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,& ...@@ -392,7 +392,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
END DO END DO
CALL hybmpi%copy_mpi(mpi) 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) CALL coulombmatrix(mpi, fi, mpdata, hybdat, xcpot, work_pack)
...@@ -522,9 +522,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -522,9 +522,8 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
results%neig(:,:) = neigTemp(:,:) results%neig(:,:) = neigTemp(:,:)
CALL HF_setup(mpdata,fi%hybinp,fi%input,fi%sym,fi%kpts,fi%atoms,mpi,fi%noco,nococonv,& CALL HF_setup(mpdata,fi,mpi,nococonv,results,jspin,enpara,&
fi%cell,fi%oned,results,jspin,enpara,& hybdat,vTot%mt(:,0,:,:),eig_irr)
hybdat,fi%sym%invs,vTot%mt(:,0,:,:),eig_irr)
results%neig(:,:) = highestState(:,:) + 1 results%neig(:,:) = highestState(:,:) + 1
...@@ -553,7 +552,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -553,7 +552,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
rrot,nsymop,psym,n_q,parent,nsest,indx_sest) rrot,nsymop,psym,n_q,parent,nsest,indx_sest)
exMat%l_real=fi%sym%invs 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,& eig_irr,results,n_q,wl_iks,xcpot,nococonv,stars,nsest,indx_sest,&
mpi,exMat) mpi,exMat)
CALL exchange_vccv1(ikpt,fi%input,fi%atoms,fi%cell, fi%kpts, fi%sym, fi%noco,nococonv, fi%oned,& CALL exchange_vccv1(ikpt,fi%input,fi%atoms,fi%cell, fi%kpts, fi%sym, fi%noco,nococonv, fi%oned,&
......
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