Fixed initializations of variables

eigen/eigen.F90

@@ -222,9 +222,11 @@ CONTAINS
        WRITE (*,*) 'the Hamilton Matrix: ',err,'  size: ',matsize
        CALL juDFT_error("eigen: Error during allocation of Hamilton" //"matrix",calledby ="eigen")
     ENDIF
-    IF (l_real) THEN
+    IF (l_real) THEN 
+       ALLOCATE ( hamOvlp%b_c(0))
        ALLOCATE ( hamOvlp%b_r(matsize), stat = err )
-    ELSE
+    ELSE   
+       ALLOCATE ( hamOvlp%b_r(0))
        ALLOCATE ( hamOvlp%b_c(matsize), stat = err )
     ENDIF
 

global/types.F90

@@ -431,6 +431,7 @@ MODULE m_types
      REAL   ,ALLOCATABLE   ::  basm1(:,:,:,:)
      COMPLEX,ALLOCATABLE   ::  d_wgn2(:,:,:,:)
      INTEGER,ALLOCATABLE   ::  ne_eig(:),nbands(:),nobd(:)                   !alloc in eigen_HF_init
+     REAL   ,ALLOCATABLE   ::  div_vv(:,:,:)
   END TYPE t_hybrid
 
   TYPE prodtype

global/types_rcmat.F90

@@ -36,9 +36,11 @@ module m_types_rcmat
     IF (mat%l_real) THEN
        ALLOCATE(mat%data_r(mat%matsize1,mat%matsize2),STAT=err)
        ALLOCATE(mat%data_c(0,0))
+       mat%data_r=0.0
     ELSE
        ALLOCATE(mat%data_r(0,0))
        ALLOCATE(mat%data_c(mat%matsize1,mat%matsize2),STAT=err)
+       mat%data_c=0.0
     ENDIF
 
     IF (err>0) CALL judft_error("Allocation of memmory failed for mat datatype",hint="You probably run out of memory")

hybrid/add_Vnonlocal.F90

@@ -68,8 +68,6 @@ MODULE m_add_vnonlocal
       INTEGER                 ::  iband
 
       REAL                    ::  a_ex
-!     - local arrays -
-      REAL                    ::  div_vv(hybrid%nbands(nk))
 
       TYPE(t_mat)             :: olap,tmp,v_x,z
       COMPLEX                 ::  exch(dimension%neigd,dimension%neigd)
@@ -102,7 +100,7 @@ MODULE m_add_vnonlocal
        IF( hybrid%l_calhf ) THEN
           WRITE(6,'(A)') new_line('n')//new_line('n')//' ###     '// '        diagonal HF exchange elements (eV)              ###'
           
-          WRITE(6,'(A)') new_line('n') // '         k-point      '// 'band       tail      pole     input%total(valence+core)'
+          WRITE(6,'(A)') new_line('n') // '         k-point      '// 'band       tail      pole     total(valence+core)'
           
        END IF
 
@@ -117,7 +115,7 @@ MODULE m_add_vnonlocal
        
        
        ! calculate exchange contribution of current k-point nk to total energy (te_hfex)
-       ! in the case of a spin-unpolarized calculation the factor 2 is added in eigen_hf.F TODO
+       ! in the case of a spin-unpolarized calculation the factor 2 is added in eigen.F90 
        if (.not.v_x%l_real) v_x%data_c=conjg(v_x%data_c) 
        exch = 0
        print *,"sizes:",shape(z%data_r),shape(v_x%data_r)
@@ -133,8 +131,8 @@ MODULE m_add_vnonlocal
           END IF
           IF(hybrid%l_calhf) THEN
              WRITE(6, '(      ''  ('',F5.3,'','',F5.3,'','',F5.3,'')'',I4,4X,3F10.5)')&
-                  &  kpts%bkf(:,nk),iband, (REAL(exch(iband,iband))-div_vv(iband))*(-27.211608),&
-                  &  div_vv(iband)*(-27.211608),REAL(exch(iband,iband))*(-27.211608)
+                  &  kpts%bkf(:,nk),iband, (REAL(exch(iband,iband))-hybrid%div_vv(iband,nk,jsp))*(-27.211608),&
+                  &  hybrid%div_vv(iband,nk,jsp)*(-27.211608),REAL(exch(iband,iband))*(-27.211608)
           END IF
        END DO
      

hybrid/exchange_val_hf.F90

@@ -54,7 +54,7 @@
                     cell, dimension,input,jsp, hybdat, mnobd, lapw,&
                     eig_irr,results,parent,pointer_EIBZ,n_q,wl_iks,&
                     it,xcpot, noco,nsest,indx_sest,&
-                    mpi,irank2,isize2,comm, div_vv,mat_ex)
+                    mpi,irank2,isize2,comm,mat_ex)
 
 
       USE m_wrapper
@@ -106,8 +106,7 @@
       REAL   ,INTENT(IN)      ::  eig_irr(dimension%neigd,kpts%nkpt)
 
       REAL   ,INTENT(IN)      ::  wl_iks(dimension%neigd,kpts%nkptf)
-      REAL   ,INTENT(OUT)     ::  div_vv(hybrid%nbands(nk))
-
+    
       TYPE(t_mat),INTENT(INOUT):: mat_ex
 
