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get_param_siesta.f90
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get_param_siesta.f90
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subroutine get_param_siesta(Err)
use param
use atoms
use code
use kpoints
implicit none
character Line*200
integer LinEnd(100),LinPos(100)
integer iErr,nk,nb,isp,j,j1,i,nspin,NumLin,ii,ispin1,NKPTS1,nk1
real*8 DIR(3,3),a,b,c
real*8, parameter :: au_A=1.889725989,tiny=0.001
real*8, dimension(:,:,:), allocatable :: E
logical Err,alloc,know_grid,bandsf
!
Err=.false.
alloc=.false.
!.................. which siesta job name
write(*,'(/a/)') '... Reading from SIESTA input files (fdf-files)...'
write(*,'(/a)')'***** fdf-files in the current directory: *****'
call system('ls *fdf* ')
write(*,'(a)') '***********************************************'
write(*,'(a)') '******** Give the full file name! *********'
write(*,'(a/)')'***********************************************'
read(*,'(a)') seedfdf
write(*,'(/a/)') '... Reading from '//trim(seedfdf)//' ...'
open(14,file=trim(seedfdf),form='formatted',status='old',err=29)
!_______ system label
call find_string('SystemLabel',11,line,14,.false.,iErr)
if(iErr.eq.1) then
write(*,*)'WARNING! System label NOT found => specify manually:'
write(*,*)'Specify SYSTEM LABEL (char*20) for your SIESTA run:'
write(*,'(/a)')'*** e.g. XV-files in the current directory: **'
call system('ls *.XV ')
write(*,'(a)') '**********************************************'
write(*,'(a)') '* Extention .XV should NOT be specified! *'
write(*,'(a/)')'**********************************************'
read(*,'(a)') seed
else
do i=1,100
seed(i:i)=' '
end do
call CutStr(Line,NumLin,LinPos,LinEnd,0,0,iErr)
read(line(LinPos(2):LinEnd(2)),'(a)') seed
end if
write(*,'(a)') '... SIESTA job seed found is '//trim(seed)
!
!========================================================================
! (a) read number of atoms NIONS
! (b) number of species NSPEC
! (c) grid NGX, NGY, NGZ
! (d) k points number NKPTS
!========================================================================
!
![1-2]............... using fdf file: NIONS, NSPEC, k points and spin
!
ii=0
!________ number of species
rewind(14)
write(*,'(/a)')'[1] checking number of species ...'
call find_string('NumberOfSpecies',15,line,14,.false.,iErr)
if(iErr.eq.1) then
write(*,'(a)')' ERROR: string "NumberOfSpecies" not found! Exiting ...'
go to 29
end if
call CutStr(Line,NumLin,LinPos,LinEnd,0,0,iErr)
read(Line(LinPos(2):LinEnd(2)),*) NSPEC
write(*,'(a,i1)') ' ===> SIESTA: found NSPEC =', NSPEC
!_________ number of atoms
rewind(14)
write(*,'(/a)')'[2] checking number of ions ...'
call find_string('NumberOfAtoms',13,line,14,.false.,iErr)
if(iErr.eq.1) then
write(*,'(a)')' ERROR: string "NumberOfAtoms" not found! Exiting ...'
go to 29
end if
call CutStr(Line,NumLin,LinPos,LinEnd,0,0,iErr)
read(Line(LinPos(2):LinEnd(2)),*) NIONS
write(*,'(a,i5)')' ===> SIESTA: found NIONS = ',NIONS
!_________ spin
rewind(14)
ISPIN=1
write(*,'(/a)')'[3] checking spin polarisation ...'
call find_string('SpinPolarized',13,line,14,.false.,iErr)
if(iErr.eq.1) then
write(*,'(a)')' WARNING: string "SpinPolarized" not found!'
write(*,'(a)')' Assuming there is none ...'
go to 21
end if
if(index(line,'true').ne.0 .or. index(line,'TRUE').ne.0 .or. &
index(line,'True').ne.0 ) ISPIN=2
21 write(*,'(a,i5)') ' ===> SIESTA: found ISPIN = ',ISPIN
!_________ k points
rewind (14)
write(*,'(/a)')'[4] checking k-points ...'
NKPTS=1
call find_string('BandPoints',10,line,14,.false.,iErr)
if(iErr.eq.1) then
write(*,'(a)')' WARNING: string "BandPoints" not found!'
write(*,'(a)')' ===> METHOD of TETRAHEDRA for DOS is NOT available! <==='
go to 23
end if
22 read(14,'(a)',end=29) line
if(index(line,'endblock').eq.0) then
ii=ii+1
go to 22
end if
close (14)
NKPTS=ii
if(NKPTS.eq.0) NKPTS=1
23 write(*,'(a,i5)')' ===> SIESTA: setting NKPTS = ',NKPTS
write(*,*) 'O.K.! This '//trim(seedfdf)//' is fine! Let us proceed!'
!
![3]............... using bands file (for NBANDS and energies)
!
NBANDS=1
write(*,'(a)')'[5] checking electronic bands ...'
write(*,'(/a/)') '... Reading from '//trim(seed)//'.bands ...'
open(14,file=trim(seed)//'.bands',form='formatted',status='old',err=37)
read(14,*,err=37) a,b,c, NBANDS,ispin1,NKPTS1
if(ispin1.ne.ISPIN) then
write(*,'(a)')'FATAL! '//trim(seed)//'.bands and '//&
trim(seed)//'.fdf are inconsistent in spin'
go to 37
end if
if(NKPTS1.ne.NKPTS) then
write(*,'(a)')'FATAL! '//trim(seed)//'.bands and '//&
trim(seed)//'.fdf are inconsistent in NKPTS'
go to 37
end if
!_________________ reading energies
write(*,'(a,i5)')' ===> SIESTA: setting NBANDS = ',NBANDS
allocate(E(NKPTS,NBANDS,ISPIN)) ; alloc=.true.
do nk=1,NKPTS
read(14,*,err=37) a,b,c,((E(nk,nb,isp),nb=1,NBANDS),isp=1,ISPIN)
end do
close (14)
write(*,'(4x,a)')'KS eigenvalues read in successfully!'
