Move doswrite and Ek_write_sl to main/cdngen.F90

cdn/cdnval.F90

@@ -3,8 +3,8 @@ MODULE m_cdnval
 CONTAINS
   SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars,&
                     vacuum,dimension,sphhar,sym,obsolete,vTot,oneD,coreSpecInput,cdnvalKLoop,den,regCharges,results,&
-                    moments)
-    !
+                    moments,mcd,slab)
+
     !     ***********************************************************
     !         this subroutin is a modified version of cdnval.F.
     !         it calculates a layer charge distribution and an orbital
@@ -43,7 +43,7 @@ CONTAINS
     !     sqal     : l-like charge of each atom type. sum over all k-points
     !                and bands
     !***********************************************************************
-    !
+
     USE m_constants
     USE m_eig66_io,ONLY: write_dos
     USE m_genMTBasis
@@ -68,10 +68,8 @@ CONTAINS
     USE m_orbmom      ! coeffd for orbital moments
     USE m_qmtsl       ! These subroutines divide the input%film into vacuum%layers
     USE m_qintsl      ! (slabs) and intergate the DOS in these vacuum%layers
-    USE m_orbcomp     ! calculate corbital composition (like p_x,p_y,p_z)
-    USE m_Ekwritesl   ! and write to file.
+    USE m_orbcomp     ! calculate orbital composition (like p_x,p_y,p_z)
     USE m_abcrot2
-    USE m_doswrite
     USE m_eig66_io, ONLY : read_eig
     USE m_corespec, only : l_cs    ! calculation of core spectra (EELS)
     USE m_corespec_io, only : corespec_init
@@ -105,6 +103,8 @@ CONTAINS
     TYPE(t_potden),        INTENT(INOUT) :: den
     TYPE(t_regionCharges), INTENT(INOUT) :: regCharges
     TYPE(t_moments),       INTENT(INOUT) :: moments
+    TYPE(t_mcd),           INTENT(INOUT) :: mcd
+    TYPE(t_slab),          INTENT(INOUT) :: slab
 
     !     .. Scalar Arguments ..
     INTEGER, INTENT(IN)              :: eig_id,jspin
@@ -131,9 +131,7 @@ CONTAINS
     TYPE (t_denCoeffs)        :: denCoeffs
     TYPE (t_denCoeffsOffdiag) :: denCoeffsOffdiag
     TYPE (t_force)            :: force
-    TYPE (t_slab)             :: slab
     TYPE (t_eigVecCoeffs)     :: eigVecCoeffs
-    TYPE (t_mcd)              :: mcd
     TYPE (t_usdus)            :: usdus
     TYPE (t_zMat)             :: zMat
     TYPE (t_orbcomp)          :: orbcomp
@@ -393,16 +391,6 @@ CONTAINS
 
        IF(l_cs) CALL corespec_ddscs(jspin,input%jspins)
 
-       IF (((jspin.eq.input%jspins).OR.noco%l_mperp) .AND. (banddos%dos.or.banddos%vacdos.or.input%cdinf) ) THEN
-          CALL timestart("cdnval: dos")
-          CALL doswrite(eig_id,dimension,kpts,atoms,vacuum,input,banddos,&
-                        sliceplot,noco,sym,cell,mcd,results,slab%nsld,oneD)
-          IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
-             CALL Ek_write_sl(eig_id,dimension,kpts,atoms,vacuum,input,jspin,sym,cell,slab)
-          END IF
-          CALL timestop("cdnval: dos")
-       END IF
-
        DO ispin = jsp_start,jsp_end
 
           !--->      check continuity of charge density
@@ -438,10 +426,5 @@ CONTAINS
     CALL MPI_BARRIER(mpi%mpi_comm,ie) ! Synchronizes the RMA operations
 #endif
 
-    IF ((jsp_end.EQ.input%jspins)) THEN
-       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)
-    END IF
-
   END SUBROUTINE cdnval
 END MODULE m_cdnval

main/cdngen.F90

@@ -34,6 +34,8 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    USE m_magMoms
    USE m_orbMagMoms
    USE m_cdncore
+   USE m_doswrite
+   USE m_Ekwritesl
 #ifdef CPP_MPI
    USE m_mpi_bc_potden
 #endif
@@ -69,8 +71,11 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    TYPE(t_noco)          :: noco_new
    TYPE(t_regionCharges) :: regCharges
    TYPE(t_moments)       :: moments
+   TYPE(t_mcd)           :: mcd
+   TYPE(t_slab)          :: slab
    TYPE(t_cdnvalKLoop)   :: cdnvalKLoop
 
