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DDfield.f90
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PROGRAM DDFIELD
! --------------------------------- v6 ----------------------------
USE DDPRECISION,ONLY : WP
IMPLICIT NONE
CHARACTER :: CFLPOL*80
INTEGER*2,ALLOCATABLE :: ICOMP(:,:)
INTEGER :: &
IANISO,JA,JAT,JD,JPT,JPY,JPYM,JPZ,JPZM, &
JX,JXMAX,JXMIN,JY,JYMAX,JYMIN,JZ,JZMAX,JZMIN, &
MXNAT,MODE,NAB,NAT0,NPT,NTHREADS,NX,NY,NZ
INTEGER,ALLOCATABLE :: IXYZ0(:,:)
REAL(WP) :: &
AKD2,GAMMA,GAMMAKD4,CWORD,DSTORAGE,DXPHYS, &
FAC,KD,KDR,MB, &
PHASYZ,PHASY,PHASY1,PHASZ1,PI,PYD,PYDDX,PZD,PZDDX, &
R,R2,R4,RANGE,RANGE2,RJPY,RWORD,STORAGE,STORAGE0, &
WAVE,X0,X2,X2Y2,XA,XB,XMAX,XMAXPHYS,XMIN,XMINPHYS, &
Y0,YA,YB,YMAX,YMAXPHYS,YMIN,YMINPHYS, &
Z0,ZA,ZB,ZMAX,ZMAXPHYS,ZMIN,ZMINPHYS
REAL(WP) :: &
AKD(3), &
DR(3), &
DX(3), &
RHAT(3), &
X(3), &
XX0(3)
REAL(WP),ALLOCATABLE :: &
BETADF(:), &
PHIDF(:), &
THETADF(:)
COMPLEX(WP) :: CXFAC,CXFACB,CXFACR,CXI,CXPDOT,CXTRM
COMPLEX(WP) :: &
CXB(3), &
CXB0(3), &
CXE(3), &
CXE0(3), &
CXP(3)
COMPLEX(WP),ALLOCATABLE :: &
CXADIA(:,:), &
CXAOFF(:,:), &
CXPOL(:,:), &
DCXB(:,:), &
DCXE(:,:)
INTEGER OMP_GET_NUM_THREADS
DATA CXI/(0._WP,1._WP)/
!=======================================================================
! DDField
!
! Program DDfield takes the target polarization array output by DDSCAT,
! and calculates the electric field at arbitrary locations inside or
! outside the target.
!
! Input: file DDfield.in with list of coordinates, given as
! x/dx(1), y/dx(2), z/dx(3)
!
! where dx(j)=lattice spacing in direction j
! with dx(1)*dx(2)*dx(3)=d**3
!
! Method: the electromagnetic field is calculated to be the sum of
! the incident EM field plus the EM field generated by each
! dipole, and each replica dipole, with inclusion of all
! retardation effects.
! The EM field produced by each dipole is calculated exactly
! EXCEPT for the contribution of any dipole less than 1
! lattice spacing d away [there can be as many as 8 such
! dipoles].
! In case of dipoles at distance < d, the electric and
! magnetic field contributions are suppressed by a factor
! (r/d)^4
! With this factor, it is found that E field remains quite
! uniform within a uniformly polarized target, and the
! field as one approaches each dipole site is then calculated
! correctly as the field due to all other dipoles.
!
! Note: present method is adapted to compute the EM field
! within and just outside the target. If at large distances
! from the target, exp(-(gamma*k*r)^4) suppression factor
! for replica dipole contribution needs to be modified so as
! to be small over the Fresnel zone. This can be done by
! suitable reduction in gamma.
