Commit 4539b267 authored by Matthias Redies's avatar Matthias Redies

fix merge

parent ee565ef8
......@@ -161,7 +161,7 @@ CONTAINS
IF(hybinp%l_hybrid) THEN
IF (hybdat%l_addhf) CALL add_Vnonlocal(nk,lapw,atoms,cell,sym,mpdata,hybinp,hybdat,&
input,kpts,jsp,results,xcpot,noco,hmat)
input,kpts,jsp,results,xcpot,noco,nococonv,hmat)
IF(hybdat%l_subvxc) THEN
CALL subvxc(lapw,kpts%bk(:,nk),input,jsp,v%mt(:,0,:,:),atoms,ud,&
......
......@@ -42,8 +42,9 @@ MODULE m_add_vnonlocal
! c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c c
CONTAINS
SUBROUTINE add_vnonlocal(nk, lapw, atoms, cell, sym, mpdata, hybinp, hybdat, input, kpts, jsp, results,&
xcpot, noco, hmat)
SUBROUTINE add_vnonlocal(nk, lapw, atoms, cell, sym, mpdata, hybinp, hybdat, &
input, kpts, jsp, results,&
xcpot, noco,nococonv, hmat)
USE m_symm_hf, ONLY: symm_hf
USE m_intgrf, ONLY: intgrf, intgrf_init
......@@ -69,6 +70,7 @@ CONTAINS
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_noco), INTENT(IN) :: noco
type(t_nococonv),intent(in) :: nococonv
TYPE(t_mat), INTENT(INOUT) :: hmat
INTEGER, INTENT(IN) :: jsp
......@@ -113,7 +115,7 @@ CONTAINS
CALL z%init(olap%l_real, nbasfcn, input%neig)
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nk, jsp, z)
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, 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
......
module m_calc_cmt
contains
subroutine calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
subroutine calc_cmt(atoms, cell, input, noco, nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, zmat_ikp, jsp, ik, c_phase, cmt_out)
use m_types
use m_judft
......@@ -15,6 +15,7 @@ contains
type(t_cell), intent(in) :: cell
type(t_input), intent(in) :: input
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in) :: nococonv
type(t_hybinp), intent(in) :: hybinp
type(t_hybdat), intent(in) :: hybdat
type(t_mpdata), intent(in) :: mpdata
......@@ -56,13 +57,13 @@ contains
endif
acof = 0; bcof = 0; ccof = 0
CALL lapw_ik%init(input, noco, kpts, atoms, sym, ik, cell, sym%zrfs)
CALL lapw_ikp%init(input, noco, kpts, atoms, sym, ikp, cell, sym%zrfs)
CALL lapw_ik%init(input, noco, nococonv, kpts, atoms, sym, ik, cell, sym%zrfs)
CALL lapw_ikp%init(input, noco, nococonv, kpts, atoms, sym, ikp, cell, sym%zrfs)
lapw_ikp%nmat = lapw_ikp%nv(jsp) + atoms%nlotot
CALL abcof(input, atoms, sym, cell, lapw_ikp, nbands, hybdat%usdus, noco, jsp, &
oneD, acof, bcof, ccof, zmat_ikp)
CALL abcof(input, atoms, sym, cell, lapw_ikp, nbands, hybdat%usdus, noco, nococonv,&
jsp, oneD, acof, bcof, ccof, zmat_ikp)
CALL hyb_abcrot(hybinp, atoms, nbands, sym, acof, bcof, ccof)
cmt = 0
......
