From 4c4c47792252e6846b5eb9936f86f3d0b007953a Mon Sep 17 00:00:00 2001 From: Matthias Redies Date: Tue, 9 Jun 2020 09:59:45 +0200 Subject: [PATCH] last fix --- rdmft/rdmft.F90 | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/rdmft/rdmft.F90 b/rdmft/rdmft.F90 index f6e45e12..7cff88ff 100644 --- a/rdmft/rdmft.F90 +++ b/rdmft/rdmft.F90 @@ -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,& -- GitLab