Commit 9bf7c6c2 authored by Daniel Wortmann's avatar Daniel Wortmann

Make reading of old inp working

parent b7c8069e
...@@ -18,7 +18,7 @@ include("cmake/filespecific.cmake") ...@@ -18,7 +18,7 @@ include("cmake/filespecific.cmake")
include("cmake/ReportConfig.txt") include("cmake/ReportConfig.txt")
add_subdirectory("inpgen/new") add_subdirectory("inpgen2")
......
...@@ -29,7 +29,6 @@ include(init/CMakeLists.txt) ...@@ -29,7 +29,6 @@ include(init/CMakeLists.txt)
include(ldau/CMakeLists.txt) include(ldau/CMakeLists.txt)
include(mix/CMakeLists.txt) include(mix/CMakeLists.txt)
include(vgen/CMakeLists.txt) include(vgen/CMakeLists.txt)
include(inpgen/CMakeLists.txt)
include(docs/CMakeLists.txt) include(docs/CMakeLists.txt)
include(mpi/CMakeLists.txt) include(mpi/CMakeLists.txt)
include(hybrid/CMakeLists.txt) include(hybrid/CMakeLists.txt)
......
...@@ -2,7 +2,6 @@ set(fleur_F77 ${fleur_F77} ...@@ -2,7 +2,6 @@ set(fleur_F77 ${fleur_F77}
init/bandstr1.F init/bandstr1.F
init/boxdim.f init/boxdim.f
init/convn_dim.f init/convn_dim.f
init/old_inp/first_glance.f
init/gtest.f init/gtest.f
init/ifft235.f init/ifft235.f
init/lhcal.f init/lhcal.f
...@@ -11,33 +10,23 @@ init/mod_symdata.f ...@@ -11,33 +10,23 @@ init/mod_symdata.f
init/od_chisym.f init/od_chisym.f
init/prp_xcfft_box.f init/prp_xcfft_box.f
init/ptsym.f init/ptsym.f
init/spg2set.f
init/spgrot.f init/spgrot.f
init/strgn_dim.F init/strgn_dim.F
) )
set(fleur_F90 ${fleur_F90} set(fleur_F90 ${fleur_F90}
init/compile_descr.F90 init/compile_descr.F90
init/old_inp/apws_dim.f90
init/checks.F90 init/checks.F90
init/old_inp/dimen7.F90
init/old_inp/dimens.F90
init/efield.f90 init/efield.f90
init/gen_map.f90 init/gen_map.f90
init/old_inp/inped.F90
init/inpeig.f90 init/inpeig.f90
init/old_inp/inpeig_dim.f90
init/mapatom.F90 init/mapatom.F90
init/od_mapatom.F90 init/od_mapatom.F90
init/od_strgn1.f90 init/od_strgn1.f90
init/parawrite.f90
init/prp_qfft.f90 init/prp_qfft.f90
init/prp_xcfft.f90 init/prp_xcfft.f90
init/setlomap.F90
init/old_inp/setup.f90
init/stepf.F90 init/stepf.F90
init/strgn.f90 init/strgn.f90
init/postprocessInput.F90 init/postprocessInput.F90
init/initParallelProcesses.F90 init/initParallelProcesses.F90
init/old_inp/fleur_init_old.F90
init/lapw_dim.F90 init/lapw_dim.F90
) )
MODULE m_inpeig MODULE m_inpeig
CONTAINS CONTAINS
SUBROUTINE inpeig(& SUBROUTINE inpeig(&
& atoms,cell,input,l_is_oneD,kpts,enpara,kptsFilename) & atoms,cell,input,l_is_oneD,kpts,enpara,kptsFilename,latnam)
!********************************************************************* !*********************************************************************
! inputs the necessary quantities for the eigenvalue part (energy ! inputs the necessary quantities for the eigenvalue part (energy
! parameters, k-points, wavefunction cutoffs, etc.). ! parameters, k-points, wavefunction cutoffs, etc.).