! history:
! 06.09.14 (BTD) first written
! 06.09.21 (BTD) generalized to treat periodic targets
! 06.09.22 (BTD) now write out PYD,PZD to output files
! 06.10.25 (BTD) modified DDfield to use same cutoff factor
! exp(-beta*(k*r)^4) as used by ESELF
! 07.01.21 (BTD) added output to screen giving JXMIN,JXMAX,JYMIN,JYMAX,
! JZMIN,JZMAX
! 07.01.26 (BTD) cosmetic changes to output
! added comments
! 07.06.21 (BTD) modify to use pol output from DDSCAT v7.0.2
! with XX0(1-3)=location in TF of lattice site (0,0,0)
! 08.01.17 (BTD) * added IANISO to argument list of READPOL
! * added ICOMP,BETADF,THETADF,PHIDF to READPOL argument list
! * add MODE to argument list of READPOL
! * modified to first call READPOL with MODE=0 to determine
! size of stored file; then allocate necessary memory;
! then call READPOL with MODE=1 to read stored
! polarization data.
! * modified to write out useful information concerning
! target geometry
! 08.03.23 (BTD) * changed from exp(-beta*(kr)^4) to
! exp(-(alpha*kr)^4)
! read alpha from ddfield.in
! 08.04.20 (BTD) * changed notation: ALPHA -> GAMMA
! * correction: had been mistakenly calculating suppression
! factor as exp[-(gamma^2*(kr)^4)]
! correct this to exp[-(gamma*kr)^4]
! 08.05.21 (BTD) v7.0.6
! * corrected typo:
! PHASZ1=AKD(3)*PYDDX -> PHASZ1=AKD(3)*PZDDX
! 08.08.24 (BTD) v7.0.7 release
! v3
! * added openmp directives for parallelization
! * to support openmp, changed DCXB(JD) -> DCXB(JD,JA)
! * to optimize memory access, changed
! DCXE(JA,JD) -> DCXE(JD,JA)
! * added xmin,xmax,ymin,ymax,zmin,zmax to output field
! ddfield.E and ddfield.B
! 08.08.26 (BTD) * moved DX(1) into parallel region so that each thread
! will know DX(1)
! 08.08.27 (BTD) * changed power-law from (r/d)^{4.5} to (r/d)^4
! in factor suppressing contribution of dipoles within
! distance d. This choice was based on comparison of
! field along track1 and track2 for an infinite slab
! with m=1.5+0.02i, h/lambda=0.2, illuminated by light
! with incidence angle theta_i=40deg (this is the case
! used as illustration in Draine & Flatau 2008)
! 08.08.29 (BTD) * added xmin/d, ... zmax/d and dphys to output
! 08.11.05 (BTD) * added missing "THEN" to statement
! IF(NPT.EQ.1)THEN
! error reported by Gouraya Gourmi-Said
! (Laboratorie de Physique du Solide,
! Facultés Universitaires Notre-Dame de la Paix,
! Namur, Belgium)
! 09.04.10 (BTD) v5
! * modified to keep spaces between output columns of
! ddfield.E and ddfield.B even when one of the dipole
! locations/d is smaller than -100, or one of the
! E or B components is smaller than -10.
! 09.07.08 (BTD) v5
! * corrected typo reported by Shuzhou Li in evaluation
! of XMIN and XMINPHYS (output describing spatial
! extent of target)
! 10.02.04 (BTD) v6
! * changed form of input file ddfield.in to allow
! user to simply specify endpoints of (x,y,z) track,
! and number of points in track
! end history
! Copyright (C) 2006,2007,2008,2009,2010
! B.T. Draine and P.J. Flatau
! This code is covered by the GNU General Public License.
