SUBROUTINE READIMPATOMS12(
> ALATC,LCARTESIAN,
< NUMIMP,RIMPURITY,NKILLATOM,RKILL,DXIMP,DYIMP,DZIMP,
< RMTIMP,WEIGHT,ZIMP,LCARTESIMP)
!
! Read in atomic positions for preparation for the impurity program
! from the "inputcard", if option IMPURITY is used.
! Contents should look like this:
!
! IMPINFO (keyword)
! N (=Number of sites to read in (at correct positions))
! 1 x(1) y(1) z(1) rmtcore(1) weight(1) Z(1) ! Large Z means atomic number
! 2 x(2) y(2) z(2) rmtcore(2) weight(2) Z(2)
! 3 x(3) y(3) z(3) rmtcore(3) weight(3) Z(3)
! .............
! N Z(N) x(N) y(N) z(N) killatom(N) weight(N)
! M (= Number of unshifted positions among the above positions )
! index(1) xold(1) yold(1) zold(1)
! .............
! index(N) xold(N) yold(N) zold(N)
! K (= Number of positions to be killed)
! xkill(1) ykill(1) zkill(1)
! .......................
! xkill(N) ykill(N) zkill(N)
!
! (Put M=0 if there are no atoms to be shifted,
! K=0 if there are no atoms to be killed.)
!
! The index(i) shows which atom among the initial read-in atoms
! is to be shifted to new position (xnew,ynew,znew).
!
! The index named killatom(i) is >0 if the corresponding host-atom
! should be excluded in the impurity calculation. Such atoms are
! excluded from the atom clusters for the Voronoi cells.
!
implicit none
c#@# KKRtags: VORONOI input-output KKRimp
INCLUDE 'inc.geometry'
! Input:
REAL*8 ALATC ! Lattice parameter
LOGICAL LCARTESIAN
! Output:
INTEGER NUMIMP,NKILLATOM ! Number of impurity atoms to keep and killed atoms
REAL*8 RIMPURITY(3,NIMPD), RKILL(3,NIMPD) ! Corresponding coordinates
REAL*8 DXIMP(NIMPD),DYIMP(NIMPD),DZIMP(NIMPD) ! Shift of atom to new position
REAL*8 WEIGHT(NIMPD) ! Weight for the Voronoi construction
REAL*8 ZIMP(NIMPD) ! Impurity atomic number
REAL*8 RMTIMP(NIMPD)
LOGICAL LCARTESIMP ! Imp. potitions in cartesian (true) or internal (false) coords.
! Local:
REAL*8 R0(3,NIMPD),R1(3,NIMPD),ZREAD(NIMPD)
REAL*8 RMTREAD(NIMPD),WREAD(NIMPD)
INTEGER KILLATOM(NIMPD) ! (0/1) Host atoms to be removed in impurity calculation
INTEGER INDEX,IREAD,NREAD1,NREAD2,IAT,IX,ILINE,IER
LOGICAL LSHIFT
CHARACTER*256 UIO
! Array R0 containd coordinates of unshifted positions,
! array R1 containd coordinates of shifted positions,
! DX,DY,DZ are the shifting vectors R1-R0.
WRITE(*,*) 'Entering READIMPATOMS12'
LCARTESIMP = LCARTESIAN
CALL IoInput('CARTESIMP ',UIO,1,7,IER)
IF (IER.EQ.0) READ (UNIT=UIO,FMT=*) LCARTESIMP
WRITE(*,*) 'readimpatoms: CARTESIMP=',LCARTESIMP
ILINE = 1
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ (UNIT=UIO,FMT=*) NUMIMP
IF (NUMIMP.GT.NIMPD) STOP 'READIMPATOMS12: NUMIMP.GT.NIMPD'
WRITE(6,*) 'Reading impurity atoms from inputcard'
WRITE(6,*)
& 'INDEX X Y Z RMT WEIGHT Z'
! Read in impurity-atom positions from file. Weight should be wished MT radius
DO IAT = 1,NUMIMP
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ(UNIT=UIO,FMT=*) INDEX,(RIMPURITY(IX,IAT),IX=1,3),
& RMTIMP(IAT),WEIGHT(IAT),ZIMP(IAT)
WRITE(6,1015) INDEX,(RIMPURITY(IX,IAT),IX=1,3),
& RMTIMP(IAT),WEIGHT(IAT),ZIMP(IAT)
END DO
! Read in unshifted positions of only the atoms that are to be shifted.
