Dear Oleg,
I attach a little program for converting the ‘vector’ file to plain
text, maybe this can help. This was just a quick hack (derived from
‘join_vectorfiles’), but it worked for me.
As for reading ‘vector’ in Python, are you using f2py for that? I guess
you could take (the read-in part of) ‘join_vectorfiles’ and wrap that
with f2py …
Elias
!!! wien2wannier/util/vec2ascii.f90
!!!
!!! Translates WIEN2k vector files to plain text. Based on
!!! join_vectorfiles.
!!!
!!! Usage: vec2ascii [-up/-dn] [-c] <case> <numberofparallelfiles>
!!!
!!! Copyright 2013 Elias Assmann
PROGRAM vec2ascii
use util, only: line_count
use structmod, only: struct, struct_read
use const, only: BUFSZ
implicit none
character(50) seedname
integer nkpoints,nfiles
integer iarg,argcount !command line input argument counter
integer jatom,i,j,k,jl,jj,jk
integer lmax,lomax,nloat
integer unitklist,unitkgen,unitstruct,unitvector, unitenergy, unittargetvector,unittargetenergy
character(70) argdummy,startmessage
logical :: usecomplex
INTEGER NE, NV
DOUBLE PRECISION SX, SY, SZ, WEIGHT
CHARACTER(3) IPGR,filenr
CHARACTER(10) KNAME
DOUBLE PRECISION, allocatable :: EIGVAL(:)
DOUBLE PRECISION, allocatable :: E(:,:),ELO(:,:,:)
INTEGER, pointer :: KZZ(:,:)
DOUBLE PRECISION, allocatable :: Z(:,:)
DOUBLE COMPLEX, allocatable :: ZC(:,:)
type(struct) stru
character(bufsz) :: vectorfileend, targetvectorfileend
character(bufsz) :: energyfileend, targetenergyfileend
character(bufsz) :: suf
DOUBLE PRECISION eorb_ind
!default fileending: non spin-polarized
targetvectorfileend = ".vector_ascii"
vectorfileend = ".vector"
energyfileend = ".energy"
targetenergyfileend = ".energy_ascii"
startmessage = "++ join vector files of standard input ++"
unitkgen = 1
unitvector = 2
unitenergy = 3
unittargetvector = 4
unittargetenergy = 5
unitklist = 11
!parameters
LMAX = 13
LOMAX = 3
nloat = 3
!command line argument read-in
iarg=command_argument_count()
argcount = 1
usecomplex = .false.
if ((iarg.ge.1)) then
do j=1,iarg
call get_command_argument(j,argdummy)
if (argdummy(1:1).eq.'-') then
if ((argdummy(2:3).eq.'up').or.(argdummy(2:3).eq.'dn')) then
!for spin-polarized calc. the fileendings have additional up/dn
vectorfileend = ".vector"//argdummy(2:3)
energyfileend = ".energy"//argdummy(2:3)
startmessage = "++ join vector files of spin-polarized input files:"//argdummy(2:3)//" ++"
elseif ((argdummy(2:5).eq.'soup').or.(argdummy(2:5).eq.'sodn')) then
vectorfileend = ".vectorso"//argdummy(4:5)
energyfileend = ".energyso"//argdummy(4:5)
usecomplex = .true.
startmessage = "++ ascii'ize vector files of spin-polarized spin-orbit input files:"//argdummy(4:5)//" ++"
elseif (argdummy(2:2).eq.'c') then
usecomplex = .true.