!=======================================================================
PI=4._WP*ATAN(1._WP)
#ifdef openmp
WRITE(0,FMT='(A)')'compiled with OpenMP enabled'
#endif
! for storage computations:
MB=REAL(1024**2)
IF(WP==KIND(0.E0))THEN
RWORD=4._WP
CWORD=2._WP*RWORD
STORAGE0=6.79
WRITE(0,FMT='(A)')'compiled for single precision'
ELSEIF(WP==KIND(0.D0))THEN
RWORD=8._WP
CWORD=2._WP*RWORD
STORAGE0=6.794
WRITE(0,FMT='(A)')'compiled for double precision'
ELSE
WRITE(0,*)'Fatal error in DDfield: unable to determine word length'
STOP
ENDIF
STORAGE=STORAGE0
! Input control file:
OPEN(UNIT=3,FILE='ddfield.in')
! Output files:
OPEN(UNIT=7,FILE='ddfield.E')
OPEN(UNIT=8,FILE='ddfield.B')
! Read name of file containing stored polarization information:
! Preliminary allocation
MXNAT=1
ALLOCATE(ICOMP(MXNAT,3))
ALLOCATE(IXYZ0(MXNAT,3))
ALLOCATE(BETADF(MXNAT))
ALLOCATE(THETADF(MXNAT))
ALLOCATE(PHIDF(MXNAT))
ALLOCATE(CXADIA(MXNAT,3))
ALLOCATE(CXAOFF(MXNAT,3))
ALLOCATE(CXPOL(MXNAT,3))
READ(3,*)CFLPOL
READ(3,*)GAMMA
IF(GAMMA>0.1_WP.OR.GAMMA<1.E-4_WP)THEN
WRITE(0,FMT='(A,1PE10.3,A)')'GAMMA=',GAMMA, &
' is unusual: is this intended?'
ENDIF
!*** diagnostic
! write(0,*)'ddfield ckpt 1: cflpol=',cflpol
!***
MODE=0
CALL READPOL(MODE,MXNAT,NX,NY,NZ,NAT0,IANISO,ICOMP,IXYZ0,PYD,PZD,AKD, &
DX,XX0,WAVE,BETADF,THETADF,PHIDF,CXE0,CXADIA,CXAOFF,CXPOL, &
CFLPOL)
!*** diagnostic
! write(0,*)'ddfield ckpt 2: returned from readpol with nat0=',nat0
!***
! Now allocate necessary storage:
DEALLOCATE(ICOMP)
DEALLOCATE(IXYZ0)
DEALLOCATE(CXADIA)
DEALLOCATE(CXAOFF)
DEALLOCATE(CXPOL)
MXNAT=NAT0
STORAGE=STORAGE0
DSTORAGE=REAL(2*3*MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6605)DSTORAGE,STORAGE
ALLOCATE(ICOMP(MXNAT,3))
DSTORAGE=REAL(4*3*MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6610)DSTORAGE,STORAGE
ALLOCATE(IXYZ0(MXNAT,3))
DSTORAGE=CWORD*REAL(3*MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6620)DSTORAGE,STORAGE
ALLOCATE(CXADIA(MXNAT,3))
DSTORAGE=CWORD*REAL(3*MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6630)DSTORAGE,STORAGE
ALLOCATE(CXAOFF(MXNAT,3))
DSTORAGE=CWORD*REAL(3*MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6640)DSTORAGE,STORAGE
ALLOCATE(CXPOL(MXNAT,3))
DEALLOCATE(BETADF)
DEALLOCATE(THETADF)
DEALLOCATE(PHIDF)
DSTORAGE=RWORD*REAL(MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6660)DSTORAGE,STORAGE
ALLOCATE(BETADF(MXNAT))
DSTORAGE=RWORD*REAL(MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6660)DSTORAGE,STORAGE
ALLOCATE(THETADF(MXNAT))
DSTORAGE=RWORD*REAL(MXNAT)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6660)DSTORAGE,STORAGE
ALLOCATE(PHIDF(MXNAT))
MODE=1
CALL READPOL(MODE,MXNAT,NX,NY,NZ,NAT0,IANISO,ICOMP,IXYZ0,PYD,PZD,AKD, &
DX,XX0,WAVE,BETADF,THETADF,PHIDF,CXE0,CXADIA,CXAOFF,CXPOL, &
CFLPOL)
!*** diagnostic
! write(0,*)'ddfield ckpt 3'
! write(0,*)' ja jx jy jz'
! do j=1,nat0
! write(0,9711)j,ixyz0(j,1),ixyz0(j,2),ixyz0(j,3)
! enddo
! 9711 format(i3,3i4)
! write(0,9712)xx0
! 9712 format('x0=',3f14.6)
!****
DSTORAGE=CWORD*REAL(3*NAT0)/MB
STORAGE=STORAGE+DSTORAGE
WRITE(0,6650)DSTORAGE,STORAGE
ALLOCATE(DCXB(3,NAT0))
STORAGE=STORAGE+DSTORAGE
WRITE(0,6655)DSTORAGE,STORAGE
ALLOCATE(DCXE(3,NAT0))
! Check target dimensions
!*** diagnostic
! write(0,*)'ddfield ckpt 4, nat0=',nat0
! write(0,*)' ja jx jy jz'
! do ja=1,nat0
! write(0,9711)ja,ixyz0(ja,1),ixyz0(ja,2),ixyz0(ja,3)
! enddo
! 9711 format(i6,3i4)
!*** end diagnostic
JXMIN=IXYZ0(1,1)
JYMIN=IXYZ0(1,2)
JZMIN=IXYZ0(1,3)
JXMAX=JXMIN
JYMAX=JYMIN
JZMAX=JZMIN
DO JA=2,NAT0
JX=IXYZ0(JA,1)
JY=IXYZ0(JA,2)
JZ=IXYZ0(JA,3)
IF(JX.LT.JXMIN)JXMIN=JX
IF(JX.GT.JXMAX)JXMAX=JX
IF(JY.LT.JYMIN)JYMIN=JY
IF(JY.GT.JYMAX)JYMAX=JY
IF(JZ.LT.JZMIN)JZMIN=JZ
IF(JZ.GT.JZMAX)JZMAX=JZ
ENDDO
AKD2=0.
DO JD=1,3
AKD2=AKD2+AKD(JD)**2
ENDDO
KD=SQRT(AKD2)
! KD = k*d
DXPHYS=KD*WAVE/(2._WP*PI)
! Evaluate extreme dipole locations in physical units
! 2009.07.08 (BTD) corrected typo (reported by Shuzhou Li) in following line:
! XMIN=(REAL(JXMIN)*XX0(1)-0.5_WP)
XMIN=(REAL(JXMIN)+XX0(1)-0.5_WP)
!-------------------------------------
XMAX=(REAL(JXMAX)+XX0(1)+0.5_WP)
YMIN=(REAL(JYMIN)+XX0(2)-0.5_WP)
YMAX=(REAL(JYMAX)+XX0(2)+0.5_WP)
ZMIN=(REAL(JZMIN)+XX0(3)-0.5_WP)
