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subroutine recoor(overflow, cell, alat, xa, isa, xmass, na)
c *******************************************************************
c Reads atomic coordinates and format in which they are given, to be
c transformed into Bohr cartesian for internal handling.
c It also shifts them all according to AtomicCoordinatesOrigin.
c
c Written by E. Artacho, December 1997, on the original piece of the
c redata subroutine written by P. Ordejon in December 1996.
c ********* INPUT ***************************************************
c logical overflow : true if some dimension is too small
c integer na : number of atoms
c double precision cell(3,3): Lattice (supercell) vectors
c double precision alat : Lattice constant (in Bohr)
c ********* OUTPUT **************************************************
c double precision xa(3,na) : atomic coordinates in Bohr cartesian
c integer isa(na) : atomic species of different atoms
c integer xmass(na) : atomic masses of different atoms
c *******************************************************************
implicit none
logical overflow
integer na
integer isa(na)
double precision xa(3,na), cell(3,3), alat, xmass(na)
c Internal variables and arrays
character acf*22, acf_defect*22
logical leqi
integer iscale, ia, i, ix, iunit
double precision origin(3), xac(3)
c enable FDF input/output
include 'fdf/fdfdefs.h'
data origin /3*0.d0/
C format of atomic coordinates
acf_defect = 'NotScaledCartesianBohr'
acf = fdf_string('AtomicCoordinatesFormat',acf_defect)
if (leqi(acf,'NotScaledCartesianBohr')) then
iscale = 0
write(6,'(a,a)')
. 'recoor: Atomic-coordinates input format = ',
. 'Cartesian coordinates'
write(6,'(a,a)')
. 'recoor: ',
. '(in Bohr units)'
else if (leqi(acf,'NotScaledCartesianAng')) then
iscale = 1
write(6,'(a,a)')
. 'recoor: Atomic-coordinates input format = ',
. 'Cartesian coordinates'
write(6,'(a,a)')
. 'recoor: ',
. '(in Angstroms)'
else if (leqi(acf,'ScaledCartesian')) then
if (alat.eq.0.d0) then
write(6,"(/,2a)") 'recoor: ERROR: Explicit lattice ',
. 'constant is needed for ScaledCartesian format'
stop 'recoor: ERROR: Explicit lattice constant needed'
endif
iscale = 2
write(6,'(a,a)')
. 'recoor: Atomic-coordinates input format = ',
. 'Cartesian coordinates'
write(6,'(a,a)')
. 'recoor: ',
. '(in units of alat)'
else if (leqi(acf,'ScaledByLatticeVectors') .or.
. leqi(acf,'Fractional') ) then
if (alat.eq.0.d0) then
write(6,"(/,2a)") 'recoor: ERROR: Explicit lattice ',
. 'constant is needed for Fractional format'
stop 'recoor: ERROR: Explicit lattice constant needed'
endif
iscale = 3
write(6,'(a,a)')
. 'recoor: Atomic-coordinates input format = ',
. 'Ref. to lattice vectors'
else
write(6,"(/,'recoor: ',72(1h*))")
write(6,"('recoor: INPUT ERROR')")
write(6,'(a)') 'recoor: '
write(6,'(2a)') 'recoor: You must use one of the following',
. ' coordinate scaling options:'
write(6,'(a)') 'recoor: - NotScaledCartesianBohr '
write(6,'(a)') 'recoor: - NotScaledCartesianAng '
write(6,'(a)') 'recoor: - ScaledCartesian '
write(6,'(2a)') 'recoor: - ScaledByLatticeVectors ',
. '(or Fractional)'
write(6,"('recoor: ',72(1h*))")
stop 'recoor: ERROR: Wrong atomic-coordinate input format'
endif
c read atomic coordinates and species
if (.not. overflow) then
if ( fdf_block('AtomicCoordinatesAndAtomicSpecies',iunit) )
. then
do ia = 1,na
read(iunit,*) (xa(i,ia), i=1,3), isa(ia), xmass(ia)
enddo
else
write(6,"(/,'recoor: ',72(1h*))")
write(6,"('recoor: INPUT ERROR')")
write(6,'(a)')
. 'recoor: You must specify the atomic coordinates'
write(6,"('recoor: ',72(1h*))")
stop 'recoor: ERROR: Atomic coordinates missing'
endif
if ( fdf_block('AtomicCoordinatesOrigin',iunit) ) then
read(iunit,*) (origin(i),i=1,3)
do ia = 1,na
do i = 1,3
xa(i,ia) = xa(i,ia) + origin(i)
enddo
enddo
endif
c Scale atomic coordinates
c Coord. option = 0 => Do nothing
c Coord. option = 1 => Multiply by 1./0.529177 (Ang --> Bohr)
c Coord. option = 2 => Multiply by lattice constant
c Coord. option = 3 => Multiply by lattice vectors
if (iscale .eq. 1) then
do ia = 1,na
do ix = 1,3
xa(ix,ia) = 1.d0 / 0.529177d0 * xa(ix,ia)
enddo
enddo
elseif (iscale .eq. 2) then
do ia = 1,na
do ix = 1,3
xa(ix,ia) = alat * xa(ix,ia)
enddo
enddo
elseif (iscale .eq. 3) then
do ia = 1,na
do ix = 1,3
xac(ix) = xa(ix,ia)
enddo
do ix = 1,3
xa(ix,ia) = cell(ix,1) * xac(1) +
. cell(ix,2) * xac(2) +
. cell(ix,3) * xac(3)
enddo
enddo
endif
write(6,'(a)') 'recoor: Atomic coordinates (Bohr) and species'
do ia = 1,na
write(6,"('recoor: ',i4,2x,3f10.5,i3)")
. ia,(xa(ix,ia),ix=1,3),isa(ia)
enddo
endif
return
end
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