 !     - local scalars -
@@ -250,11 +249,11 @@
 
         ! read in coulomb matrix from direct access file coulomb
 #if( !defined CPP_NOSPMVEC && !defined CPP_IRAPPROX )
-        if (mat_ex%l_real) THEN
-	   call read_coulomb_spm_r(kpts%bkp(ikpt0),coulomb_mt1,coulomb_mt2_r,coulomb_mt3_r,coulomb_mtir_r)
-        else
-           call read_coulomb_spm_c(kpts%bkp(ikpt0),coulomb_mt1,coulomb_mt2_c,coulomb_mt3_c,coulomb_mtir_c)
-        end if
+        IF (mat_ex%l_real) THEN
+	   CALL read_coulomb_spm_r(kpts%bkp(ikpt0),coulomb_mt1,coulomb_mt2_r,coulomb_mt3_r,coulomb_mtir_r)
+        ELSE
+           CALL read_coulomb_spm_c(kpts%bkp(ikpt0),coulomb_mt1,coulomb_mt2_c,coulomb_mt3_c,coulomb_mtir_c)
+        END IF
 #else
 	call read_coulomb(kpts%bkp(ikpt0),coulomb)
 #endif
@@ -533,15 +532,13 @@ endif
 
             ! due to the symmetrization afterwards the factor 1/n_q(1) must be added
 
-            IF( n1 .eq. nn2 ) div_vv(n1) = real(cdum2) 
+            IF( n1 .EQ. nn2 ) hybrid%div_vv(n1,nk,jsp) = REAL(cdum2) 
 
             exch_vv(nn2,n1)  = exch_vv(nn2,n1) + (exch0 + cdum2)/n_q(1)
 
           END DO !n2
         END DO !n1
-      ELSE
-        div_vv = 0.
-      END IF ! xcpot%icorr .ne. icorr_hse
+       END IF ! xcpot%icorr .ne. icorr_hse
 
 
       if (.not.mat_ex%l_real) THEN

hybrid/hf_setup.F90

@@ -77,11 +77,8 @@ CONTAINS
              ALLOCATE(zmat(nk)%z_c(dimension%nbasfcn,dimension%neigd2))
              ALLOCATE(zmat(nk)%z_r(0,0))
           endif
-          print *,"eigen_HF_Setup: read_eig:",nk
-          print *,zmat(nk)%nbasfcn,zmat(nk)%nbands,hybrid%ne_eig(nk)
           CALL read_eig(eig_id_hf,nk,jsp,el=el_eig,ello=ello_eig, neig=hybrid%ne_eig(nk),eig=eig_irr(:,nk), w_iks=results%w_iks(:,nk,jsp),kveclo=hybdat%kveclo_eig(:,nk),zmat=zmat(nk))
-          print *,"Done"
-
+     
        END DO
        !Allocate further space
        DO nk=kpts%nkpt+1,kpts%nkptf

hybrid/hsfock.F90

@@ -112,8 +112,7 @@ MODULE m_hsfock
       INTEGER,ALLOCATABLE     ::  n_q(:)
 
       REAL                    ::  wl_iks(dimension%neigd,kpts%nkptf)
-      REAL                    ::  div_vv(hybrid%nbands(nk))
-
+    
       TYPE(t_mat)             :: olap,trafo,invtrafo,ex,tmp,v_x,z
       COMPLEX                 ::  exch(dimension%neigd,dimension%neigd)
       COMPLEX,ALLOCATABLE     ::  carr(:)
@@ -194,7 +193,7 @@ MODULE m_hsfock
      &            it,xcpot,&
      &            noco,nsest,indx_sest,&
      &            mpi,irank2,isize2,comm,&
-     &            div_vv,ex)
+     &            ex)
 
         DEALLOCATE ( rep_c )
         CALL timestop("valence exchange calculation")

hybrid/hybrid.F90

@@ -62,6 +62,7 @@ CONTAINS
     IF (init_vex) THEN
        ALLOCATE(hybrid%ne_eig(kpts%nkpt),hybrid%nbands(kpts%nkpt),hybrid%nobd(kpts%nkptf))
        ALLOCATE( hybrid%nbasm(kpts%nkptf))
+       ALLOCATE(hybrid%div_vv(DIMENSION%neigd,kpts%nkpt,input%jspins))
        init_vex=.false.
     ENDIF
     hybrid%l_calhf  = .TRUE.

io/io_hybrid.F90

@@ -80,8 +80,8 @@ contains
   subroutine write_coulomb(nk,l_real,coulomb)
     implicit none
     complex,intent(in) :: coulomb(:)
-    integer,intent(in) :: l_real
-    logical,intent(in) :: nk
+    integer,intent(in) :: nk
+    logical,intent(in) :: l_real
 
     if (l_real) THEN
        write(id_coulomb,rec=nk) real(coulomb)
@@ -134,7 +134,7 @@ contains
   subroutine read_coulomb_r(nk,coulomb)
     implicit none
     real   ,intent(out) :: coulomb(:)
-    logical,intent(in) :: nk
+    integer,intent(in) :: nk
 
     read(id_coulomb,rec=nk) coulomb
   end subroutine read_coulomb_r
@@ -142,7 +142,7 @@ contains
   subroutine read_coulomb_c(nk,coulomb)
     implicit none
     complex,intent(out) :: coulomb(:)
-    logical,intent(in) :: nk
+    integer,intent(in) :: nk
     
     read(id_coulomb,rec=nk) coulomb
   end subroutine read_coulomb_c