Commit 4c4c4779 authored by Matthias Redies's avatar Matthias Redies

last fix

parent 91dc82ba
......@@ -392,7 +392,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
END DO
CALL hybmpi%copy_mpi(mpi)
call work_pack%init(fi, hybmpi%rank, hybmpi%size)
call work_pack%init(fi, hybdat, jsp, hybmpi%rank, hybmpi%size)
CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot, work_pack)
......@@ -522,9 +522,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
results%neig(:,:) = neigTemp(:,:)
CALL HF_setup(mpdata,fi%hybinp,fi%input,fi%sym,fi%kpts,fi%atoms,mpi,fi%noco,nococonv,&
fi%cell,fi%oned,results,jspin,enpara,&
hybdat,fi%sym%invs,vTot%mt(:,0,:,:),eig_irr)
CALL HF_setup(mpdata,fi,mpi,nococonv,results,jspin,enpara,&
hybdat,vTot%mt(:,0,:,:),eig_irr)
results%neig(:,:) = highestState(:,:) + 1
......@@ -553,7 +552,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
rrot,nsymop,psym,n_q,parent,nsest,indx_sest)
exMat%l_real=fi%sym%invs
CALL exchange_valence_hf(ikpt,fi,zMat, c_phase,mpdata,jspin,hybdat,lapw,&
CALL exchange_valence_hf(work_pack%k_packs(ikpt),fi,zMat, c_phase,mpdata,jspin,hybdat,lapw,&
eig_irr,results,n_q,wl_iks,xcpot,nococonv,stars,nsest,indx_sest,&
mpi,exMat)
CALL exchange_vccv1(ikpt,fi%input,fi%atoms,fi%cell, fi%kpts, fi%sym, fi%noco,nococonv, fi%oned,&
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment