Commit 7ae08693 authored by Gregor Michalicek's avatar Gregor Michalicek

Fix dimensioning of indx_sest array in rdmft/rdmft.F90

parent 86cfc64c
......@@ -89,7 +89,6 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
CHARACTER(LEN=20) :: filename
INTEGER :: nsest(fi%input%neig) ! probably too large
INTEGER :: indx_sest(fi%input%neig,fi%input%neig) ! probably too large
INTEGER :: rrot(3,3,fi%sym%nsym)
INTEGER :: psym(fi%sym%nsym) ! Note: psym is only filled up to index nsymop
INTEGER :: lowestState(fi%kpts%nkpt,fi%input%jspins)
......@@ -121,6 +120,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
REAL, ALLOCATABLE :: occupationVec(:)
INTEGER, ALLOCATABLE :: indx_sest(:,:)
INTEGER, ALLOCATABLE :: parent(:)
INTEGER, ALLOCATABLE :: pointer_EIBZ(:)
INTEGER, ALLOCATABLE :: n_q(:)
......@@ -524,6 +524,9 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
if(ikpt /= fi%kpts%bkp(ikpt)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(fi%atoms, fi%cell, hybdat, fi%kpts, fi%sym, fi%noco, nococonv, fi%input, ikpt, jsp, zMat, c_phase=c_phase)
ALLOCATE (indx_sest(hybdat%nbands(ikpt), hybdat%nbands(ikpt)))
indx_sest = 0
call symm_hf_init(fi%sym,fi%kpts,ikpt,nsymop,rrot,psym)
call symm_hf(fi%kpts,ikpt,fi%sym,hybdat,eig_irr,fi%input,fi%atoms,mpdata,fi%hybinp,fi%cell,lapw,&
fi%noco,nococonv, fi%oned, zMat, c_phase,jspin,&
......@@ -537,6 +540,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
mpdata,fi%hybinp,hybdat,jspin,lapw,nsymop,nsest,indx_sest,mpi,&
1.0,results,exMat)
DEALLOCATE(indx_sest)
!Start of workaround for increased functionality of fi%symmetrizeh (call it))
nbasfcn = MERGE(lapw%nv(1)+lapw%nv(2)+2*fi%atoms%nlotot,lapw%nv(1)+fi%atoms%nlotot,fi%noco%l_noco)
......
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