Commit 1b59d41a authored by Matthias Redies's avatar Matthias Redies

replace nkpti -> kpts%nkpt

parent 561099f8
......@@ -6,7 +6,7 @@
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! This module generates the cmt coefficients and eigenvectors z !
! at all kpoints nkpt from the irreducible kpoints nkpti !
! at all kpoints nkpt from the irreducible kpoints kpts%nkpt !
! and writes them out in cmt and z, respectively. !
! M.Betzinger(09/07) !
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......@@ -15,10 +15,9 @@ MODULE m_gen_wavf
CONTAINS
SUBROUTINE gen_wavf(nkpti, kpts, sym, atoms, el_eig, ello_eig, cell, mpdata, hybinp, vr0, &
SUBROUTINE gen_wavf(kpts, sym, atoms, el_eig, ello_eig, cell, mpdata, hybinp, vr0, &
hybdat, noco, oneD, mpi, input, jsp, zmat)
! nkpti :: number of irreducible k-points
! nkpt :: number of all k-points
USE m_radfun
......@@ -45,7 +44,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_mat), INTENT(IN) :: zmat(:) !for all kpoints
INTEGER, INTENT(IN) :: nkpti
INTEGER, INTENT(IN) :: kpts%nkpt
INTEGER, INTENT(IN) :: jsp
REAL, INTENT(IN) :: vr0(:, :, :)!(jmtd,ntype,jspd)
......@@ -79,7 +78,7 @@ CONTAINS
REAL :: ulouilopn(atoms%nlod, atoms%nlod, atoms%ntype)
! local arrays for abcof1
! COMPLEX :: a(nvd,0:lmd,natd,nkpti),b(nvd,0:lmd,natd,nkpti)
! COMPLEX :: a(nvd,0:lmd,natd,kpts%nkpt),b(nvd,0:lmd,natd,kpts%nkpt)
TYPE(t_lapw) :: lapw(kpts%nkptf)
TYPE(t_usdus) :: usdus
......@@ -105,10 +104,10 @@ CONTAINS
! set spherical component of the potential from the previous iteration vr
vr = vr0
! allocate( z_out(nbasfcn,neigd,nkpti),stat=ok )
! allocate( z_out(nbasfcn,neigd,kpts%nkpt),stat=ok )
! IF ( ok .ne. 0) call judft_error('gen_wavf: failure allocation z')
! z_out = 0
! z_out(:,:,:nkpti) = z_in
! z_out(:,:,:kpts%nkpt) = z_in
! calculate radial basis functions belonging to the
! potential vr stored in bas1 and bas2
......@@ -181,7 +180,7 @@ CONTAINS
allocate(cmthlp(input%neig, hybdat%maxlmindx, atoms%nat), stat=ok)
IF (ok /= 0) call judft_error('gen_wavf: failure allocation cmthlp')
DO ikpt0 = 1, nkpti
DO ikpt0 = 1, kpts%nkpt
acof = 0; bcof = 0; ccof = 0
......
......@@ -179,7 +179,7 @@ CONTAINS
END DO
! 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, &
CALL gen_wavf(kpts, sym, atoms, enpara%el0(:, :, jsp), enpara%ello0(:, :, jsp), cell, &
mpdata, hybinp, vr0, hybdat, noco, oneD, mpi, input, jsp, zmat)
! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
......
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