...@@ -16,7 +16,11 @@ ...@@ -16,7 +16,11 @@
!********************************************************************* !*********************************************************************
USE m_gkptwgt USE m_gkptwgt
USE m_constants USE m_constants
USE m_types USE m_types_atoms
USE m_types_cell
USE m_types_input
USE m_types_kpts
USE m_types_enpara
USE m_juDFT USE m_juDFT
IMPLICIT NONE IMPLICIT NONE
...@@ -27,13 +31,15 @@ ...@@ -27,13 +31,15 @@
LOGICAL,INTENT(IN) :: l_is_oneD LOGICAL,INTENT(IN) :: l_is_oneD
TYPE(t_kpts),INTENT(INOUT) :: kpts TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_enpara),OPTIONAL,INTENT(INOUT) :: enpara TYPE(t_enpara),OPTIONAL,INTENT(INOUT) :: enpara
CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: kptsFilename CHARACTER(LEN=*),OPTIONAL,INTENT(IN) :: kptsFilename
CHARACTER(len=*),INTENT(IN) :: latnam
! .. ! ..
! .. Local Scalars .. ! .. Local Scalars ..
REAL :: wt,scale REAL :: wt,scale
INTEGER :: i,j,nk,jsp,n INTEGER :: i,j,nk,jsp,n
LOGICAL :: xyu,l_enpara,l_clf LOGICAL :: xyu,l_enpara,l_clf,l_k
CHARACTER(LEN=255) :: fname CHARACTER(LEN=255) :: fname
! .. ! ..
! !
...@@ -60,6 +66,9 @@ ...@@ -60,6 +66,9 @@
fname = 'kpts' fname = 'kpts'
END IF END IF
INQUIRE(file=TRIM(ADJUSTL(fname)),exist=l_k)
if (.not.l_k) return
OPEN (41,file=TRIM(ADJUSTL(fname)),form='formatted',status='old') OPEN (41,file=TRIM(ADJUSTL(fname)),form='formatted',status='old')
! !
!---> k-mesh: given in units of the reciprocal lattice basis vectors !---> k-mesh: given in units of the reciprocal lattice basis vectors
...@@ -91,7 +100,7 @@ ...@@ -91,7 +100,7 @@
kpts%bk(3,nk) = 0.0 kpts%bk(3,nk) = 0.0
IF (xyu) THEN IF (xyu) THEN
! transform to cartesian coordinates ! transform to cartesian coordinates
IF (cell%latnam.EQ.'hex') THEN IF (latnam.EQ.'hex') THEN
kpts%bk(1,nk) = kpts%bk(1,nk)*tpi_const/cell%amat(2,2) kpts%bk(1,nk) = kpts%bk(1,nk)*tpi_const/cell%amat(2,2)
kpts%bk(2,nk) = kpts%bk(2,nk)*pi_const/cell%amat(1,1) kpts%bk(2,nk) = kpts%bk(2,nk)*pi_const/cell%amat(1,1)
ELSE ELSE
...@@ -131,7 +140,7 @@ ...@@ -131,7 +140,7 @@
! determine new wt ! determine new wt
! !
CALL gkptwgt(& CALL gkptwgt(&
& kpts,cell) & kpts,cell,latnam)
wt=sum(kpts%wtkpt) wt=sum(kpts%wtkpt)
ELSE ELSE
CALL juDFT_error("wtkpts",calledby ="inpeig",hint& CALL juDFT_error("wtkpts",calledby ="inpeig",hint&
......
...@@ -12,7 +12,7 @@ c e. wimmer nov.1984 c.l.fu 1987 ...@@ -12,7 +12,7 @@ c e. wimmer nov.1984 c.l.fu 1987
c ********************************************************* c *********************************************************
USE m_boxdim USE m_boxdim
USE m_spgrot USE m_spgrot
USE m_types, ONLY : od_dim USE m_types_oneD
USE m_ifft, ONLY : i2357 USE m_ifft, ONLY : i2357
IMPLICIT NONE IMPLICIT NONE
......