......@@ -141,7 +141,7 @@ CONTAINS
DO jsp = 1, input%jspins
call timestart("HF_setup")
CALL HF_setup(mpdata,hybinp, input, sym, kpts, atoms, &
mpi, noco, nococonv,cell, oneD, results, jsp, enpara, eig_id, &
mpi, noco, nococonv,cell, oneD, results, jsp, enpara, &
hybdat, sym%invs, v%mt(:, 0, :, :), eig_irr)
call timestop("HF_setup")
......@@ -149,7 +149,7 @@ CONTAINS
!DO nk = mpi%n_start,kpts%nkpt,mpi%n_stride
CALL lapw%init(input, noco, nococonv,kpts, atoms, sym, nk, cell, l_zref)
CALL hsfock(nk, atoms, mpdata, hybinp, lapw, kpts, jsp, input, hybdat, eig_irr, sym, cell, &
noco,nococonv, results, MAXVAL(hybdat%nobd(:,jsp)), xcpot, mpi)
noco,nococonv, oneD, results, MAXVAL(hybdat%nobd(:,jsp)), xcpot, mpi)
END DO
END DO
CALL timestop("Calculation of non-local HF potential")
......
......@@ -6,7 +6,7 @@
mpdata,hybinp,&
nkpti, kpts,&
mpi, &
input, sym, noco,nococonv,&
input, sym, noco,nococonv,oneD,&
cell, lapw, jsp)
USE m_util, ONLY: chr, sphbessel, harmonicsr
use m_intgrf, only: intgrf, intgrf_init
......@@ -94,9 +94,9 @@
allocate(c_phase(hybdat%nbands(ikpt)))
if(ikpt /= kpts%bkp(ikpt)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, ikpt, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, ikpt, &
jsp, z(ikpt), c_phase=c_phase)
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z(kpts%bkp(ikpt)), jsp, ikpt, c_phase, &
cmt(:hybdat%nbands(ikpt),:,:,ikpt))
END DO
......
......@@ -19,7 +19,7 @@ MODULE m_exchange_core
USE m_types_hybdat
CONTAINS
SUBROUTINE exchange_vccv1(nk, input,atoms, cell, kpts, sym, noco, oneD,&
SUBROUTINE exchange_vccv1(nk, input,atoms, cell, kpts, sym, noco, nococonv, oneD,&
mpdata, hybinp, hybdat, jsp, lapw, &
nsymop, nsest, indx_sest, mpi, a_ex, results, mat_ex)
use m_wavefproducts_aux
......@@ -42,6 +42,7 @@ CONTAINS
type(t_kpts), intent(in) :: kpts
type(t_sym), intent(in) :: sym
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in):: nococonv
type(t_oneD), intent(in) :: oneD
TYPE(t_lapw), INTENT(IN) :: lapw
......@@ -84,8 +85,8 @@ CONTAINS
nbasfcn = calc_number_of_basis_functions(lapw, atoms, noco)
CALL zmat%init(sym%invs, nbasfcn, hybdat%nbands(kpts%bkp(nk)))
if(nk /= kpts%bkp(nk)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, kpts%bkp(nk), jsp, zmat, c_phase=c_phase)
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, kpts%bkp(nk), jsp, zmat, c_phase=c_phase)
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, zmat, jsp, nk, c_phase, cmt)
call zmat%free()
......
......@@ -61,7 +61,7 @@ MODULE m_exchange_valence_hf
CONTAINS
SUBROUTINE exchange_valence_hf(ik, kpts, nkpt_EIBZ, sym, atoms, mpdata, hybinp, cell, input, jsp, hybdat, mnobd, lapw, &
eig_irr, results, pointer_EIBZ, n_q, wl_iks, xcpot, noco,nococonv, nsest, indx_sest, &
eig_irr, results, pointer_EIBZ, n_q, wl_iks, xcpot, noco,nococonv, oneD, nsest, indx_sest, &
mpi, mat_ex)
USE m_wrapper
......@@ -230,11 +230,11 @@ CONTAINS
IF (mat_ex%l_real) THEN
CALL wavefproducts_inv5(ibando, ibando + psize - 1, input, jsp, atoms, &
lapw, kpts, ik, iq, hybdat, mpdata, hybinp, cell, sym, &
noco, oneD, nkqpt, cprod_vv_r)
noco,nococonv, oneD, nkqpt, cprod_vv_r)
ELSE
CALL wavefproducts_noinv5(ibando, ibando + psize - 1, ik, iq, input, jsp, &
cell, atoms, mpdata, hybinp, hybdat, kpts, lapw, &
sym, noco, oneD, nkqpt, cprod_vv_c)
sym, noco,nococonv, oneD, nkqpt, cprod_vv_c)
END IF
! The sparse matrix technique is not feasible for the HSE
......@@ -333,7 +333,7 @@ CONTAINS
