Commit 218ed9bf authored by Matthias Redies's avatar Matthias Redies

rename z -> z_k & c_phase -> c_phase_k

parent b777d061
......@@ -59,7 +59,7 @@ MODULE m_exchange_valence_hf
INTEGER, PARAMETER:: maxmem = 600
CONTAINS
SUBROUTINE exchange_valence_hf(ik, fi, nkpt_EIBZ, mpdata, jsp, hybdat, lapw, eig_irr, results, &
SUBROUTINE exchange_valence_hf(ik, fi, z_k, c_phase_k, nkpt_EIBZ, mpdata, jsp, hybdat, lapw, eig_irr, results, &
pointer_EIBZ, n_q, wl_iks, xcpot, nococonv, nsest, indx_sest, mpi, mat_ex)
USE m_wrapper
......@@ -74,14 +74,15 @@ CONTAINS
IMPLICIT NONE
type(t_fleurinput), intent(in) :: fi
TYPE(t_results), INTENT(IN) :: results
TYPE(t_xcpot_inbuild), INTENT(IN) :: xcpot
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_mpdata), intent(inout) :: mpdata
TYPE(t_nococonv), INTENT(IN) :: nococonv
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_mat), INTENT(INOUT) :: mat_ex
TYPE(t_hybdat), INTENT(INOUT) :: hybdat
type(t_mat), intent(in) :: z_k, z_k_p
TYPE(t_results), INTENT(IN) :: results
TYPE(t_xcpot_inbuild), INTENT(IN) :: xcpot
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_mpdata), intent(inout) :: mpdata
TYPE(t_nococonv), INTENT(IN) :: nococonv
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_mat), INTENT(INOUT) :: mat_ex
TYPE(t_hybdat), INTENT(INOUT) :: hybdat
! scalars
INTEGER, INTENT(IN) :: jsp
......
......@@ -95,11 +95,11 @@ CONTAINS
INTEGER, ALLOCATABLE :: pointer_EIBZ(:)
INTEGER, ALLOCATABLE :: n_q(:)
complex :: c_phase(hybdat%nbands(nk))
complex :: c_phase_k(hybdat%nbands(nk))
REAL :: wl_iks(fi%input%neig, fi%kpts%nkptf)
TYPE(t_mat) :: olap, ex, v_x, z
TYPE(t_mat) :: olap, ex, v_x, z_k
CALL timestart("total time hsfock")
......@@ -128,15 +128,15 @@ CONTAINS
IF(ok /= 0) call judft_error('mhsfock: failure allocation parent')
parent = 0
call z%init(olap%l_real, nbasfcn, fi%input%neig)
call read_z(fi%atoms, fi%cell, hybdat, fi%kpts, fi%sym, fi%noco, nococonv, fi%input, nk, jsp, z, c_phase=c_phase)
call z_k%init(olap%l_real, nbasfcn, fi%input%neig)
call read_z(fi%atoms, fi%cell, hybdat, fi%kpts, fi%sym, fi%noco, nococonv, fi%input, nk, jsp, z_k, &
c_phase=c_phase_k, parent_z=z_k_p)
CALL timestart("symm_hf")
CALL symm_hf_init(fi%sym, fi%kpts, nk, nsymop, rrot, psym)
CALL symm_hf(fi%kpts, nk, fi%sym, hybdat, eig_irr, fi%input, fi%atoms, mpdata, fi%hybinp, fi%cell, lapw, &
fi%noco, nococonv, fi%oneD, z, c_phase, jsp, &
fi%noco, nococonv, fi%oneD, z_k, c_phase_k, jsp, &
rrot, nsymop, psym, nkpt_EIBZ, n_q, parent, pointer_EIBZ, nsest, indx_sest)
CALL timestop("symm_hf")
......@@ -151,7 +151,7 @@ CONTAINS
! calculate contribution from valence electrons to the
! HF exchange
ex%l_real = fi%sym%invs
CALL exchange_valence_hf(nk, fi, nkpt_EIBZ, mpdata, jsp, hybdat, lapw, eig_irr, results, &
CALL exchange_valence_hf(nk, fi, z_k, c_phase_k, nkpt_EIBZ, mpdata, jsp, hybdat, lapw, eig_irr, results, &
pointer_EIBZ, n_q, wl_iks, xcpot, nococonv, nsest, indx_sest, mpi, ex)
CALL timestart("core exchange calculation")
......@@ -169,7 +169,7 @@ CONTAINS
deallocate(n_q)
CALL timestop("core exchange calculation")
call ex_to_vx(fi, nk, jsp, nsymop, psym, hybdat, lapw, z, olap, ex, v_x)
call ex_to_vx(fi, nk, jsp, nsymop, psym, hybdat, lapw, z_k, olap, ex, v_x)
CALL write_v_x(v_x, fi%kpts%nkpt*(jsp - 1) + nk)
CALL timestop("total time hsfock")
......
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