!____________________write energies into band.out files
do isp=1,ISPIN
if(isp.eq.1) then
if(ISPIN.eq.1) then
open(3,file='band.out',form='formatted')
write(*,'(a)')' ===> Producing file <band.out> ...'
else
open(3,file='band.out.1',form='formatted')
write(*,'(a)')'===> Producing file <band.out.1> ...'
end if
else
open(3,file='band.out.2',form='formatted')
write(*,'(a)')' ===> Producing file <band.out.2> ...'
end if
do nk=1,NKPTS
do j=1,NBANDS,5
j1=j+4
if(j1.gt.NBANDS) j1=NBANDS
write(3,'(i3,3x,5(1x,f10.5))') nk,(E(nk,nb,isp),nb=j,j1)
end do
end do
close (3)
end do
write(*,'(a)')' ===> Done band.out[1,2] ! <=== '
yesen=.true.
go to 38
!
37 write(*,'(4x,a)')'WARNING! Bad or absent SIESTA '//trim(seed)//'.bands file!'
write(*,'(a)')' ===> DOS option will not be available! <==='
38 if(alloc) deallocate(E)
!
!___________ getting the grid for the electron/spin density
!
know_grid=.false.
!__________________ RHO: try formatted first
write(*,'(/a)')'[6] checking electronic grid ...'
write(*,'(4x,a)')'... Trying FORMATTED density ...'
open(19,file=trim(seed)//'.RHO',status='old',form='formatted',err=10)
write(*,'(4x,a)')'... Opened as FORMATTED'
read(19,*,err=10,end=10) ((DIR(i,j),j=1,3),i=1,3)
write(*,'(4x,a)')'... reading ngx ...'
read(19,*,err=10,end=10) NGX,NGY,NGZ,nspin
rho_form=.true.
write(*,'(4x,a)') 'YES! Found FORMATTED density file '//trim(seed)//'.RHO'
go to 20
!__________________ RHO: try unformatted then
10 close (19)
write(*,'(4x,a)')'... Trying UNFORMATTED density ..'
open(19,file=trim(seed)//'.RHO',status='old',form='unformatted',err=50)
write(*,'(4x,a)')'... Opened as UNFORMATTED'
write(*,'(4x,a)')'... reading lattice vectors ...'
read(19,err=50,end=50) ((DIR(i,j),j=1,3),i=1,3)
write(*,'(4x,a)')'... reading ngx, ngy, ngz ...'
read(19,err=50,end=50) NGX,NGY,NGZ,nspin
write(*,'(4x,a)')'YES! Found UNFORMATTED density file '//trim(seed)//'.RHO'
rho_form=.false.
!__________________________________ proceed from here
20 write(*,'(3(a,i5))') ' ===> SIESTA: found NGX=',NGX,',NGY=',NGY,',NGZ=',NGZ
if(nspin.eq.1) then
write(*,'(4x,a)')' ===> SIESTA: file '//trim(seed)// &
'.RHO does not contain SPIN density'
else if(nspin.eq.2) then
write(*,'(4x,a)')' ===> SIESTA: file '//trim(seed)// &
'.RHO does contain SPIN density'
else
go to 50
end if
close (19)
know_grid=.true.
go to 51
!__________________ OUT: if attempt with RHO was unsuccessful, try the main output
50 write(*,'(4x,a)')'WARNING! File '//trim(seed)//'.RHO not found/bad!'
write(*,'(/4x,a)')'... Trying main SIESTA output then ...'
51 write(*,'(4x,a)')'Name of the on-screen SIESTA output file (char*100):'
write(*,'(a)') '**********************************************'
write(*,'(a)') '******** Give the full file name! *********'
write(*,'(a/)')'**********************************************'
read(*,'(a)') nameout
open(19,file=trim(nameout),status='old',form='formatted',err=100)
if(.not.know_grid) then
!_____________________________ read out spin
call find_string('Number of spin components',25,line,19,.false.,iErr)
if(iErr.eq.1) go to 100
call CutStr(Line,NumLin,LinPos,LinEnd,0,0,iErr)
if(iErr.ne.0) go to 100
read(Line(LinPos(7):LinEnd(7)),*) nspin
write(*,'(a,i1)') ' ===> SIESTA: found nspin =', nspin
!_____________________________ read out grid
call find_string('InitMesh: MESH',14,line,19,.false.,iErr)
if(iErr.eq.1) go to 100
call CutStr(Line,NumLin,LinPos,LinEnd,0,0,iErr)
if(iErr.ne.0) go to 100
read(Line(LinPos(4):LinEnd(4)),*) NGX
read(Line(LinPos(6):LinEnd(6)),*) NGY
read(Line(LinPos(8):LinEnd(8)),*) NGZ
write(*,'(3(a,i5))') ' ===> SIESTA: found NGX=',NGX,',NGY=',NGY,',NGZ=',NGZ
end if
close (19)
return
!
!......... errors
19 write(*,*)'FATAL! Bad or absent SIESTA '//trim(seed)//'.XV file!'
go to 200
29 write(*,*)'FATAL! Bad or absent SIESTA '//trim(seedfdf)//' file!'
go to 200
100 write(*,*)'FATAL! File '//trim(nameout)//' not found or bad!'
200 Err=.true.
end subroutine get_param_siesta