IF (zero_order) THEN
CALL dwavefproducts(dcprod, ik, 1, hybdat%nbands(ik), 1, hybdat%nbands(ik), .false., input,atoms, mpdata,hybinp, &
cell, hybdat, kpts, sym,noco, lapw, oneD, jsp, eig_irr)
cell, hybdat, kpts, sym,noco,nococonv, lapw, oneD, jsp, eig_irr)
! make dcprod hermitian
DO n1 = 1, hybdat%nbands(ik)
......@@ -344,8 +344,9 @@ CONTAINS
END DO
IF (ibs_corr) THEN
CALL ibs_correction(ik, atoms, input, jsp, hybdat, mpdata, hybinp, lapw, kpts, cell, mnobd, &
sym, noco, proj_ibsc, olap_ibsc)
CALL ibs_correction(ik, atoms, input, jsp, hybdat, mpdata, hybinp,&
lapw, kpts, cell, mnobd, &
sym, noco,nococonv, proj_ibsc, olap_ibsc)
END IF
END IF
......
......@@ -44,7 +44,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_mat), INTENT(IN) :: zmat(:) !for all kpoints
INTEGER, INTENT(IN) :: jsp
INTEGER, INTENT(IN) :: jsp, nkpti
REAL, INTENT(IN) :: vr0(:, :, :)!(jmtd,ntype,jspd)
REAL, INTENT(IN) :: el_eig(0:atoms%lmaxd, atoms%ntype)
......
......@@ -8,7 +8,8 @@ MODULE m_hf_setup
CONTAINS
SUBROUTINE hf_setup(mpdata, hybinp, input, sym, kpts, atoms, mpi, noco,nococonv, cell, oneD, results, jsp, enpara, eig_id_hf, &
SUBROUTINE hf_setup(mpdata, hybinp, input, sym, kpts, atoms, mpi, noco,nococonv, &
cell, oneD, results, jsp, enpara, &
hybdat, l_real, vr0, eig_irr)
USE m_types
USE m_eig66_io
......@@ -190,7 +191,7 @@ CONTAINS
! check olap between core-basis/core-valence/basis-basis
CALL checkolap(atoms, hybdat, mpdata, hybinp, kpts%nkpt, kpts, mpi, &
input, sym, noco, nococonv,cell, lapw, jsp)
input, sym, noco, nococonv,oneD,cell, lapw, jsp)
! set up pointer pntgpt
......
......@@ -54,7 +54,8 @@ MODULE m_hsfock
CONTAINS
SUBROUTINE hsfock(nk, atoms, mpdata, hybinp, lapw, kpts, jsp, input, hybdat, eig_irr, sym, cell, noco,nococonv, &
SUBROUTINE hsfock(nk, atoms, mpdata, hybinp, lapw, kpts, jsp, input, hybdat, &
eig_irr, sym, cell, noco,nococonv, oneD,&
results, mnobd, xcpot, mpi)
IMPLICIT NONE
......@@ -154,13 +155,13 @@ CONTAINS
call z%init(olap%l_real, nbasfcn, hybdat%nbands(nk))
if(nk /= kpts%bkp(nk)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nk, jsp, z, c_phase=c_phase)
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nk, jsp, z, c_phase=c_phase)
CALL timestart("symm_hf")
CALL symm_hf_init(sym, kpts, nk, nsymop, rrot, psym)
CALL symm_hf(kpts, nk, sym, hybdat, eig_irr, input,atoms, mpdata, hybinp, cell, lapw,&
noco, oneD, z, c_phase, jsp, &
noco, nococonv, oneD, z, c_phase, jsp, &
rrot, nsymop, psym, nkpt_EIBZ, n_q, parent, pointer_EIBZ, nsest, indx_sest)
CALL timestop("symm_hf")
......@@ -176,7 +177,7 @@ CONTAINS
! HF exchange
ex%l_real = sym%invs
CALL exchange_valence_hf(nk, kpts, nkpt_EIBZ, sym, atoms, mpdata, hybinp, cell, input, jsp, hybdat, mnobd, lapw, &
eig_irr, results, pointer_EIBZ, n_q, wl_iks, xcpot, noco, nococonv,nsest, indx_sest, &
eig_irr, results, pointer_EIBZ, n_q, wl_iks, xcpot, noco, nococonv, oneD,nsest, indx_sest, &
mpi, ex)
CALL timestart("core exchange calculation")
......@@ -185,7 +186,7 @@ CONTAINS
IF (xcpot%is_name("hse") .OR. xcpot%is_name("vhse")) THEN
call judft_error('HSE not implemented in hsfock')
ELSE
CALL exchange_vccv1(nk, input,atoms,cell, kpts, sym, noco, oneD, &
CALL exchange_vccv1(nk, input,atoms,cell, kpts, sym, noco,nococonv, oneD, &
mpdata, hybinp, hybdat, jsp, &
lapw, nsymop, nsest, indx_sest, mpi, a_ex, results, ex)
CALL exchange_cccc(nk, atoms, hybdat, ncstd, sym, kpts, a_ex, results)
......
