Commit 1d8b28b9 authored by Matthias Redies's avatar Matthias Redies

drop lapw from read_z

parent 0c449717
......@@ -109,7 +109,7 @@ CONTAINS
CALL z%init(olap%l_real, nbasfcn, input%neig)
CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nk, jsp, z)
CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nk, jsp, z)
! calculate exchange contribution of current k-point nk to total energy (te_hfex)
! in the case of a spin-unpolarized calculation the factor 2 is added in eigen.F90
......
......@@ -228,7 +228,7 @@
allocate(carr2(maxval(hybdat%nbands), (atoms%lmaxd + 1)**2))
allocate(carr3(maxval(hybdat%nbands), (atoms%lmaxd + 1)**2))
DO ikpt = 1, nkpti
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, ikpt, jsp, z(ikpt))
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, ikpt, jsp, z(ikpt))
END DO
iatom = 0
......
......@@ -186,7 +186,7 @@ CONTAINS
IF (input%neig < hybdat%nbands(nk)) call judft_error(' mhsfock: neigd < nbands(nk) ;trafo from wavefunctions to APW requires at least nbands(nk)')
call z%init(olap%l_real, nbasfcn, input%neig)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nk, jsp, z)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nk, jsp, z)
z%matsize2 = hybdat%nbands(nk) ! reduce "visible matsize" for the following computations
call olap%multiply(z, trafo)
......
......@@ -4,7 +4,7 @@ MODULE m_kp_perturbation
CONTAINS
SUBROUTINE ibs_correction(nk, atoms, input, jsp, hybdat, mpdata, hybinp, &
lapw, kpts, nkpti, cell, mnobd, sym, &
lapw, kpts, nkpti, cell, mnobd, sym, noco, &
proj_ibsc, olap_ibsc)
USE m_sphbes
......@@ -22,6 +22,7 @@ CONTAINS
TYPE(t_hybinp), INTENT(IN) :: hybinp
TYPE(t_input), INTENT(IN) :: input
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_atoms), INTENT(IN) :: atoms
......@@ -99,7 +100,7 @@ CONTAINS
! read in z coefficient from direct access file z at k-point nk
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nk, jsp, z)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nk, jsp, z)
! construct local orbital consisting of radial function times spherical harmonic
! where the radial function vanishes on the MT sphere boundary
......@@ -836,7 +837,7 @@ CONTAINS
! read in z coefficients from direct access file z at kpoint nk
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nk, jsp, z)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nk, jsp, z)
!CALL intgrf_init(atoms%ntype,atoms%jmtd,atoms%jri,atoms%dx,atoms%rmsh,hybdat%gridf)
gpt(:, 1:lapw%nv(jsp)) = lapw%gvec(:, 1:lapw%nv(jsp), jsp)
......
......@@ -123,8 +123,8 @@ CONTAINS
! read in z at k-point nk and nkqpt
call timestart("read_z")
CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nk, jsp, z_nk)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nkqpt, jsp, z_kqpt)
CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nk, jsp, z_nk)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nkqpt, jsp, z_kqpt)
call timestop("read_z")
g = maxval(abs(lapw%gvec(:, :lapw%nv(jsp), jsp)), dim=2) &
......
......@@ -126,8 +126,8 @@ CONTAINS
! read in z at k-point ik and nkqpt
call timestart("read_z")
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, ik, jsp, z_nk)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, nkqpt, jsp, z_kqpt)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, ik, jsp, z_nk)
call read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, nkqpt, jsp, z_kqpt)
call timestop("read_z")
g = maxval(abs(lapw%gvec(:,:lapw%nv(jsp), jsp)), dim=2) &
......
......@@ -179,7 +179,7 @@ contains
CALL write_matrix(mat, rec, id_olap)
END subroutine write_olap
subroutine read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, ik, jsp, z_out)
subroutine read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, ik, jsp, z_out)
USE m_eig66_io
use m_types_kpts
implicit none
......@@ -192,7 +192,6 @@ contains
type(t_sym), intent(in) :: sym
type(t_noco), intent(in) :: noco
type(t_input), intent(in) :: input
type(t_lapw), intent(in) :: lapw(:)
integer, intent(in) :: ik, jsp
TYPE(t_mat), INTENT(INOUT) :: z_out
......
......@@ -564,7 +564,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
CALL read_eig(eig_id,ikpt,jspin,list=[(i,i=1,hybdat%nbands(ikpt))],neig=nbands,zmat=zMat)
! CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, lapw, ikpt, jsp, zMat)
! CALL read_z(atoms, cell, mpdata, hybdat, hybinp, kpts, sym, noco, input, ikpt, jsp, zMat)
zMat%matsize2 = hybdat%nbands(ikpt) ! reduce "visible matsize" for the following computations
CALL olap%multiply(zMat,trafo)
......
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