! Mapping to previous positions is made by index.
R0(:,:) = RIMPURITY(:,:)
WRITE(6,*) 'Unshifted positions:'
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ(UNIT=UIO,FMT=*) NREAD2
IF (NREAD2.GT.NUMIMP) STOP 'READIMPATOMS12: NREAD2.GT.NUMIMP'
DO IREAD = 1,NREAD2
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ(UNIT=UIO,FMT=*) INDEX,(R0(IX,INDEX),IX=1,3)
WRITE(6,1010) INDEX,(R0(IX,INDEX),IX=1,3)
END DO
! Read in killed positions
WRITE(6,*) 'Killed positions:'
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ(UNIT=UIO,FMT=*) NKILLATOM
IF (NKILLATOM.GT.NIMPD) STOP 'READIMPATOMS12: NKILLATOM.GT.NIMPD'
DO IREAD = 1,NKILLATOM
CALL IoInput('IMPINFO ',UIO,ILINE,7,IER)
ILINE = ILINE + 1
READ (UNIT=UIO,FMT=*)
& RKILL(1,IREAD),RKILL(2,IREAD),RKILL(3,IREAD)
WRITE(6,1010) IREAD,(R0(IX,INDEX),IX=1,3)
ENDDO
! Re-define impurity weights: should become square of wished MT radius
! in units of latt. constant. If the command <MTWAU> was given in the
! inputcard, then it is assumed that the host atom weights are in
! atomic units, and the same is true for the impurity weights.
CALL IoInput('<MTWAU> ',UIO,1,7,IER)
IF (IER.EQ.0) WEIGHT(1:NUMIMP) = WEIGHT(1:NUMIMP)/ALATC
WEIGHT(1:NUMIMP) = WEIGHT(1:NUMIMP)**2
! The Voronoi cell will be centered at R0, but the shape
! will be expanded around RIMPURITY = R0 + DX,Y,Z.
WRITE(6,*) 'Impurity atoms read in from inputcard'
! Now put unshifted positions are in array RIMPURITY, extra shift in
! arrays DXIMP,DYIMP,DZIMP
DXIMP(1:NUMIMP) = RIMPURITY(1,1:NUMIMP) - R0(1,1:NUMIMP)
DYIMP(1:NUMIMP) = RIMPURITY(2,1:NUMIMP) - R0(2,1:NUMIMP)
DZIMP(1:NUMIMP) = RIMPURITY(3,1:NUMIMP) - R0(3,1:NUMIMP)
RIMPURITY(:,:) = R0(:,:)
WRITE(*,*) 'READIMPATOMS12:'
WRITE(*,*) 'Found ',NUMIMP,' impurities and ',NKILLATOM,
& ' sites to be killed.'
WRITE(*,*) 'Unshifted impurity positions and extra shift:'
DO IAT = 1,NUMIMP
WRITE(*,1015) IAT,(RIMPURITY(IX,IAT),IX=1,3),
& DXIMP(IAT),DYIMP(IAT),DZIMP(IAT)
ENDDO
IF (NKILLATOM.GT.0) WRITE(*,*) 'Killed-atom positions:'
DO IAT = 1,NKILLATOM
WRITE(*,1015) IAT,(RKILL(IX,IAT),IX=1,3)
ENDDO
WRITE(*,*) 'Exiting READIMPATOMS12'
1000 FORMAT(A93)
1005 FORMAT(A66)
1010 FORMAT(I5,3F12.8)
1015 FORMAT(I5,6F12.8)
END