......@@ -4,7 +4,7 @@ MODULE m_kp_perturbation
CONTAINS
SUBROUTINE ibs_correction(nk, atoms, input, jsp, hybdat, mpdata, hybinp, &
lapw, kpts, cell, mnobd, sym, noco, &
lapw, kpts, cell, mnobd, sym, noco,nococonv, &
proj_ibsc, olap_ibsc)
USE m_sphbes
......@@ -23,6 +23,7 @@ CONTAINS
TYPE(t_input), INTENT(IN) :: input
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_noco), INTENT(IN) :: noco
type(t_nococonv), intent(in) :: nococonv
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_atoms), INTENT(IN) :: atoms
......@@ -100,7 +101,7 @@ CONTAINS
! read in z coefficient from direct access file z at k-point nk
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nk, jsp, z)
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nk, jsp, z)
! construct local orbital consisting of radial function times spherical harmonic
! where the radial function vanishes on the MT sphere boundary
......@@ -704,7 +705,7 @@ CONTAINS
dcprod, nk, bandi1, bandf1, bandi2, bandf2, lwrite, &
input, atoms, mpdata, hybinp, &
cell, &
hybdat, kpts, sym, noco, lapw, oneD, &
hybdat, kpts, sym, noco, nococonv, lapw, oneD, &
jsp, &
eig_irr)
......@@ -721,6 +722,7 @@ CONTAINS
TYPE(t_kpts), INTENT(IN) :: kpts
type(t_sym), intent(in) :: sym
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in) :: nococonv
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
type(t_oneD), intent(in) :: oneD
......@@ -744,7 +746,7 @@ CONTAINS
!
dcprod = cmplx_0
CALL momentum_matrix(dcprod, nk, bandi1, bandf1, bandi2, bandf2, &
input, atoms, mpdata, hybinp, cell, hybdat, kpts, sym, noco, lapw, &
input, atoms, mpdata, hybinp, cell, hybdat, kpts, sym, noco,nococonv, lapw, &
oneD,jsp)
! __
......@@ -777,7 +779,7 @@ CONTAINS
!
SUBROUTINE momentum_matrix(momentum, nk, bandi1, bandf1, bandi2, bandf2, &
input, atoms, mpdata, hybinp, &
cell, hybdat, kpts, sym, noco, lapw, oneD, jsp)
cell, hybdat, kpts, sym, noco,nococonv, lapw, oneD, jsp)
USE m_olap
USE m_wrapper
USE m_util, only: derivative
......@@ -796,6 +798,7 @@ CONTAINS
TYPE(t_kpts), INTENT(IN) :: kpts
type(t_sym), intent(in) :: sym
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in)::nococonv
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
type(t_oneD), intent(in) :: oneD
......@@ -839,8 +842,8 @@ CONTAINS
momentum = cmplx_0
if(nk /= kpts%bkp(nk)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nk, jsp, z, c_phase=c_phase)
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nk, jsp, z, c_phase=c_phase)
call calc_cmt(atoms, cell, input, noco, nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z, jsp, nk, c_phase, cmt)
! read in z coefficients from direct access file z at kpoint nk
......
