stars%ng3),outDen%cdomvz(vacuum%nmzd,2))
ALLOCATE (outDen%cdomvxy(vacuum%nmzxyd,oneD%odi%n2d-1,2))
ELSE
ALLOCATE (outDen%cdom(1),outDen%cdomvz(1,1),outDen%cdomvxy(1,1,1))
END IF
IF(mpi%irank.EQ.0) THEN
CALL readDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN1_const,CDN_OUTPUT_DEN_const,&
0,fermiEnergyTemp,l_qfix,outDen%iter,outDen%mt,outDen%pw,outDen%vacz,outDen%vacxy,&
outDen%cdom,outDen%cdomvz,outDen%cdomvxy)
CALL timestart("Qfix")
CALL qfix(stars,atoms,sym,vacuum, sphhar,input,cell,oneD,outDen%pw,outDen%vacxy,outDen%mt,outDen%vacz,&
.FALSE.,.false.,fix)
CALL timestop("Qfix")
END IF
#ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,outDen)
#endif
! Initialize and load outDen density (end)
CALL timestart("generation of potential (total)")
CALL vgen(hybrid,reap,input,xcpot,DIMENSION, atoms,sphhar,stars,vacuum,sym,&
obsolete,cell,oneD,sliceplot,mpi, results,noco,outDen,v,vx)
......@@ -635,18 +612,14 @@ CONTAINS
CALL potdis(stars,vacuum,atoms,sphhar, input,cell,sym)
END IF
!
!i ----> total energy
!
!----> total energy
CALL timestart('determination of total energy')
CALL totale(atoms,sphhar,stars,vacuum,DIMENSION,&
sym,input,noco,cell,oneD,xcpot,hybrid,it,results)
CALL timestop('determination of total energy')
! in case of parallel processing, the total energy calculation is done
! only for irank.eq.0, since no parallelization is required here. once
! a force calculation is applied, however, the irank.eq.0 process is
......
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