Commit a81e8a17 authored by Matthias Redies's avatar Matthias Redies

some cosmetics

parent de788077
......@@ -92,7 +92,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL slab%init(banddos,dimension,atoms,cell,input,kpts)
CALL orbcomp%init(input,banddos,dimension,atoms,kpts)
IF (mpi%irank.EQ.0) CALL openXMLElementNoAttributes('valenceDensity')
IF (mpi%irank == 0) CALL openXMLElementNoAttributes('valenceDensity')
!In a non-collinear calcuation where the off-diagonal part of the
!density matrix in the muffin-tins is calculated, the a- and
......@@ -106,7 +106,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
sphhar,sym,vTot,oneD,cdnvalJob,outDen,regCharges,dos,results,moments,coreSpecInput,mcd,slab,orbcomp)
END DO
IF (mpi%irank.EQ.0) THEN
IF (mpi%irank == 0) THEN
IF (banddos%dos.or.banddos%vacdos.or.input%cdinf) THEN
#ifdef CPP_HDF
CALL openBandDOSFile(banddosFile_id,input,atoms,cell,kpts)
......@@ -115,7 +115,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
#endif
CALL timestart("cdngen: dos")
CALL doswrite(eig_id,dimension,kpts,atoms,vacuum,input,banddos,sliceplot,noco,sym,cell,dos,mcd,results,slab,orbcomp,oneD)
IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
IF (banddos%dos.AND.(banddos%ndir == -3)) THEN
CALL Ek_write_sl(eig_id,dimension,kpts,atoms,vacuum,input,jspmax,sym,cell,dos,slab,orbcomp,results)
END IF
CALL timestop("cdngen: dos")
......@@ -123,15 +123,15 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
END IF
IF ((banddos%dos.OR.banddos%vacdos).AND.(banddos%ndir/=-2)) CALL juDFT_end("DOS OK",mpi%irank)
IF (vacuum%nstm.EQ.3) CALL juDFT_end("VACWAVE OK",mpi%irank)
IF (vacuum%nstm == 3) CALL juDFT_end("VACWAVE OK",mpi%irank)
IF (mpi%irank.EQ.0) THEN
IF (mpi%irank == 0) THEN
CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
CALL closeXMLElement('valenceDensity')
END IF ! mpi%irank = 0
IF (sliceplot%slice) THEN
IF (mpi%irank.EQ.0) THEN
IF (mpi%irank == 0) THEN
CALL writeDensity(stars,vacuum,atoms,cell,sphhar,input,sym,oneD,CDN_ARCHIVE_TYPE_CDN_const,CDN_INPUT_DEN_const,&
0,-1.0,0.0,.FALSE.,outDen,'cdn_slice')
END IF
......@@ -143,12 +143,12 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
CALL enpara%calcOutParams(input,atoms,vacuum,regCharges)
IF (mpi%irank.EQ.0) THEN
IF (mpi%irank == 0) THEN
CALL openXMLElementNoAttributes('allElectronCharges')
CALL qfix(stars,atoms,sym,vacuum,sphhar,input,cell,oneD,outDen,noco%l_noco,.TRUE.,.true.,fix)
CALL closeXMLElement('allElectronCharges')
IF (input%jspins.EQ.2) THEN
IF (input%jspins == 2) THEN
noco_new = noco
!Calculate and write out spin densities at the nucleus and magnetic moments in the spheres
......@@ -162,7 +162,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF (noco%l_soc) CALL orbMagMoms(dimension,atoms,noco,moments%clmom)
END IF
END IF ! mpi%irank.EQ.0
END IF ! mpi%irank == 0
#ifdef CPP_MPI
CALL mpi_bc_potden(mpi,stars,sphhar,atoms,input,vacuum,oneD,noco,outDen)
......
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