......@@ -72,7 +72,7 @@ CONTAINS
END SUBROUTINE symm_hf_init
SUBROUTINE symm_hf(kpts, nk, sym, hybdat, eig_irr, input, atoms, mpdata, hybinp, cell, &
lapw, noco, oneD, zmat, c_phase, jsp, rrot, nsymop, psym, nkpt_EIBZ, n_q, parent, &
lapw, noco, nococonv,oneD, zmat, c_phase, jsp, rrot, nsymop, psym, nkpt_EIBZ, n_q, parent, &
pointer_EIBZ, nsest, indx_sest)
USE m_olap
......@@ -92,6 +92,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in):: nococonv
type(t_oneD), intent(in) :: oneD
type(t_mat), intent(in) :: zmat
......@@ -265,7 +266,7 @@ CONTAINS
END DO
! read in cmt and z at current k-point (nk)
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, zmat, jsp, nk, c_phase, cmt)
IF(allocated(olapmt)) deallocate(olapmt)
......
......@@ -15,7 +15,7 @@ module m_wavefproducts_inv
CONTAINS
SUBROUTINE wavefproducts_inv5(bandoi, bandof, input,&
jsp, atoms, lapw, kpts, nk, iq, hybdat, mpdata, hybinp,&
cell, sym, noco, nococonv, nkqpt, cprod)
cell, sym, noco, nococonv, oneD, nkqpt, cprod)
......@@ -25,6 +25,7 @@ CONTAINS
TYPE(t_input), INTENT(IN) :: input
type(t_oneD), intent(in) :: oneD
TYPE(t_noco), INTENT(IN) :: noco
type(t_nococonv), intent(in) :: nococonv
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_kpts), INTENT(IN) :: kpts
......@@ -65,10 +66,10 @@ CONTAINS
call wavefproducts_inv_IS(bandoi, bandof, input,&
jsp, atoms, lapw, kpts, nk, iq, g_t, hybdat, mpdata, hybinp,&
cell, sym, noco, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
cell, sym, noco,nococonv, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
call wavefproducts_inv5_MT(bandoi, bandof,&
input,atoms, cell, noco, oneD, jsp, kpts, nk, iq, hybdat, mpdata, hybinp,&
input,atoms, cell, noco,nococonv, oneD, jsp, kpts, nk, iq, hybdat, mpdata, hybinp,&
sym, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
CALL timestop("wavefproducts_inv5")
......@@ -77,7 +78,7 @@ CONTAINS
subroutine wavefproducts_inv_IS(bandoi, bandof, input,&
jsp, atoms, lapw, kpts, nk, iq, g_t, hybdat, mpdata, hybinp,&
cell, sym, noco, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
cell, sym, noco,nococonv, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
implicit NONE
TYPE(t_mpdata), intent(in) :: mpdata
......@@ -134,9 +135,9 @@ CONTAINS
call z_kqpt_p%init(z_kqpt)
! read in z at k-point nk and nkqpt
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nk, jsp, z_k, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nk, jsp, z_k, &
c_phase=c_phase_k, parent_z=z_k_p)
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nkqpt, jsp, z_kqpt, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nkqpt, jsp, z_kqpt, &
c_phase=c_phase_kqpt, parent_z=z_kqpt_p)
g = maxval(abs(lapw%gvec(:, :lapw%nv(jsp), jsp)), dim=2) &
......@@ -201,7 +202,7 @@ CONTAINS
end subroutine wavefproducts_inv_IS
subroutine wavefproducts_inv5_MT(bandoi, bandof,&
input,atoms, cell, noco, oneD, jsp, kpts, nk, iq, hybdat, mpdata, hybinp,&
input,atoms, cell, noco,nococonv, oneD, jsp, kpts, nk, iq, hybdat, mpdata, hybinp,&
sym, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
use m_calc_cmt
implicit NONE
......@@ -212,6 +213,7 @@ CONTAINS
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_atoms), INTENT(IN) :: atoms
type(t_cell), intent(in) :: cell
type(t_nococonv), intent(in) :: nococonv
type(t_noco), intent(in) :: noco
type(t_oneD), intent(in) :: oneD
TYPE(t_hybdat), INTENT(INOUT) :: hybdat
......@@ -268,11 +270,11 @@ CONTAINS
source=cmplx(0.0, 0.0), stat=ok)
IF (ok /= 0) call juDFT_error('wavefproducts_inv5: error allocation ccmt_nk/ccmt_nkqpt')
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z_k_p, jsp, nk, c_phase_k, ccmt_nk)
!read in cmt coefficients at k+q point
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z_kqpt_p, jsp, nkqpt, c_phase_kqpt, ccmt_nkqpt)
iatom = 0
......
