From fc844bf34ca86071789989f47714c8eae3194898 Mon Sep 17 00:00:00 2001 From: Gregor Michalicek Date: Mon, 20 Aug 2018 18:17:55 +0200 Subject: [PATCH] Fix wrong size of zmat in hybrid/hf_setup.F90 --- hybrid/hf_setup.F90 | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/hybrid/hf_setup.F90 b/hybrid/hf_setup.F90 index 4c5abfce..04e66b20 100644 --- a/hybrid/hf_setup.F90 +++ b/hybrid/hf_setup.F90 @@ -46,6 +46,7 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res ! local scalars INTEGER :: ok,nk,nrec1,i,j,ll,l1,l2,ng,itype,n,l,n1,n2,nn + INTEGER :: nbasfcn ! local arrays @@ -85,14 +86,17 @@ SUBROUTINE hf_setup(hybrid,input,sym,kpts,DIMENSION,atoms,mpi,noco,cell,oneD,res #endif nrec1 = kpts%nkpt*(jsp-1) + nk - CALL zMat(nk)%init(l_real,dimension%nbasfcn,dimension%neigd2) + CALL lapw%init(input,noco,kpts,atoms,sym,nk,cell,sym%zrfs) + nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*atoms%nlotot,lapw%nv(1)+atoms%nlotot,noco%l_noco) + CALL zMat(nk)%init(l_real,nbasfcn,dimension%neigd2) CALL read_eig(eig_id_hf,nk,jsp,zmat=zMat(nk)) eig_irr(:,nk) = results%eig(:,nk,jsp) hybrid%ne_eig(nk) = results%neig(nk,jsp) END DO !Allocate further space DO nk = kpts%nkpt+1, kpts%nkptf - CALL zMat(nk)%init(l_real,dimension%nbasfcn,dimension%neigd2) + nbasfcn = zMat(kpts%bkp(nk))%matsize1 + CALL zMat(nk)%init(l_real,nbasfcn,dimension%neigd2) END DO !determine degenerate states at each k-point -- GitLab