Commit f05cc56d authored by Gregor Michalicek's avatar Gregor Michalicek

Remove symop array from hybrid/hsfock.F90, hybrid/symm_hf.F90

It is not needed anywhere!
parent 4f4f4799
......@@ -102,7 +102,7 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
INTEGER :: rrot(3,3,sym%nsym)
INTEGER :: psym(sym%nsym) ! Note: psym is only filled up to index nsymop
INTEGER,ALLOCATABLE :: parent(:),symop(:)
INTEGER,ALLOCATABLE :: parent(:)
INTEGER,ALLOCATABLE :: pointer_EIBZ(:)
INTEGER,ALLOCATABLE :: n_q(:)
......@@ -147,15 +147,15 @@ SUBROUTINE hsfock(nk,atoms,hybrid,lapw,dimension,kpts,jsp,input,hybdat,eig_irr,s
IF( nk .eq. 1 .and. jsp .eq. 1 .and. input%imix .gt. 10) CALL system('rm -f broyd*')
! calculate all symmetrie operations, which yield k invariant
ALLOCATE( parent(kpts%nkptf),symop(kpts%nkptf) ,stat=ok)
IF( ok .ne. 0 ) STOP 'mhsfock: failure allocation parent/symop'
parent = 0 ; symop = 0
ALLOCATE(parent(kpts%nkptf), stat=ok)
IF(ok.NE.0) STOP 'mhsfock: failure allocation parent'
parent = 0
CALL timestart("symm_hf")
CALL symm_hf_init(sym,kpts,nk,irank2,nsymop,rrot,psym)
CALL symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,lapw,jsp,mpi,irank2,&
rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,symop,pointer_EIBZ,maxndb,nddb,nsest,indx_sest)
rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,pointer_EIBZ,maxndb,nddb,nsest,indx_sest)
CALL timestop("symm_hf")
! remove weights(wtkpt) in w_iks
......
......@@ -72,7 +72,7 @@ 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,&
symop,pointer_EIBZ,maxndb,nddb,nsest,indx_sest)
pointer_EIBZ,maxndb,nddb,nsest,indx_sest)
USE m_constants
USE m_types
......@@ -105,7 +105,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
INTEGER,INTENT(IN) :: rrot(3,3,sym%nsym)
INTEGER,INTENT(IN) :: psym(sym%nsym)
INTEGER,INTENT(OUT) :: parent(kpts%nkptf)
INTEGER,INTENT(OUT) :: symop(kpts%nkptf)
INTEGER,INTENT(OUT) :: nsest(hybrid%nbands(nk)), indx_sest(hybrid%nbands(nk),hybrid%nbands(nk))
INTEGER,ALLOCATABLE,INTENT(OUT) :: pointer_EIBZ(:)
INTEGER,ALLOCATABLE,INTENT(OUT) :: n_q(:)
......@@ -163,7 +162,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
list(i) = i-1
END DO
symop = 0
DO ikpt=2,kpts%nkptf
DO iop=1,nsymop
......@@ -186,7 +184,6 @@ SUBROUTINE symm_hf(kpts,nk,sym,dimension,hybdat,eig_irr,atoms,hybrid,cell,&
list(nrkpt) = 0
neqvkpt(ikpt) = neqvkpt(ikpt) + 1
parent(nrkpt) = ikpt
symop(nrkpt) = psym(iop)
END IF
IF ( all(list .eq. 0) ) EXIT
......
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