......@@ -4,7 +4,7 @@ module m_wavefproducts_noinv
CONTAINS
SUBROUTINE wavefproducts_noinv5(bandoi, bandof, ik, iq, &
input, jsp, cell, atoms, mpdata, hybinp,&
hybdat, kpts, lapw, sym, noco,nococonv,&
hybdat, kpts, lapw, sym, noco,nococonv, oneD,&
nkqpt, cprod)
USE m_types
use m_juDFT
......@@ -13,13 +13,14 @@ CONTAINS
TYPE(t_input), INTENT(IN) :: input
TYPE(t_noco), INTENT(IN) :: noco
type(t_nococonv), intent(in) :: nococonv
type(t_oneD), intent(in) :: oneD
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_lapw), INTENT(IN) :: lapw
TYPE(t_mpdata), intent(in) :: mpdata
TYPE(t_mpdata), intent(in) :: mpdata
TYPE(t_hybinp), INTENT(IN) :: hybinp
TYPE(t_hybdat), INTENT(INOUT) :: hybdat
......@@ -54,11 +55,11 @@ CONTAINS
call wavefproducts_noinv5_IS(bandoi, bandof, ik, iq, g_t,&
input, jsp, cell, atoms, mpdata, hybinp,&
hybdat, kpts, lapw, sym, noco,&
hybdat, kpts, lapw, sym, noco, nococonv,&
nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
call wavefproducts_noinv_MT(bandoi, bandof, ik, iq, &
input,atoms, cell, noco, oneD, sym,&
input,atoms, cell, noco,nococonv, oneD, sym,&
mpdata, hybinp, hybdat, kpts, &
jsp, nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
......@@ -68,7 +69,7 @@ CONTAINS
subroutine wavefproducts_noinv5_IS(bandoi, bandof, ik, iq, g_t, &
input, jsp, cell, atoms, mpdata, hybinp,&
hybdat, kpts, lapw, sym, noco,&
hybdat, kpts, lapw, sym, noco,nococonv,&
nkqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
use m_types
use m_constants
......@@ -136,9 +137,9 @@ CONTAINS
call z_kqpt_p%init(z_kqpt)
! read in z at k-point ik and nkqpt
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, ik, jsp, z_nk, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, ik, jsp, z_nk, &
c_phase=c_phase_k, parent_z=z_k_p)
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, nkqpt, jsp, z_kqpt, &
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, nkqpt, jsp, z_kqpt, &
c_phase=c_phase_kqpt, parent_z=z_kqpt_p)
g = maxval(abs(lapw%gvec(:,:lapw%nv(jsp), jsp)), dim=2) &
......@@ -211,7 +212,7 @@ CONTAINS
subroutine wavefproducts_noinv_MT(bandoi, bandof, ik, iq, &
input,atoms, cell, noco, oneD, sym,&
input,atoms, cell, noco,nococonv, oneD, sym,&
mpdata, hybinp, hybdat, kpts, &
jsp, ikqpt, z_k_p, c_phase_k, z_kqpt_p, c_phase_kqpt, cprod)
use m_types
......@@ -226,6 +227,7 @@ CONTAINS
TYPE(t_atoms), INTENT(IN) :: atoms
type(t_cell), intent(in) :: cell
type(t_noco), intent(in) :: noco
type(t_nococonv), intent(in) :: nococonv
type(t_oneD), intent(in) :: oneD
type(t_sym), intent(in) :: sym
TYPE(t_mpdata), INTENT(IN) :: mpdata
......@@ -270,9 +272,9 @@ CONTAINS
call timestop("set lmstart")
! read in cmt coefficients from direct access file cmt
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z_k_p, jsp, ik, c_phase_k, cmt_nk)
call calc_cmt(atoms, cell, input, noco, hybinp, hybdat, mpdata, kpts, &
call calc_cmt(atoms, cell, input, noco,nococonv, hybinp, hybdat, mpdata, kpts, &
sym, oneD, z_kqpt_p, jsp, ikqpt, c_phase_kqpt, cmt_ikqpt)
call timestart("loop over l, l1, l2, n, n1, n2")
......
