Remove irank2, isize2, comm from hybrid functionals code

These variables were needed for some MPI parallelization that
has already been removed. In the future it will be replaced by
a new parallelization scheme.

hybrid/HF_init.F90

@@ -4,7 +4,7 @@ MODULE m_hf_init
   !     preparations for HF and hybrid functional calculation
   !
 CONTAINS
-  SUBROUTINE hf_init(hybrid,kpts,atoms,input,DIMENSION,hybdat,irank2,isize2,l_real)
+  SUBROUTINE hf_init(hybrid,kpts,atoms,input,DIMENSION,hybdat,l_real)
     USE m_types
     USE m_read_core
     USE m_util
@@ -15,7 +15,6 @@ CONTAINS
     TYPE(t_atoms),INTENT(IN)         :: atoms
     TYPE(t_input),INTENT(IN)         :: input
     TYPE(t_dimension),INTENT(IN)     :: DIMENSION
-    INTEGER,INTENT(OUT)              :: irank2(:),isize2(:)
     TYPE(t_hybdat),INTENT(OUT)       :: hybdat
     LOGICAL,INTENT(IN)               :: l_real
     
@@ -81,10 +80,6 @@ CONTAINS
        END DO
     END DO
 
-
-
-    irank2   = 0
-    isize2   = 1
     !skip_kpt = .false.
 
   END SUBROUTINE hf_init

hybrid/checkolap.F90

@@ -5,7 +5,7 @@
       SUBROUTINE checkolap(atoms,hybdat,&
      &                  hybrid,&
      &                  nkpti,kpts,&
-     &                  dimension,mpi,irank2,skip_kpt,&
+     &                  dimension,mpi,skip_kpt,&
      &                  input,sym,noco,&
      &                  cell,lapw,jsp)
       USE m_util     , ONLY: intgrf,intgrf_init,chr,sphbessel,harmonicsr
@@ -33,9 +33,6 @@
 
 
       ! - arrays -
-      INTEGER, INTENT(IN)     ::  irank2(nkpti)
-
-   
       LOGICAL, INTENT(IN)     ::  skip_kpt(nkpti)
 
       ! - local scalars -
@@ -314,11 +311,9 @@
               END DO
             END DO
             rarr = sqrt ( rarr / (4*pi_const) )
- !           IF ( irank2(ikpt) == 0 ) THEN
  !             WRITE(outtext,'(I6,4X,F14.12,''  ('',F14.12,'')'')') &
  !    &              ikpt,sum(rarr(:1)**2/nbands(ikpt)),maxval(rarr(:1))
  !             CALL writeout(outtext,mpi%irank)
- !           END IF
 !             IF( iatom .eq. 6 ) THEN
 !               cdum = exp(2*pi*img*dot_product(bkf(:,ikpt),(/0d0,0d0,1d0/) ))
 !               lm = 0 

hybrid/exchange_core.F90

@@ -21,7 +21,7 @@ MODULE m_exchange_core
 CONTAINS
 
   SUBROUTINE exchange_vccv(nk,atoms, hybrid,hybdat, DIMENSION,jsp,lapw,&
-       maxbands,mnobd,mpi,irank2, degenerat,symequivalent,results,&
+       maxbands,mnobd,mpi,degenerat,symequivalent,results,&
        ex_vv_r,ex_vv_c,l_real)
 
 
@@ -43,7 +43,6 @@ CONTAINS
     !     -scalars -
     INTEGER,INTENT(IN)      :: jsp 
     INTEGER,INTENT(IN)      ::nk  ,maxbands, mnobd
-    INTEGER,INTENT(IN)      :: irank2
     !     - arays -
     INTEGER,INTENT(IN)      ::  degenerat(hybrid%ne_eig(nk))
     LOGICAL,INTENT(IN)      :: l_real
@@ -77,10 +76,8 @@ CONTAINS
 
     LOGICAL                 ::  ldum(hybrid%nbands(nk),hybrid%nbands(nk))
 
-    IF ( irank2 == 0 ) THEN
     WRITE(6,'(A)') new_LINE('n') // new_LINE('n') // '### valence-core-core-valence exchange ###'
     WRITE(6,'(A)') new_LINE('n') // '        k-point       band    exchange (core contribution)'
-    END IF
 
     ! read in mt wavefunction coefficients from file cmt
     CALL read_cmt(cmt,nk)
@@ -237,9 +234,7 @@ CONTAINS
        results%te_hfex%core = results%te_hfex%core - results%w_iks(n1,nk,jsp)*exchange(n1,n1)
     END DO
 