ZMAX=(REAL(JZMAX)+XX0(3)+0.5_WP)
XMINPHYS=XMIN*DXPHYS*DX(1)
XMAXPHYS=XMAX*DXPHYS*DX(1)
YMINPHYS=YMIN*DXPHYS*DX(2)
YMAXPHYS=YMAX*DXPHYS*DX(2)
ZMINPHYS=ZMIN*DXPHYS*DX(3)
ZMAXPHYS=ZMAX*DXPHYS*DX(3)
WRITE(0,9030)XMIN,XMAX,YMIN,YMAX,ZMIN,ZMAX, &
XMINPHYS,XMAXPHYS,YMINPHYS,YMAXPHYS,ZMINPHYS,ZMAXPHYS
! Calculate incident B field at origin in TF:
CXB0(1)=(AKD(2)*CXE0(3)-AKD(3)*CXE0(2))/KD
CXB0(2)=(AKD(3)*CXE0(1)-AKD(1)*CXE0(3))/KD
CXB0(3)=(AKD(1)*CXE0(2)-AKD(2)*CXE0(1))/KD
WRITE(0,7001)NAT0,JXMIN,JXMAX,JYMIN,JYMAX,JZMIN,JZMAX, &
XMIN,XMAX,YMIN,YMAX,ZMIN,ZMAX, &
XMINPHYS,XMAXPHYS,YMINPHYS,YMAXPHYS, &
ZMINPHYS,ZMAXPHYS,DXPHYS,PYD,PZD, &
(PYD*DXPHYS*DX(2)),(PZD*DXPHYS*DX(3)), &
WAVE,AKD,GAMMA
WRITE(0,7002)CXE0
WRITE(7,7001)NAT0,JXMIN,JXMAX,JYMIN,JYMAX,JZMIN,JZMAX, &
XMIN,XMAX,YMIN,YMAX,ZMIN,ZMAX, &
XMINPHYS,XMAXPHYS,YMINPHYS,YMAXPHYS, &
ZMINPHYS,ZMAXPHYS,DXPHYS,PYD,PZD, &
(PYD*DXPHYS*DX(2)),(PZD*DXPHYS*DX(3)), &
WAVE,AKD,GAMMA
WRITE(7,7002)CXE0
WRITE(8,7001)NAT0,JXMIN,JXMAX,JYMIN,JYMAX,JZMIN,JZMAX, &
XMIN,XMAX,YMIN,YMAX,ZMIN,ZMAX, &
XMINPHYS,XMAXPHYS,YMINPHYS,YMAXPHYS, &
ZMINPHYS,ZMAXPHYS,DXPHYS,PYD,PZD, &
(PYD*DXPHYS*DX(2)),(PZD*DXPHYS*DX(3)), &
WAVE,AKD,GAMMA
WRITE(8,8002)CXB0
! Calculate range in JY and JZ required for convergence if PBC is used.
PYDDX=PYD*DX(2)
PZDDX=PZD*DX(3)
GAMMAKD4=(GAMMA*GAMMA*AKD2)**2
RANGE=2./(GAMMAKD4**0.25_WP)
RANGE2=RANGE*RANGE
IF(PYDDX.LE.0._WP)THEN
JPYM=0
ELSE
JPYM=1+NINT(RANGE/PYDDX)
ENDIF
NPT=0
! 1000 READ(3,*,END=9000,ERR=9000)X(1),X(2),X(3)
1000 READ(3,*,END=9000,ERR=9000)XA,YA,ZA,XB,YB,ZB,NAB
! evaluate E and B at NAB pts running from (XA,YA,ZA) to (XB,YB,ZB)
DO JPT=1,NAB ! begin loop over JPT
IF(NAB.EQ.1)THEN
X(1)=0.5_WP*(XA+XB)
X(2)=0.5_WP*(YA+YB)
X(3)=0.5_WP*(ZA+ZB)
ELSE
X(1)=XA+(JPT-1)*(XB-XA)/(NAB-1)
X(2)=YA+(JPT-1)*(YB-YA)/(NAB-1)
X(3)=ZA+(JPT-1)*(ZB-ZA)/(NAB-1)
ENDIF
NPT=NPT+1
! diagnostic
! WRITE(0,6100)X
!
! Compute E and B fields at X
! DCXB(JD,JA) = component JD of B field at X
! contributed by dipole JA (and replicas).
! DCXE(JD,JA) = component JD of E field at X
! contributed by dipole JA (and replicas).