...@@ -27,6 +27,21 @@ read_inpgen_input.f90 ...@@ -27,6 +27,21 @@ read_inpgen_input.f90
closure.f90 closure.f90
super_check.f90 super_check.f90
make_kpoints.f90 make_kpoints.f90
read_old_inp.f90
old_inp/apws_dim.f90
old_inp/dimen7.F90
old_inp/dimens.F90
old_inp/first_glance.f
old_inp/fleur_init_old.F90
old_inp/inped.F90
old_inp/inpeig_dim.f90
old_inp/inpnoco.F90
old_inp/rw_inp.f90
old_inp/setlomap.F90
old_inp/setup.f90
old_inp/rw_noco.f90
old_inp/rw_symfile.f
old_inp/spg2set.f
${FLEUR_SRC}/init/compile_descr.F90 ${FLEUR_SRC}/init/compile_descr.F90
${FLEUR_SRC}/global/constants.f90 ${FLEUR_SRC}/global/constants.f90
...@@ -47,34 +62,71 @@ ${FLEUR_SRC}/kpoints/gen_bz.F90 ...@@ -47,34 +62,71 @@ ${FLEUR_SRC}/kpoints/gen_bz.F90
${FLEUR_SRC}/kpoints/kprep.f ${FLEUR_SRC}/kpoints/kprep.f
${FLEUR_SRC}/math/util.F ${FLEUR_SRC}/math/util.F
${FLEUR_SRC}/math/matmul.f
${FLEUR_SRC}/init/strgn_dim.F
${FLEUR_SRC}/init/spgrot.f
${FLEUR_SRC}/init/convn_dim.f
${FLEUR_SRC}/types/types_input.f90 ${FLEUR_SRC}/types/types_mat.F90
${FLEUR_SRC}/types/types_xcpot.F90
${FLEUR_SRC}/types/types_xcpot_inbuild_nofunction.F90 ${FLEUR_SRC}/types/types_xcpot_inbuild_nofunction.F90
${FLEUR_SRC}/types/types_xcpot.F90
${FLEUR_SRC}/types/types_xcpot_data.F90 ${FLEUR_SRC}/types/types_xcpot_data.F90
${FLEUR_SRC}/types/types_kpts.f90 ${FLEUR_SRC}/types/types_xcpot_libxc.F90
${FLEUR_SRC}/types/types_sym.f90 ${FLEUR_SRC}/types/types_mpi.F90
${FLEUR_SRC}/types/types_cell.f90
${FLEUR_SRC}/types/types_oneD.f90
${FLEUR_SRC}/types/types_noco.f90
${FLEUR_SRC}/types/types_atoms.F90
${FLEUR_SRC}/types/types_econfig.F90
${FLEUR_SRC}/types/types_hybrid.f90
${FLEUR_SRC}/types/types_stars.f90 ${FLEUR_SRC}/types/types_stars.f90
${FLEUR_SRC}/types/types_vacuum.f90 ${FLEUR_SRC}/types/types_atoms.F90
${FLEUR_SRC}/types/types_lapw.F90
${FLEUR_SRC}/types/types_sphhar.f90 ${FLEUR_SRC}/types/types_sphhar.f90
${FLEUR_SRC}/types/types_banddos.f90 ${FLEUR_SRC}/types/types_tlmplm.F90
${FLEUR_SRC}/types/types_sliceplot.f90 ${FLEUR_SRC}/types/types_misc.F90
${FLEUR_SRC}/types/types_mpimat.F90
${FLEUR_SRC}/types/types_potden.F90 ${FLEUR_SRC}/types/types_potden.F90
${FLEUR_SRC}/types/types_enpara.F90
${FLEUR_SRC}/types/types_mpi.F90
${FLEUR_SRC}/types/types_dos.f90
${FLEUR_SRC}/types/types_forcetheo.F90 ${FLEUR_SRC}/types/types_forcetheo.F90
${FLEUR_SRC}/types/types_dimension.f90 ${FLEUR_SRC}/types/types_kpts.f90
${FLEUR_SRC}/types/types_enpara.F90
${FLEUR_SRC}/types/types_setup.F90
${FLEUR_SRC}/types/types_usdus.F90
${FLEUR_SRC}/types/types_cdnval.f90
${FLEUR_SRC}/types/types_field.F90
${FLEUR_SRC}/types/types_regionCharges.f90 ${FLEUR_SRC}/types/types_regionCharges.f90
${FLEUR_SRC}/types/types_misc.F90 ${FLEUR_SRC}/types/types_dos.f90
${FLEUR_SRC}/types/types_denCoeffsOffdiag.f90
${FLEUR_SRC}/types/types_gpumat.F90
${FLEUR_SRC}/types/types_econfig.F90
${FLEUR_SRC}/types/types_cell.f90
${FLEUR_SRC}/types/types_sym.f90
${FLEUR_SRC}/types/types_input.f90
${FLEUR_SRC}/types/types_sliceplot.f90