-    IF ( irank2 == 0 ) THEN
     WRITE(6,'(A,F20.15)') 'sum of the absolut real part of the non diagonal elements',sum_offdia
-    END IF
 
 
   END SUBROUTINE exchange_vccv

hybrid/exchange_val_hf.F90

@@ -58,7 +58,7 @@ CONTAINS
 
 SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,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,mat_ex)
+                               mpi,mat_ex)
 
    USE m_types
    USE m_wrapper
@@ -93,7 +93,7 @@ SUBROUTINE exchange_valence_hf(nk,kpts,nkpt_EIBZ,sym,atoms,hybrid,cell,dimension
    TYPE(t_mat),           INTENT(INOUT) :: mat_ex
 
    ! scalars
-   INTEGER,               INTENT(IN)    :: it,irank2,isize2,comm
+   INTEGER,               INTENT(IN)    :: it
    INTEGER,               INTENT(IN)    :: jsp
    INTEGER,               INTENT(IN)    :: nk,nkpt_EIBZ
    INTEGER,               INTENT(IN)    :: mnobd 

hybrid/gen_wavf.F90

@@ -16,7 +16,7 @@ MODULE m_gen_wavf
 CONTAINS
 
    SUBROUTINE gen_wavf (nkpti,kpts,it,sym,atoms,el_eig,ello_eig,cell,dimension,hybrid,vr0,&
-                        hybdat,noco,oneD,mpi,irank2,input,jsp,zmat)
+                        hybdat,noco,oneD,mpi,input,jsp,zmat)
 
       ! nkpti      ::     number of irreducible k-points
       ! nkpt       ::     number of all k-points 
@@ -49,7 +49,6 @@ CONTAINS
       INTEGER,           INTENT(IN)    :: nkpti, it
       INTEGER,           INTENT(IN)    :: jsp
 
-      INTEGER,           INTENT(IN)    :: irank2(nkpti)
       REAL,              INTENT(IN)    :: vr0(:,:,:)!(jmtd,ntype,jspd)
       REAL,              INTENT(IN)    :: el_eig(0:atoms%lmaxd,atoms%ntype)
       REAL,              INTENT(IN)    :: ello_eig(atoms%nlod,atoms%ntype)
@@ -179,12 +178,9 @@ CONTAINS
       found = .false.
 #ifdef CPP_MPI
       DO ikpt = 1, nkpti
-         IF (irank2(ikpt) == 0 .AND. .NOT.found) THEN
+         IF (.NOT.found) THEN
             lower = ikpt
             found = .true.
-         ELSE IF (irank2(ikpt) /= 0 .AND. found) THEN
-            upper = ikpt-1
-            EXIT
          END IF
       END DO
 #else

hybrid/hf_setup.F90

@@ -9,7 +9,7 @@ MODULE m_hf_setup
 CONTAINS
 
 SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,results,jsp,enpara,eig_id_hf,&
-                    hybdat,irank2,it,l_real,vr0,eig_irr) 
+                    hybdat,it,l_real,vr0,eig_irr) 
    USE m_types
    USE m_eig66_io
    USE m_util
@@ -33,7 +33,7 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
    TYPE(t_results),   INTENT(INOUT) :: results
    TYPE(t_hybdat),    INTENT(INOUT) :: hybdat
 
-   INTEGER,           INTENT(IN)    :: irank2(:),it
+   INTEGER,           INTENT(IN)    :: it
    INTEGER,           INTENT(IN)    :: jsp,eig_id_hf
    REAL,              INTENT(IN)    :: vr0(:,:,:)
    LOGICAL,           INTENT(IN)    :: l_real
@@ -171,11 +171,11 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
             rcvreqd = rcvreqd + 1
             CALL MPI_IRECV(hybrid%nobd(nk),1,MPI_INTEGER4, MPI_ANY_SOURCE,TAG_SNDRCV_HYBDAT%NOBD+nk, mpi,rcvreq(rcvreqd),ierr(1))
          ELSE
-            i = MOD( mpi%irank + isize2(nk), mpi%isize )
-            DO WHILE ( i < mpi%irank-irank2(nk) .OR. i >= mpi%irank-irank2(nk)+isize2(nk) )
+            i = MOD( mpi%irank + 1, mpi%isize )
+            DO WHILE ( i < mpi%irank .OR. i >= mpi%irank+1 )
                sndreqd = sndreqd + 1
                CALL MPI_ISSEND(hybrid%nobd(nk),1,MPI_INTEGER4,i, TAG_SNDRCV_HYBDAT%NOBD+nk,mpi, sndreq(sndreqd),ierr(1) )
-               i = MOD( i + isize2(nk), mpi%isize )
+               i = MOD( i + 1, mpi%isize )
             END DO
          END IF
       END DO
@@ -194,7 +194,7 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
 
       ! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
       CALL gen_wavf(kpts%nkpt,kpts,it,sym,atoms,enpara%el0(:,:,jsp),enpara%ello0(:,:,jsp),cell,dimension,&
-                    hybrid,vr0,hybdat,noco,oneD,mpi,irank2,input,jsp,zmat)
+                    hybrid,vr0,hybdat,noco,oneD,mpi,input,jsp,zmat)
 
       ! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
       CALL corewf(atoms,jsp,input,DIMENSION,vr0,hybdat%lmaxcd,hybdat%maxindxc,mpi,&
@@ -206,7 +206,7 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res
 #endif
 
       ! check olap between core-basis/core-valence/basis-basis
-      CALL checkolap(atoms,hybdat,hybrid,kpts%nkpt,kpts,dimension,mpi,irank2,skip_kpt,&
+      CALL checkolap(atoms,hybdat,hybrid,kpts%nkpt,kpts,dimension,mpi,skip_kpt,&
                      input,sym,noco,cell,lapw,jsp)
 
       ! set up pointer pntgpt

hybrid/hsfock.F90

@@ -45,7 +45,7 @@ MODULE m_hsfock
 CONTAINS
 
 SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,sym,cell,noco,&
-                  results,it,mnobd,xcpot,mpi,irank2,isize2,comm)
+                  results,it,mnobd,xcpot,mpi)
 
    USE m_types
    USE m_symm_hf
@@ -76,7 +76,6 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
    ! scalars
    INTEGER,               INTENT(IN)    :: jsp 
    INTEGER,               INTENT(IN)    :: it
-   INTEGER,               INTENT(IN)    :: irank2 ,isize2,comm
    INTEGER,               INTENT(IN)    :: nk
    INTEGER,               INTENT(IN)    :: mnobd
 
@@ -151,9 +150,9 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
       parent = 0
 
       CALL timestart("symm_hf")
-      CALL symm_hf_init(sym,kpts,nk,irank2,nsymop,rrot,psym)
+      CALL symm_hf_init(sym,kpts,nk,nsymop,rrot,psym)
 
-      CALL symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,lapw,jsp,mpi,irank2,&
+      CALL symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,lapw,jsp,mpi,&
                    rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,pointer_EIBZ,nsest,indx_sest)
       CALL timestop("symm_hf")
 
@@ -171,7 +170,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
       ex%l_real=sym%invs
       CALL exchange_valence_hf(nk,kpts,nkpt_EIBZ, sym,atoms,hybrid,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,ex)
+                               mpi,ex)
       CALL timestop("valence exchange calculation")
 
       WRITE(1224,'(a,i7)') 'kpoint: ', nk
@@ -186,8 +185,6 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
       END DO
 
       CALL timestart("core exchange calculation")
-      ! do the rest of the calculation only on master
-      IF (irank2 /= 0) RETURN
 
       ! calculate contribution from the core states to the HF exchange
       IF (xcpot%is_name("hse").OR.xcpot%is_name("vhse")) THEN

hybrid/hybrid.F90

@@ -51,7 +51,6 @@ CONTAINS
     LOGICAL           :: l_restart=.FALSE.
     LOGICAL           :: l_zref
 
-    INTEGER           :: comm(kpts%nkpt),irank2(kpts%nkpt),isize2(kpts%nkpt)
     REAL              :: bkpt(3)
     REAL, ALLOCATABLE :: eig_irr(:,:)
 
@@ -119,19 +118,19 @@ CONTAINS
     CALL coulombmatrix(mpi,atoms,kpts,cell,sym,hybrid,xcpot,l_restart)
     CALL timestop("generation of coulomb matrix")
 
-    CALL hf_init(hybrid,kpts,atoms,input,DIMENSION,hybdat,irank2,isize2,sym%invs)
+    CALL hf_init(hybrid,kpts,atoms,input,DIMENSION,hybdat,sym%invs)
     CALL timestop("Preparation for Hybrid functionals")
 
     CALL timestart("Calculation of non-local HF potential")
     DO jsp = 1,input%jspins
        CALL HF_setup(hybrid,input,sym,kpts,dimension,atoms,mpi,noco,cell,oneD,results,jsp,enpara,eig_id,&
-                     hybdat,irank2,iterHF,sym%invs,v%mt(:,0,:,:),eig_irr)
+                     hybdat,iterHF,sym%invs,v%mt(:,0,:,:),eig_irr)
 
        DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
           CALL lapw%init(input,noco, kpts,atoms,sym,nk,cell,l_zref)
   
           CALL hsfock(nk,atoms,hybrid,lapw,DIMENSION,kpts,jsp,input,hybdat,eig_irr,sym,cell,&
-                      noco,results,iterHF,MAXVAL(hybrid%nobd),xcpot,mpi,irank2(nk),isize2(nk),comm(nk))
+                      noco,results,iterHF,MAXVAL(hybrid%nobd),xcpot,mpi)
        END DO
     END DO
     CALL timestop("Calculation of non-local HF potential")

hybrid/symm_hf.F90

@@ -15,7 +15,7 @@ MODULE m_symm_hf
 
 CONTAINS
 
-SUBROUTINE symm_hf_init(sym,kpts,nk,irank2,nsymop,rrot,psym)
+SUBROUTINE symm_hf_init(sym,kpts,nk,nsymop,rrot,psym)
 
    USE m_types
    USE m_util   ,ONLY: modulo1
@@ -25,7 +25,6 @@ SUBROUTINE symm_hf_init(sym,kpts,nk,irank2,nsymop,rrot,psym)
    TYPE(t_sym),  INTENT(IN)    :: sym
    TYPE(t_kpts), INTENT(IN)    :: kpts
    INTEGER,      INTENT(IN)    :: nk
-   INTEGER,      INTENT(IN)    :: irank2
    INTEGER,      INTENT(OUT)   :: nsymop
    INTEGER,      INTENT(INOUT) :: rrot(3,3,sym%nsym)
    INTEGER,      INTENT(INOUT) :: psym(sym%nsym) ! Note: psym is only filled up to index nsymop
@@ -62,16 +61,14 @@ SUBROUTINE symm_hf_init(sym,kpts,nk,irank2,nsymop,rrot,psym)
       END IF
    END DO
 
-   IF (irank2 == 0) THEN
    WRITE(6,'(A,i3)') ' nk',nk
    WRITE(6,'(A,3f10.5)') ' kpts%bkf(:,nk):',kpts%bkf(:,nk)
    WRITE(6,'(A,i3)') ' Number of elements in the little group:',nsymop
-   END IF
 
 END SUBROUTINE symm_hf_init
 
 SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
-                   lapw,jsp,mpi,irank2,rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,&
+                   lapw,jsp,mpi,rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,&
                    pointer_EIBZ,nsest,indx_sest)
 
       USE m_constants
@@ -96,7 +93,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
 !     - scalars -
       INTEGER,INTENT(IN)              :: nk  
       INTEGER,INTENT(IN)              :: jsp
-      INTEGER,INTENT(IN)              :: irank2
       INTEGER,INTENT(OUT)             :: nkpt_EIBZ
       INTEGER,INTENT(IN)              :: nsymop
 
@@ -148,9 +144,7 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
       COMPLEX,ALLOCATABLE             :: rep_d(:,:,:)
       LOGICAL,ALLOCATABLE             :: symequivalent(:,:)
 
-      IF ( irank2 == 0 ) THEN
       WRITE(6,'(A)') new_line('n') // new_line('n') // '### subroutine: symm ###'
-      END IF
 
       ! determine extented irreducible BZ of k ( EIBZ(k) ), i.e.
       ! those k-points, which can generate the whole BZ by
@@ -212,9 +206,7 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
         END IF
       END DO
 
-      IF ( irank2 == 0 ) THEN
       WRITE(6,'(A,i5)') ' Number of k-points in the EIBZ',nkpt_EIBZ
-      END IF
 
 
       ! determine the factor n_q, that means the number of symmetrie operations of the little group of bk(:,nk)
@@ -252,9 +244,8 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
       tolerance = 1E-07 !0.00001
 
       degenerat = 1
-      IF ( irank2 == 0 ) THEN
+
       WRITE(6,'(A,f10.8)') ' Tolerance for determining degenerate states=', tolerance
-      END IF
 
       DO i=1,hybrid%nbands(nk)
         DO j=i+1,hybrid%nbands(nk)
@@ -277,13 +268,10 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
       ! number of different degenerate bands/states
       nddb   = count( degenerat .ge. 1)
 
-
-      IF ( irank2 == 0 ) THEN
       WRITE(6,*) ' Degenerate states:'
       DO iband = 1,hybrid%nbands(nk)/5+1
          WRITE(6,'(5i5)')degenerat(iband*5-4:min(iband*5,hybrid%nbands(nk)))
       END DO
-      END IF
 
       IF( irreps ) THEN
         ! calculate representation, i.e. the action of an element of