!*** diagnostic
! write(0,*)'ddfield ckpt 5'
!***
DO JA=1,NAT0
DO JD=1,3
DCXB(JD,JA)=0._WP
DCXE(JD,JA)=0._WP
ENDDO
ENDDO
!*** diagnostic
! write(0,*)'ddfield ckpt 6'
!***
PHASY1=AKD(2)*PYDDX
PHASZ1=AKD(3)*PZDDX
JAT=0
! parallelize summation over replicas
#ifdef openmp
IF(NPT.EQ.1)THEN
NTHREADS=4
WRITE(0,*)'ddfield ckpt 4, ', &
'call OMP_SET_NUM_THREADS with NTHREADS=',NTHREADS
CALL OMP_SET_NUM_THREADS(NTHREADS)
ENDIF
!$omp parallel do &
!$omp& private(jd,jpy,jpz,jpzm) &
!$omp& private(dr,fac,kdr,phasy,phasyz,r,r2,rhat,rjpy,x0,x2,x2y2,y0,z0) &
!$omp& private(cxfac,cxfacb,cxfacr,cxp,cxpdot,cxtrm)
#endif
DO JA=1,NAT0
#ifdef openmp
IF(JA.EQ.1.AND.NPT.EQ.1)THEN
NTHREADS=OMP_GET_NUM_THREADS()
WRITE(0,*)'number of openmp threads=',NTHREADS
ENDIF
#endif
X0=X(1)-(REAL(IXYZ0(JA,1))+XX0(1))*DX(1)
Y0=X(2)-(REAL(IXYZ0(JA,2))+XX0(2))*DX(2)
Z0=X(3)-(REAL(IXYZ0(JA,3))+XX0(3))*DX(3)
! (X0,Y0,Z0)*d = r - r_j00
DR(1)=X0
X2=X0**2
! calculate E and B at location r
DO JD=1,3
CXP(JD)=CXPOL(JA,JD)
ENDDO
!*** diagnostic
! write(0,*)'ddfield ckpt 7'
!***
DO JPY=-JPYM,JPYM
PHASY=PHASY1*REAL(JPY)
RJPY=REAL(JPY)*PYDDX
IF(PZD.LE.0._WP)THEN
JPZM=0
ELSE
JPZM=1+NINT(SQRT(MAX(RANGE2-RJPY**2,0._WP))/PZDDX)
ENDIF
DR(2)=Y0-REAL(JPY)*PYDDX
X2Y2=X2+DR(2)**2
DO JPZ=-JPZM,JPZM
PHASYZ=PHASY+PHASZ1*REAL(JPZ)
DR(3)=Z0-REAL(JPZ)*PZDDX
R2=X2Y2+DR(3)**2
IF(R2.LT.1.E-10_WP)THEN
JAT=JA
ELSE
R=SQRT(R2)
R4=R2*R2
FAC=EXP(-GAMMAKD4*R4)
IF(R.LT.1._WP)FAC=FAC*R4
KDR=KD*R
! compute RHAT = (r - r_ja)/|r-r_ja|
! compute CXPDOT = P_ja dot rhat
CXPDOT=0.
DO JD=1,3
RHAT(JD)=DR(JD)/R
CXPDOT=CXPDOT+CXP(JD)*RHAT(JD)
ENDDO
CXFAC=FAC*EXP(CXI*(KDR+PHASYZ))
CXFACR=CXFAC/R
CXTRM=(CXI*KDR-1._WP)/KDR**2
CXFACB=CXFAC*CXTRM
! compute DCXE(JD,JA) = component JD of E field contributed by dipole JA
DO JD=1,3
DCXE(JD,JA)=DCXE(JD,JA)+ &
CXFACR*(CXP(JD)-RHAT(JD)*CXPDOT+ &
CXTRM*(CXP(JD)-3._WP*RHAT(JD)*CXPDOT))
ENDDO
DCXB(1,JA)=DCXB(1,JA)+ &
CXFACB*(CXP(2)*RHAT(3)-CXP(3)*RHAT(2))
DCXB(2,JA)=DCXB(2,JA)+ &
CXFACB*(CXP(3)*RHAT(1)-CXP(1)*RHAT(3))
DCXB(3,JA)=DCXB(3,JA)+ &
CXFACB*(CXP(1)*RHAT(2)-CXP(2)*RHAT(1))
ENDIF ! endif(r2.lt.1e-10)
ENDDO ! enddo jpz=-jpzm,jpzm
ENDDO ! enddo jpy=-jpym,jpzm
ENDDO ! enddo ja=1,nat0
#ifdef openmp
!$omp end parallel do
#endif
!*** diagnostic
! write(0,*)'ddfield ckpt 8'
!***
DO JD=1,3
CXB(JD)=0._WP
CXE(JD)=0._WP
ENDDO
DO JA=1,NAT0
DO JD=1,3
CXB(JD)=CXB(JD)+DCXB(JD,JA)
CXE(JD)=CXE(JD)+DCXE(JD,JA)
ENDDO
ENDDO
DO JD=1,3
