Commit 2347cdd6 authored by Matthias Redies's avatar Matthias Redies

remove debugging io

parent 32722adc
......@@ -45,7 +45,6 @@ CONTAINS
! local type variables
TYPE(t_lapw) :: lapw
TYPE(t_mat), ALLOCATABLE :: zmat(:)
! local scalars
INTEGER :: ok, nk, nrec1, i, j, ll, l1, l2, ng, itype, n, l, n1, n2, nn
......@@ -63,8 +62,6 @@ CONTAINS
IF (hybdat%l_calhf) THEN
! Preparations for HF and hybinp functional calculation
CALL timestart("gen_bz and gen_wavf")
allocate(zmat(kpts%nkptf), stat=ok)
IF (ok /= 0) call judft_error('eigen_hf: failure allocation z_c')
if(.not. allocated(eig_irr)) allocate(eig_irr(input%neig, kpts%nkpt), stat=ok)
......@@ -76,42 +73,18 @@ CONTAINS
IF (ok /= 0) call judft_error('eigen_hf: failure allocation hybdat%kveclo_eig')
hybdat%kveclo_eig = 0
INQUIRE(file ="z",exist= l_exist)
IF(l_exist) THEN
IF (l_real) OPEN(unit=993,file='z',form='unformatted',access='direct',recl=lapw%dim_nbasfcn()*input%neig*8)
IF (.NOT.l_real) OPEN(unit=993,file='z',form='unformatted',access='direct',recl=lapw%dim_nbasfcn()*input%neig*16)
END IF
! Reading the eig file
call timestart("eig stuff")
DO nk = 1, kpts%nkpt
nrec1 = kpts%nkpt*(jsp - 1) + nk
CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, sym%zrfs)
nbasfcn = MERGE(lapw%nv(1) + lapw%nv(2) + 2*atoms%nlotot, lapw%nv(1) + atoms%nlotot, noco%l_noco)
CALL zMat(nk)%init(l_real, nbasfcn, merge(input%neig*2,input%neig,noco%l_soc))
CALL read_eig(hybdat%eig_id, nk, jsp, zmat=zMat(nk))
IF(l_exist.AND.zmat(1)%l_real) THEN
READ(993,rec=nk) zDebug_r(:,:)
zMat(nk)%data_r = 0.0
zMat(nk)%data_r(:nbasfcn,:input%neig) = zDebug_r(:nbasfcn,:input%neig)
END IF
IF(l_exist.AND..NOT.zmat(1)%l_real) THEN
READ(993,rec=nk) zDebug_c(:,:)
zMat(nk)%data_c = 0.0
zMat(nk)%data_c(:nbasfcn,:input%neig) = zDebug_c(:nbasfcn,:input%neig)
END IF
eig_irr(:, nk) = results%eig(:, nk, jsp)
hybdat%ne_eig(nk) = results%neig(nk, jsp)
END DO
IF(l_exist) CLOSE(993)
!Allocate further space
DO nk = kpts%nkpt + 1, kpts%nkptf
nbasfcn = zMat(kpts%bkp(nk))%matsize1
CALL zMat(nk)%init(l_real, nbasfcn, merge(input%neig*2,input%neig,noco%l_soc))
END DO
call timestop("eig stuff")
!determine degenerate states at each k-point
!
......@@ -179,7 +152,7 @@ CONTAINS
! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
CALL gen_wavf(kpts%nkpt, kpts, sym, atoms, enpara%el0(:, :, jsp), enpara%ello0(:, :, jsp), cell, &
mpdata, hybinp, vr0, hybdat, noco, nococonv,oneD, mpi, input, jsp, zmat)
mpdata, hybinp, vr0, hybdat, noco, nococonv,oneD, mpi, input, jsp)
! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
CALL corewf(atoms, jsp, input, vr0, hybdat%lmaxcd, hybdat%maxindxc, mpi, &
......
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