Commit 91dc82ba authored by Matthias Redies's avatar Matthias Redies

drop l_real

parent 58d3e6c2
......@@ -42,7 +42,7 @@ MODULE m_hsfock
CONTAINS
SUBROUTINE hsfock(fi, nk, mpdata, lapw, jsp, hybdat, &
SUBROUTINE hsfock(fi, k_pack, mpdata, lapw, jsp, hybdat, &
eig_irr, nococonv, stars, &
results, xcpot, mpi)
......@@ -57,9 +57,11 @@ CONTAINS
USE m_exchange_valence_hf
USE m_exchange_core
USE m_symmetrizeh
use m_work_package
IMPLICIT NONE
type(t_fleurinput), intent(in) :: fi
type(t_k_package), intent(in) :: k_pack
TYPE(t_xcpot_inbuild), INTENT(IN) :: xcpot
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_nococonv), INTENT(IN) :: nococonv
......@@ -71,14 +73,13 @@ CONTAINS
! scalars
INTEGER, INTENT(IN) :: jsp
INTEGER, INTENT(IN) :: nk
! arrays
REAL, INTENT(IN) :: eig_irr(:, :)
! local scalars
INTEGER :: i, j, l, itype
INTEGER :: iband
INTEGER :: iband, nk
INTEGER :: ikpt, ikpt0
INTEGER :: nbasfcn
INTEGER :: nsymop
......@@ -87,18 +88,19 @@ CONTAINS
REAL :: a_ex
! local arrays
INTEGER :: nsest(hybdat%nbands(nk)), indx_sest(hybdat%nbands(nk), hybdat%nbands(nk))
INTEGER :: nsest(hybdat%nbands(k_pack%nk )), indx_sest(hybdat%nbands(k_pack%nk ), hybdat%nbands(k_pack%nk ))
INTEGER :: rrot(3, 3, fi%sym%nsym)
INTEGER :: psym(fi%sym%nsym) ! Note: psym is only filled up to index nsymop
INTEGER, ALLOCATABLE :: parent(:)
INTEGER, ALLOCATABLE :: n_q(:)
complex :: c_phase_k(hybdat%nbands(nk))
complex :: c_phase_k(hybdat%nbands(k_pack%nk ))
REAL :: wl_iks(fi%input%neig, fi%kpts%nkptf)
TYPE(t_mat) :: ex, v_x, z_k
CALL timestart("total time hsfock")
nk = k_pack%nk
! initialize weighting factor for HF exchange part
a_ex = xcpot%get_exchange_weight()
ncstd = sum([((hybdat%nindxc(l, itype)*(2*l + 1)*fi%atoms%neq(itype), l=0, hybdat%lmaxc(itype)), itype=1, fi%atoms%ntype)])
......@@ -132,7 +134,7 @@ CONTAINS
! calculate contribution from valence electrons to the
! HF exchange
ex%l_real = fi%sym%invs
CALL exchange_valence_hf(nk, fi, z_k, c_phase_k, mpdata, jsp, hybdat, lapw, eig_irr, results, &
CALL exchange_valence_hf(k_pack, fi, z_k, c_phase_k, mpdata, jsp, hybdat, lapw, eig_irr, results, &
n_q, wl_iks, xcpot, nococonv, stars, nsest, indx_sest, mpi, ex)
CALL timestart("core exchange calculation")
......
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