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