Commit 9654e30f authored by Matthias Redies's avatar Matthias Redies

drop mnodb from rdmft aswell

parent fade9f2d
...@@ -73,7 +73,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -73,7 +73,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
TYPE(t_lapw) :: lapw TYPE(t_lapw) :: lapw
INTEGER :: ikpt, ikpt_i, iBand, jkpt, jBand, iAtom, i, na, itype, lh, j INTEGER :: ikpt, ikpt_i, iBand, jkpt, jBand, iAtom, i, na, itype, lh, j
INTEGER :: jspin, jspmax, jsp, isp, ispin, nbasfcn, nbands INTEGER :: jspin, jspmax, jsp, isp, ispin, nbasfcn, nbands
INTEGER :: nsymop, nkpt_EIBZ, ikptf, iterHF, mnobd INTEGER :: nsymop, nkpt_EIBZ, ikptf, iterHF
INTEGER :: iState, iStep, numStates, numRelevantStates, convIter INTEGER :: iState, iStep, numStates, numRelevantStates, convIter
INTEGER :: maxHistoryLength INTEGER :: maxHistoryLength
REAL :: fix, potDenInt, fermiEnergyTemp, spinDegenFac REAL :: fix, potDenInt, fermiEnergyTemp, spinDegenFac
...@@ -510,8 +510,6 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -510,8 +510,6 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
results%neig(:,:) = highestState(:,:) + 1 results%neig(:,:) = highestState(:,:) + 1
mnobd = MAXVAL(hybdat%nobd(:,jsp))
DO ikpt = 1,fi%kpts%nkpt DO ikpt = 1,fi%kpts%nkpt
CALL lapw%init(fi%input,fi%noco,nococonv,fi%kpts,fi%atoms,fi%sym,ikpt,fi%cell,l_zref) CALL lapw%init(fi%input,fi%noco,nococonv,fi%kpts,fi%atoms,fi%sym,ikpt,fi%cell,l_zref)
...@@ -528,7 +526,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,& ...@@ -528,7 +526,7 @@ SUBROUTINE rdmft(eig_id,mpi,fi,enpara,stars,&
rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,pointer_EIBZ,nsest,indx_sest) rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,pointer_EIBZ,nsest,indx_sest)
exMat%l_real=fi%sym%invs exMat%l_real=fi%sym%invs
CALL exchange_valence_hf(ikpt,fi%kpts,nkpt_EIBZ, fi%sym,fi%atoms,mpdata,fi%hybinp,fi%cell,fi%input,jspin,hybdat,mnobd,lapw,& CALL exchange_valence_hf(ikpt,fi%kpts,nkpt_EIBZ, fi%sym,fi%atoms,mpdata,fi%hybinp,fi%cell,fi%input,jspin,hybdat,lapw,&
eig_irr,results,pointer_EIBZ,n_q,wl_iks,xcpot,fi%noco,nococonv,fi%oned,nsest,indx_sest,& eig_irr,results,pointer_EIBZ,n_q,wl_iks,xcpot,fi%noco,nococonv,fi%oned,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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