+
    !Local Scalars
    REAL                  :: fix, qtot, dummy
    INTEGER               :: jspin, jspmax
@@ -90,10 +95,24 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
       CALL timestart("cdngen: cdnval")
       CALL cdnvalKLoop%init(mpi,input,kpts,banddos,noco,results,jspin,sliceplot)
       CALL cdnval(eig_id,mpi,kpts,jspin,sliceplot,noco,input,banddos,cell,atoms,enpara,stars,vacuum,dimension,&
-                  sphhar,sym,obsolete,vTot,oneD,coreSpecInput,cdnvalKLoop,outDen,regCharges,results,moments)
+                  sphhar,sym,obsolete,vTot,oneD,coreSpecInput,cdnvalKLoop,outDen,regCharges,results,moments,mcd,slab)
       CALL timestop("cdngen: cdnval")
    END DO
 
+   IF (mpi%irank.EQ.0) THEN
+      IF (banddos%dos.or.banddos%vacdos.or.input%cdinf) THEN
+         CALL timestart("cdnval: dos")
+         CALL doswrite(eig_id,dimension,kpts,atoms,vacuum,input,banddos,sliceplot,noco,sym,cell,mcd,results,slab%nsld,oneD)
+         IF (banddos%dos.AND.(banddos%ndir.EQ.-3)) THEN
+            CALL Ek_write_sl(eig_id,dimension,kpts,atoms,vacuum,input,jspmax,sym,cell,slab)
+         END IF
+         CALL timestop("cdnval: dos")
+      END IF
+   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 (mpi%irank.EQ.0) THEN
       CALL cdntot(stars,atoms,sym,vacuum,input,cell,oneD,outDen,.TRUE.,qtot,dummy)
       CALL closeXMLElement('valenceDensity')

types/types_cdnval.f90

@@ -535,6 +535,14 @@ SUBROUTINE slab_init(thisSlab,banddos,dimension,atoms,cell)
 
    nsld=1
 
+   IF (ALLOCATED(thisSlab%nmtsl)) DEALLOCATE(thisSlab%nmtsl)
+   IF (ALLOCATED(thisSlab%nslat)) DEALLOCATE(thisSlab%nslat)
+   IF (ALLOCATED(thisSlab%zsl)) DEALLOCATE(thisSlab%zsl)
+   IF (ALLOCATED(thisSlab%volsl)) DEALLOCATE(thisSlab%volsl)
+   IF (ALLOCATED(thisSlab%volintsl)) DEALLOCATE(thisSlab%volintsl)
+   IF (ALLOCATED(thisSlab%qintsl)) DEALLOCATE(thisSlab%qintsl)
+   IF (ALLOCATED(thisSlab%qmtsl)) DEALLOCATE(thisSlab%qmtsl)
+
    IF ((banddos%ndir.EQ.-3).AND.banddos%dos) THEN
       CALL slab_dim(atoms, nsld)
       ALLOCATE (thisSlab%nmtsl(atoms%ntype,nsld))
@@ -605,6 +613,11 @@ SUBROUTINE mcd_init1(thisMCD,banddos,dimension,input,atoms)
    TYPE(t_input),         INTENT(IN)    :: input
    TYPE(t_atoms),         INTENT(IN)    :: atoms
 
+   IF (ALLOCATED(thisMCD%ncore)) DEALLOCATE(thisMCD%ncore)
+   IF (ALLOCATED(thisMCD%e_mcd)) DEALLOCATE(thisMCD%e_mcd)
+   IF (ALLOCATED(thisMCD%m_mcd)) DEALLOCATE(thisMCD%m_mcd)
+   IF (ALLOCATED(thisMCD%mcd)) DEALLOCATE(thisMCD%mcd)
+
    ALLOCATE (thisMCD%ncore(atoms%ntype))
    ALLOCATE (thisMCD%e_mcd(atoms%ntype,input%jspins,dimension%nstd))
    IF (banddos%l_mcd) THEN