CXE(JD)=CXE(JD)*KD**2
CXB(JD)=CXB(JD)*CXI*KD**3
ENDDO
! add incident E and B fields
KDR=AKD(1)*X(1)+AKD(2)*X(2)+AKD(3)*X(3)
CXFAC=EXP(CXI*KDR)
DO JD=1,3
CXE(JD)=CXE(JD)+CXE0(JD)*CXFAC
CXB(JD)=CXB(JD)+CXB0(JD)*CXFAC
ENDDO
! under most conditions, the components of E will have magnitudes
! < 10, and the formatting provided by statement 7100 will assure that
! the numbers in the output will be separated by whitespace
! In the unusual event that the components of E become large enough
! (and negative) that whitespace is will be missing between one or more
! of the output columns, instead use statement 7110
! determine formatting requirements for X
! IXDGT = number of spaces to left of decimal point
! IXDGT=3
! IF(X(1)<0._WP
! changes yet to be made
IF(X(1)>-100._WP.AND.X(2)>-100._WP.AND.X(3)>-100._WP)THEN
IF(REAL(CXE(1))>-10._WP.AND.IMAG(CXE(1))>-10._WP.AND. &
REAL(CXE(2))>-10._WP.AND.IMAG(CXE(2))>-10._WP.AND. &
REAL(CXE(3))>-10._WP.AND.IMAG(CXE(3))>-10._WP)THEN
WRITE(0,7100)X,CXE
WRITE(7,7100)X,CXE
ELSE
WRITE(0,7110)X,CXE
WRITE(7,7110)X,CXE
ENDIF
IF(REAL(CXB(1))>-10._WP.AND.IMAG(CXB(1))>-10._WP.AND. &
REAL(CXB(2))>-10._WP.AND.IMAG(CXB(2))>-10._WP.AND. &
REAL(CXB(3))>-10._WP.AND.IMAG(CXB(3))>-10._WP)THEN
WRITE(8,7100)X,CXB
ELSE
WRITE(8,7110)X,CXB
ENDIF
ELSE
IF(REAL(CXE(1))>-10._WP.AND.IMAG(CXE(1))>-10._WP.AND. &
REAL(CXE(2))>-10._WP.AND.IMAG(CXE(2))>-10._WP.AND. &
REAL(CXE(3))>-10._WP.AND.IMAG(CXE(3))>-10._WP)THEN
WRITE(0,7102)X,CXE
WRITE(7,7102)X,CXE
ELSE
WRITE(0,7112)X,CXE
WRITE(7,7112)X,CXE
ENDIF
IF(REAL(CXB(1))>-10._WP.AND.IMAG(CXB(1))>-10._WP.AND. &
REAL(CXB(2))>-10._WP.AND.IMAG(CXB(2))>-10._WP.AND. &
REAL(CXB(3))>-10._WP.AND.IMAG(CXB(3))>-10._WP)THEN
WRITE(8,7102)X,CXB
ELSE
WRITE(8,7112)X,CXB
ENDIF
ENDIF
!-----------------------------------------------------------------------
IF(JAT.GT.0)THEN
DO JD=1,3
DCXE(JD,JAT)=CXPOL(JAT,JD)*CXADIA(JAT,JD)-CXE(JD)
ENDDO
WRITE(0,7900)DCXE(1,1),DCXE(2,1),DCXE(3,1)
ENDIF
ENDDO ! end loop over JPT
GOTO 1000
!-----------------------------------------------------------------------
9000 CLOSE(7)
STOP
6100 FORMAT(3F9.4)
6605 FORMAT('allocating',F8.3,' MB for ICOMP ; total=',F10.3,' MB')
6610 FORMAT('allocating',F8.3,' MB for IXYZ0 ; total=',F10.3,' MB')
6620 FORMAT('allocating',F8.3,' MB for CXADIA; total=',F10.3,' MB')
6630 FORMAT('allocating',F8.3,' MB for CXAOFF; total=',F10.3,' MB')
6640 FORMAT('allocating',F8.3,' MB for CXPOL ; total=',F10.3,' MB')