${FLEUR_SRC}/types/types_oneD.f90
${FLEUR_SRC}/types/types_hybrid.f90
${FLEUR_SRC}/types/types_noco.f90
${FLEUR_SRC}/types/types_banddos.f90
${FLEUR_SRC}/types/types_vacuum.f90
${FLEUR_SRC}/io/nocoInputCheck.F90
${FLEUR_SRC}/eigen/orthoglo.F90
${FLEUR_SRC}/math/ylm4.F90
${FLEUR_SRC}/cdn/slab_dim.f90
${FLEUR_SRC}/cdn/slabgeom.f90
${FLEUR_SRC}/dos/nstm3.f90
${FLEUR_SRC}/cdn/int_21.f90
${FLEUR_SRC}/cdn/int_21lo.f90
${FLEUR_SRC}/cdn_mt/rhomt21.f90
${FLEUR_SRC}/cdn_mt/rhonmt21.f90
${FLEUR_SRC}/xc-pot/gaunt.f90
${FLEUR_SRC}/math/grule.f
${FLEUR_SRC}/init/ifft235.f
${FLEUR_SRC}/init/mod_symdata.f
${FLEUR_SRC}/init/inpeig.f90
${FLEUR_SRC}/kpoints/gkptwgt.f90
${FLEUR_SRC}/init/local_sym.f
${FLEUR_SRC}/init/lhcal.f
${FLEUR_SRC}/init/ptsym.f
${FLEUR_SRC}/math/gaussp.f
${FLEUR_SRC}/init/gtest.f
${FLEUR_SRC}/init/prp_xcfft_box.f
${FLEUR_SRC}/io/xmlOutput.F90 ${FLEUR_SRC}/io/xmlOutput.F90
${FLEUR_SRC}/global/utility.F90 ${FLEUR_SRC}/global/utility.F90
${FLEUR_SRC}/global/radsra.f ${FLEUR_SRC}/global/radsra.f
...@@ -88,6 +140,7 @@ ${FLEUR_SRC}/global/find_enpara.f90 ...@@ -88,6 +140,7 @@ ${FLEUR_SRC}/global/find_enpara.f90
${FLEUR_SRC}/mpi/mpi_bc_tool.F90 ${FLEUR_SRC}/mpi/mpi_bc_tool.F90
${FLEUR_SRC}/math/d_wigner.F90 ${FLEUR_SRC}/math/d_wigner.F90
${FLEUR_SRC}/io/xsf_io.f90 ${FLEUR_SRC}/io/xsf_io.f90
${FLEUR_SRC}/init/boxdim.f
) )
#Set module directories #Set module directories
......
...@@ -25,7 +25,7 @@ CONTAINS ...@@ -25,7 +25,7 @@ CONTAINS
! (max occurs for close-packed fcc: 12) ! (max occurs for close-packed fcc: 12)
INTEGER lv1(3,neig12),lv2(3,neig12),lv3(3,neig12) INTEGER lv1(3,neig12),lv2(3,neig12),lv3(3,neig12)
REAL, PARAMETER :: eps=1.0e-9 REAL, PARAMETER :: eps=1.0e-7
!---> distances for the lattice vectors !---> distances for the lattice vectors
...@@ -43,6 +43,11 @@ CONTAINS ...@@ -43,6 +43,11 @@ CONTAINS
m2 = nint( dmax * b2 ) m2 = nint( dmax * b2 )
m3 = nint( dmax * b3 ) m3 = nint( dmax * b3 )
!Hmm, do not really understand the code below, but IMHO these are the maximal values of entries in mrot...
m1=1
m2=1
m3=1
!---->loop over all possible lattice vectors to find those with the !---->loop over all possible lattice vectors to find those with the
!---->length, i.e., ones that could be rotations !---->length, i.e., ones that could be rotations
n1 = 1 n1 = 1
......
...@@ -38,6 +38,7 @@ PROGRAM inpgen ...@@ -38,6 +38,7 @@ PROGRAM inpgen
USE m_types_oneD USE m_types_oneD
USE m_types_sliceplot USE m_types_sliceplot
USE m_types_stars USE m_types_stars
use m_read_old_inp
IMPLICIT NONE IMPLICIT NONE
...@@ -75,12 +76,12 @@ PROGRAM inpgen ...@@ -75,12 +76,12 @@ PROGRAM inpgen
CALL judft_error("inp.xml exists and can not be overwritten") CALL judft_error("inp.xml exists and can not be overwritten")
IF (judft_was_argument("-inp")) THEN IF (judft_was_argument("-inp")) THEN
STOP "not yet" call read_old_inp(input,atoms,cell,stars,sym,noco,vacuum,forcetheo,&
!CALL read_old_input() sliceplot,banddos,enpara,xcpot,kpts,hybrid, oneD)
l_fullinput=.TRUE. l_fullinput=.TRUE.
