Minor cleanup related with last commit

cdn/cdnval.F90

@@ -2,7 +2,7 @@ MODULE m_cdnval
   use m_juDFT
 CONTAINS
   SUBROUTINE cdnval(eig_id, mpi,kpts,jspin,sliceplot,noco, input,banddos,cell,atoms,enpara,stars,&
-                    vacuum,dimension,sphhar,sym,obsolete,vTot,oneD,coreSpecInput,den,regCharges,results,&
+                    vacuum,dimension,sphhar,sym,obsolete,vTot,oneD,coreSpecInput,cdnvalKLoop,den,regCharges,results,&
                     moments)
     !
     !     ***********************************************************
@@ -105,6 +105,7 @@ CONTAINS
     TYPE(t_atoms),         INTENT(IN)    :: atoms
     TYPE(t_coreSpecInput), INTENT(IN)    :: coreSpecInput
     TYPE(t_potden),        INTENT(IN)    :: vTot
+    TYPE(t_cdnvalKLoop),   INTENT(IN)    :: cdnvalKLoop
     TYPE(t_potden),        INTENT(INOUT) :: den
     TYPE(t_regionCharges), INTENT(INOUT) :: regCharges
     TYPE(t_moments),       INTENT(INOUT) :: moments
@@ -144,7 +145,6 @@ CONTAINS
     TYPE (t_usdus)            :: usdus
     TYPE (t_zMat)             :: zMat
     TYPE (t_orbcomp)          :: orbcomp
-    TYPE (t_cdnvalKLoop)      :: cdnvalKLoop
 
     l_real = sym%invs.AND.(.NOT.noco%l_soc).AND.(.NOT.noco%l_noco)
 
@@ -199,9 +199,6 @@ CONTAINS
     END IF
 8000 FORMAT (/,/,10x,'valence density: spin=',i2)
 
-    skip_tt = dot_product(enpara%skiplo(:atoms%ntype,jspin),atoms%neq(:atoms%ntype))
-    IF (noco%l_soc.OR.noco%l_noco)  skip_tt = 2 * skip_tt
-
     l_write = input%cdinf.AND.mpi%irank==0
 
     DO n = 1,atoms%ntype
@@ -227,10 +224,9 @@ CONTAINS
     END DO
     DEALLOCATE (f,g,flo)
 
-    ALLOCATE (we(dimension%neigd))
-
-    CALL cdnvalKLoop%init(mpi,input,kpts,banddos,noco,results,jspin,sliceplot)
-
+    skip_tt = dot_product(enpara%skiplo(:atoms%ntype,jspin),atoms%neq(:atoms%ntype))
+    IF (noco%l_soc.OR.noco%l_noco)  skip_tt = 2 * skip_tt
+    ALLOCATE (we(MAXVAL(cdnvalKLoop%noccbd(:))))
     jsp = MERGE(1,jspin,noco%l_noco)
 
     DO ikpt = cdnvalKLoop%ikptStart, cdnvalKLoop%nkptExtended, cdnvalKLoop%ikptIncrement
@@ -286,12 +282,6 @@ CONTAINS
 
        IF (noccbd.EQ.0) GO TO 199
 
-       !--->    in normal iterations the charge density of the unoccupied
-       !--->    does not need to be calculated (in pwden, vacden and abcof)
-       IF (banddos%dos.AND. .NOT.(cdnvalKLoop%l_evp.AND.(mpi%isize.GT.1)) ) THEN
-          noccbd=nbands
-       END IF
-
        !     ----> add in spin-doubling factor
        we(:noccbd) = 2.0 * we(:noccbd) / input%jspins
 

io/eig66_mem.F90

@@ -254,13 +254,13 @@ CONTAINS
        IF (zmat%l_real) THEN
           IF (.NOT.ALLOCATED(d%eig_vecr)) THEN
              IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read real/complex vectors from memory")
-             zmat%z_r=REAL(RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_r),nrec),SHAPE(zmat%z_r)))
+             zmat%z_r=REAL(RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_r)-1,nrec),SHAPE(zmat%z_r)))
           ELSE
-             zmat%z_r=RESHAPE(d%eig_vecr(arrayStart:arrayStart+SIZE(zmat%z_r),nrec),SHAPE(zmat%z_r))
+             zmat%z_r=RESHAPE(d%eig_vecr(arrayStart:arrayStart+SIZE(zmat%z_r)-1,nrec),SHAPE(zmat%z_r))
           ENDIF
        ELSE !TYPE is (COMPLEX)
           IF (.NOT.ALLOCATED(d%eig_vecc)) CALL juDFT_error("BUG: can not read complex vectors from memory", calledby = "eig66_mem")
-          zmat%z_c=RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_c),nrec),SHAPE(zmat%z_c))
+          zmat%z_c=RESHAPE(d%eig_vecc(arrayStart:arrayStart+SIZE(zmat%z_c)-1,nrec),SHAPE(zmat%z_c))
        END IF
     ENDIF
   END SUBROUTINE read_eig

main/cdngen.F90

@@ -69,6 +69,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    TYPE(t_noco)          :: noco_new
    TYPE(t_regionCharges) :: regCharges
    TYPE(t_moments)       :: moments
+   TYPE(t_cdnvalKLoop)   :: cdnvalKLoop
 
    !Local Scalars
    REAL                  :: fix, qtot, dummy
@@ -87,8 +88,9 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
    IF (noco%l_mperp) jspmax = 1
    DO jspin = 1,jspmax
       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,outDen,regCharges,results,moments)
+                  sphhar,sym,obsolete,vTot,oneD,coreSpecInput,cdnvalKLoop,outDen,regCharges,results,moments)
       CALL timestop("cdngen: cdnval")
    END DO