6650 FORMAT('allocating',F8.3,' MB for DCXB ; total=',F10.3,' MB')
6655 FORMAT('allocating',F8.3,' MB for DCXE ; total=',F10.3,' MB')
6660 FORMAT('allocating',F8.3,' MB for BETADF; total=',F10.3,' MB')
6670 FORMAT('allocating',F8.3,' MB for THETADF;total=',F10.3,' MB')
6680 FORMAT('allocating',F8.3,' MB for PHIDF; total=',F10.3,' MB')
7001 FORMAT(I10,' = number of dipoles in Target',/, &
'Extent of occupied lattice sites',/, &
2I8,' = JXMIN,JXMAX',/, &
2I8,' = JYMIN,JYMAX',/, &
2I8,' = JZMIN,JZMAX',/, &
2F12.6,' = (x_TF/d)min,(x_TF/d)max',/, &
2F12.6,' = (y_TF/d)min,(y_TF/d)max',/, &
2F12.6,' = (z_TF/d)min,(z_TF/d)max',/, &
2F12.6,' = xmin(TF),xmax(TF) (phys. units)',/, &
2F12.6,' = ymin(TF),ymax(TF) (phys. units)',/, &
2F12.6,' = zmin(TF),zmax(TF) (phys. units)',/, &
F12.6,' = d (phys units)',/, &
2F12.6,' = PYD,PZD = period_y/dy, period_z/dz',/, &
2F12.6,' = period_y, period_z (phys. units)',/, &
F12.6,' = wavelength in ambient medium (phys units)',/, &
F12.6,' = k_x*d for incident wave',/, &
F12.6,' = k_y*d for incident wave',/, &
F12.6,' = k_z*d for incident wave',/, &
1PE10.3,' = gamma (parameter for summation cutoff)')
7002 FORMAT(0PF10.6,0PF10.6,' = (Re,Im)E_inc,x(0,0,0)',/, &
0PF10.6,0PF10.6,' = (Re,Im)E_inc,y(0,0,0)',/, &
0PF10.6,0PF10.6,' = (Re,Im)E_inc,z(0,0,0)',/, &
4X,'x/d',6X,'y/d',6X,'z/d',5X,'----- E_x -----', &
3X,'----- E_y ------',3X,'----- E_z -----')
7100 FORMAT(3F9.4, &
F9.5,F9.5, &
F10.5,F9.5, &
F10.5,F9.5)
7102 FORMAT(3F9.3, &
F9.5,F9.5, &
F10.5,F9.5, &
F10.5,F9.5)
7110 FORMAT(3F9.4, &
F9.4,F9.4, &
F10.4,F9.4, &
F10.4,F9.4)
7112 FORMAT(3F9.3, &
F9.4,F9.4, &
F10.4,F9.4, &
F10.4,F9.4)
7900 FORMAT(' err(E_x)=(',F10.5,',',F10.5,') ', &
'err(E_y)=(',F10.5,',',F10.5,') ', &
'err(E_z)=(',F10.5,',',F10.5,')')
8002 FORMAT(0PF10.6,0PF10.6,' = (Re,Im)B_inc,x(0,0,0)',/, &
0PF10.6,0PF10.6,' = (Re,Im)B_inc,y(0,0,0)',/, &
0PF10.6,0PF10.6,' = (Re,Im)B_inc,z(0,0,0)',/, &
4X,'x/d',6X,'y/d',6X,'z/d',5X,'----- B_x -----', &
3X,'----- B_y ------',3X,'----- B_z -----')
9030 FORMAT('---------- physical extent in TF of target volume ---------',/, &
2F14.6,' = (x_TF/d)min, (x_TF/d)max',/, &
2F14.6,' = (y_TF/d)min, (y_TF/d)max',/, &
2F14.6,' = (z_TF/d)min, (z_TF/d)max',/, &
2F14.6,' = (x_TF)min,(x_TF)max (physical units)',/, &
2F14.6,' = (y_TF)min,(y_TF)max (physical units)',/, &
2F14.6,' = (z_TF)min,(z_TF)max (physical units)')
END PROGRAM DDFIELD