ELSEIF (judft_was_argument("-inp.xml")) THEN ELSEIF (judft_was_argument("-inp.xml")) THEN
call read_old_inp(input,DIMENSION,atoms,sphhar,cell,stars,sym,noco,vacuum,forcetheo,& !not yet
sliceplot,banddos,enpara,xcpot,kpts,hybrid, oneD) call judft_error("reading inp.xml not yet possible")
l_fullinput=.TRUE. l_fullinput=.TRUE.
ELSEIF(judft_was_argument("-f")) THEN ELSEIF(judft_was_argument("-f")) THEN
!read the input !read the input
...@@ -118,10 +119,10 @@ PROGRAM inpgen ...@@ -118,10 +119,10 @@ PROGRAM inpgen
CALL w_inpxml(& CALL w_inpxml(&
atoms,vacuum,input,stars,sliceplot,forcetheo,banddos,& atoms,vacuum,input,stars,sliceplot,forcetheo,banddos,&
cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,& cell,sym,xcpot,noco,oneD,hybrid,kpts,enpara,&
5,l_explicit,l_include,"inp.xml") l_explicit,l_include,"inp.xml")
if (.not.l_include) CALL sym%print_XML(99,"sym.xml") if (.not.l_include(1)) CALL sym%print_XML(99,"sym.xml")
ENDIF ENDIF
if (.not.l_include) CALL kpts%print_XML(99,"kpts.xml") if (.not.l_include(2)) CALL kpts%print_XML(99,"kpts.xml")
! Structure in xsf-format ! Structure in xsf-format
OPEN (55,file="struct.xsf") OPEN (55,file="struct.xsf")
...@@ -131,45 +132,46 @@ PROGRAM inpgen ...@@ -131,45 +132,46 @@ PROGRAM inpgen
CALL juDFT_end("All done") CALL juDFT_end("All done")
contains CONTAINS
subroutine determine_includes(l_include) SUBROUTINE determine_includes(l_include)
logical,intent(out)::l_include(4) !kpts,operations,species,position LOGICAL,INTENT(out)::l_include(4) !kpts,operations,species,position
l_include=[.false.,.false.,.true.,.true.] CHARACTER(len=100)::str=''
LOGICAL ::incl
l_include=[.FALSE.,.FALSE.,.TRUE.,.TRUE.]
IF (judft_was_argument("-inc")) THEN IF (judft_was_argument("-inc")) THEN
str=judft_string_for_argument("-inc") str=judft_string_for_argument("-inc")
do while(len_trim(str)>0) then DO WHILE(LEN_TRIM(str)>0)
if (str(1:1)=='-') then IF (str(1:1)=='-') THEN
incl=.false. incl=.FALSE.
str=str(2:) str=str(2:)
else ELSE
incl=.true. incl=.TRUE.
if (str(1:1)=='+') str=str(2:) IF (str(1:1)=='+') str=str(2:)
endif ENDIF
select case(str(1:1)) SELECT CASE(str(1:1))
case ('k','K') CASE ('k','K')
l_include(1)=incl l_include(1)=incl
case ('o','O') CASE ('o','O')
l_include(2)=incl l_include(2)=incl
case ('s','S') CASE ('s','S')
l_include(3)=incl l_include(3)=incl
case ('p','P') CASE ('p','P')
l_include(4)=incl l_include(4)=incl
case ('a','A') CASE ('a','A')
l_include(:)=incl l_include(:)=incl
end select END SELECT
if (index(str,"'")>0) then IF (INDEX(str,"'")>0) THEN
str=str(index(str,"'")+1:) str=str(INDEX(str,"'")+1:)
else ELSE
str="" str=""
end if END IF
end do END DO
endif ENDIF
IF (LEN_TRIM(str)>1) CALL judft_error("Do not specify k-points in file and on command line") END SUBROUTINE determine_includes
str=judft_string_for_argument("-k")
END IF
END PROGRAM inpgen END PROGRAM inpgen
...@@ -19,7 +19,10 @@ ...@@ -19,7 +19,10 @@
!********************************************************************* !*********************************************************************
USE m_boxdim USE m_boxdim
USE m_ifft, ONLY : ifft235 USE m_ifft, ONLY : ifft235
USE m_types USE m_types_cell
USE m_types_input
USE m_types_noco
USE m_types_oned
IMPLICIT NONE IMPLICIT NONE
REAL,INTENT(IN) :: bkpt(3) REAL,INTENT(IN) :: bkpt(3)
......