......@@ -163,7 +163,8 @@ contains
CALL write_matrix(mat, rec, id_olap)
END subroutine write_olap
subroutine read_z(atoms, cell, hybdat, kpts, sym, noco, input, ik, jsp, z_out, parent_z, c_phase)
subroutine read_z(atoms, cell, hybdat, kpts, sym, noco,nococonv, input, ik,&
jsp, z_out, parent_z, c_phase)
USE m_eig66_io
use m_types
use m_trafo
......@@ -174,6 +175,7 @@ contains
type(t_kpts), intent(in) :: kpts
type(t_sym), intent(in) :: sym
type(t_noco), intent(in) :: noco
TYPE(t_nococonv),INTENT(IN) :: nococonv
type(t_input), intent(in) :: input
integer, intent(in) :: ik, jsp
TYPE(t_mat), INTENT(INOUT) :: z_out
......@@ -207,8 +209,8 @@ contains
call read_eig(hybdat%eig_id,ikp, jsp,zmat=ptr_mat)
CALL lapw_ik%init(input, noco, kpts, atoms, sym, ik, cell, sym%zrfs)
CALL lapw_ikp%init(input, noco, kpts, atoms, sym, ikp, cell, sym%zrfs)
CALL lapw_ik%init(input, noco, nococonv, kpts, atoms, sym, ik, cell, sym%zrfs)
CALL lapw_ikp%init(input, noco, nococonv, kpts, atoms, sym, ikp, cell, sym%zrfs)
call waveftrafo_gen_zmat(ptr_mat, ikp, iop, kpts, sym, jsp, input, &
hybdat%nbands(ikp), lapw_ikp, lapw_ik, z_out, &
......
......@@ -520,7 +520,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
results%neig(:,:) = neigTemp(:,:)
CALL HF_setup(mpdata,hybinp,input,sym,kpts,atoms,mpi,noco,nococonv,&
cell,oneD,results,jspin,enpara,eig_id,&
cell,oneD,results,jspin,enpara,&
hybdat,sym%invs,vTot%mt(:,0,:,:),eig_irr)
results%neig(:,:) = highestState(:,:) + 1
......@@ -535,18 +535,18 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,sliceplot,cell,atoms,enpara,stars
CALL zMat%init(olap%l_real,nbasfcn,input%neig)
if(ikpt /= kpts%bkp(ikpt)) call juDFT_error("We should be reading the parent z-mat here!")
call read_z(atoms, cell, hybdat, kpts, sym, noco, input, ikpt, jsp, zMat, c_phase=c_phase)
call read_z(atoms, cell, hybdat, kpts, sym, noco, nococonv, input, ikpt, jsp, zMat, c_phase=c_phase)
CALL symm_hf_init(sym,kpts,ikpt,nsymop,rrot,psym)
CALL symm_hf(kpts,ikpt,sym,hybdat,eig_irr,input,atoms,mpdata,hybinp,cell,lapw,&
noco, oneD, zMat, c_phase,jspin,&
noco,nococonv, oneD, zMat, c_phase,jspin,&
rrot,nsymop,psym,nkpt_EIBZ,n_q,parent,pointer_EIBZ,nsest,indx_sest)