elseif (argdummy(2:2).eq.'h') then
write(*,*) 'joins multiple WIEN2K vector files to one for further processing'
write(*,*) 'Usage: vec2ascii [-up/-dn/-soup/-sodn/-c] case numberofparallelfiles'
stop
else
write(*,*) 'Unknown option'
write(*,*) 'Usage: vec2ascii [-up/-dn/-soup/-sodn/-c] case numberofparallelfiles'
stop
endif
else
if (argcount.eq.1) then
read(argdummy,*)seedname
argcount = argcount + 1
else
read(argdummy,*)nfiles
endif
endif
enddo
else
write(*,*) 'Usage: vec2ascii [-up/-dn/-soup/-sodn/-c] case numberofparallelfiles'
stop
endif
write(*,*)"case is:", seedname
write(*,*)startmessage
open(unit=unitklist,file=trim(seedname)//'.klist',status='old')
open(unit=unitstruct,file=trim(seedname)//'.struct',status='old')
call struct_read(unitstruct, stru)
nkpoints = line_count(unitklist) -2 !take care
write(*,*)"#kpoints",nkpoints
close(unitstruct)
close(unitklist)
allocate( E(LMAX,stru%nat) )
allocate( ELO(0:LOMAX,nloat,stru%nat) )
open(unit=unittargetvector,file=trim(seedname)//trim(targetvectorfileend), &
& status='unknown',form='formatted')
open(unit=unittargetenergy,file=trim(seedname)//trim(targetenergyfileend), &
& status='unknown',form='formatted')
do j=1,nfiles
if (nfiles == 1) then
suf = ""
else
write(filenr,"(I3)")j
suf = "_"//trim(adjustl(filenr))
end if
open(unit=unitvector, &
file=trim(seedname)//trim(vectorfileend)//suf, &
status='old',form='unformatted')
open(unit=unitenergy, &
file=trim(seedname)//trim(energyfileend)//suf, &
status='old',form='formatted')
do jatom= 1,stru%nat
read(unitvector) (E(jl,jatom),jl=1,LMAX)
read(unitvector) ((ELO(jl,k,jatom),jl=0,LOMAX),k=1,nloat)
read(unitenergy,'(100(f9.5))') (E(jl,jatom),jl=1,LMAX),eorb_ind
read(unitenergy,'(100(f9.5))') ((ELO(jl,k,jatom),jl=0,LOMAX),k=1,nloat)
if (j.eq.1) then
write(unittargetvector,*) (E(jl,jatom),jl=1,LMAX)
write(unittargetvector,*) ((ELO(jl,k,jatom),jl=0,LOMAX),k=1,nloat)
write(unittargetenergy,'(100(f9.5))') (E(jl,jatom),jl=1,LMAX),eorb_ind
write(unittargetenergy,'(100(f9.5))') ((ELO(jl,k,jatom),jl=0,LOMAX),k=1,nloat)
endif
enddo
do jk=1,nkpoints
read(unitvector,end=888,err=888) SX, SY, SZ, KNAME, NV, NE, WEIGHT!, IPGR
allocate( KZZ(3,NV) )
read(unitenergy,'(3e19.12,a10,2i6,f5.1,a3)') SX, SY, SZ, KNAME, NV, NE, WEIGHT, IPGR
read(unitvector) (KZZ(1,I),KZZ(2,I),KZZ(3,I),I=1,NV)
write(unittargetvector,*) SX, SY, SZ, KNAME, NV, NE, WEIGHT!, IPGR
write(unittargetenergy,'(3e19.12,a10,2i6,f5.1,a3)') &
& SX, SY, SZ, KNAME, NV, NE, WEIGHT, IPGR
write(unittargetvector,*) (KZZ(1,I),KZZ(2,I),KZZ(3,I),I=1,NV)
allocate(Z(NV,NE),ZC(NV,NE))
allocate(EIGVAL(NE))
do jj = 1, NE
read(unitvector) I, EIGVAL(I)
write(unittargetvector,*) I,EIGVAL(I)
read(unitenergy,*) I, EIGVAL(I)
write(unittargetenergy,*) I,EIGVAL(I)
if (usecomplex) then
read(unitvector) (ZC(jl,I),jl=1,NV)
write(unittargetvector,*) (ZC(jl,I),jl=1,NV)
else
read(unitvector) (Z(jl,I),jl=1,NV)
write(unittargetvector,*) (Z(jl,I),jl=1,NV)
endif
enddo
deallocate(Z,ZC,EIGVAL,KZZ)
888 continue
enddo
close(unitvector)
close(unitenergy)
print*, 'reading energy/vector file',j,' done'
enddo
close(unittargetvector)
close(unittargetenergy)
write(*,*)"++ joining vector files(+energy files) complete ++"
END PROGRAM vec2ascii
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