...@@ -4,7 +4,7 @@ ...@@ -4,7 +4,7 @@
SUBROUTINE dimen7(& SUBROUTINE dimen7(&
& input,sym,stars,& & input,sym,stars,&
& atoms,sphhar,dimension,vacuum,& & atoms,sphhar,dimension,vacuum,&
& obsolete,kpts,oneD,hybrid,cell) & kpts,oneD,hybrid,cell)
! !
! This program reads the input files of the flapw-programm (inp & kpts) ! This program reads the input files of the flapw-programm (inp & kpts)
...@@ -19,9 +19,25 @@ ...@@ -19,9 +19,25 @@
USE m_constants USE m_constants
USE m_rwinp USE m_rwinp
USE m_inpnoco USE m_inpnoco
USE m_julia ! USE m_julia
USE m_od_kptsgen ! USE m_od_kptsgen
USE m_types USE m_types_input
USE m_types_sym
USE m_types_stars
USE m_types_atoms
USE m_types_sphhar
USE m_types_dimension
USE m_types_vacuum
USE m_types_kpts
USE m_types_oneD
USE m_types_hybrid
USE m_types_cell
USE m_types_noco
USE m_types_banddos
USE m_types_sliceplot
USE m_types_xcpot_inbuild_nofunction
USE m_firstglance USE m_firstglance
USE m_inv3 USE m_inv3
USE m_rwsymfile USE m_rwsymfile
...@@ -40,7 +56,6 @@ ...@@ -40,7 +56,6 @@
TYPE(t_sphhar),INTENT(INOUT) :: sphhar TYPE(t_sphhar),INTENT(INOUT) :: sphhar
TYPE(t_dimension),INTENT(INOUT) :: dimension TYPE(t_dimension),INTENT(INOUT) :: dimension
TYPE(t_vacuum),INTENT(INOUT) :: vacuum TYPE(t_vacuum),INTENT(INOUT) :: vacuum
TYPE(t_obsolete),INTENT(INOUT) :: obsolete
TYPE(t_kpts),INTENT(INOUT) :: kpts TYPE(t_kpts),INTENT(INOUT) :: kpts
TYPE(t_oneD),INTENT(INOUT) :: oneD TYPE(t_oneD),INTENT(INOUT) :: oneD
TYPE(t_hybrid),INTENT(INOUT) :: hybrid TYPE(t_hybrid),INTENT(INOUT) :: hybrid
...@@ -49,7 +64,7 @@ ...@@ -49,7 +64,7 @@
TYPE(t_noco) :: noco TYPE(t_noco) :: noco
TYPE(t_sliceplot) :: sliceplot TYPE(t_sliceplot) :: sliceplot
TYPE(t_banddos) :: banddos TYPE(t_banddos) :: banddos
TYPE(t_xcpot_inbuild) :: xcpot TYPE(t_xcpot_inbuild_nf) :: xcpot
! !
! !
...@@ -77,8 +92,9 @@ ...@@ -77,8 +92,9 @@
! added for HF and hybrid functionals ! added for HF and hybrid functionals
LOGICAL :: l_gamma=.false. LOGICAL :: l_gamma=.false.
character(len=4) :: latnam
EXTERNAL prp_xcfft_box,parawrite EXTERNAL prp_xcfft_box!,parawrite
! .. ! ..
...@@ -113,9 +129,9 @@ ...@@ -113,9 +129,9 @@
!---> read complete input and calculate nvacd,llod,lmaxd,jmtd,neigd and !---> read complete input and calculate nvacd,llod,lmaxd,jmtd,neigd and
! !
CALL rw_inp('r',& CALL rw_inp('r',&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,& & atoms,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,oneD,hybrid,kpts,& & cell,sym,xcpot,noco,oneD,hybrid,kpts,&
& noel,namex,relcor,a1,a2,a3) & noel,namex,relcor,a1,a2,a3,latnam)
!---> pk non-collinear !---> pk non-collinear
!---> read the angle and spin-spiral information from nocoinp !---> read the angle and spin-spiral information from nocoinp
...@@ -211,7 +227,7 @@