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Commit 91967600 authored by Gregor Michalicek's avatar Gregor Michalicek
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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.
parent 088e558e
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Showing with 37 additions and 72 deletions
hybrid/HF_init.F90
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
View file @ 91967600
......@@ -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
......
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