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readnf.f90
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SUBROUTINE READNF(CFLENAME,IDVOUT,CSTAMP,VERSNUM,NRFLDB,AEFF,DPHYS, &
NX,NY,NZ,NAT0,X0,XMIN,XMAX,YMIN,YMAX,ZMIN,ZMAX, &
NAMBIENT,WAVE,AK_TF,CXE0_TF,CXB0_TF,NCOMP) !
!------------------------- subroutine readnf v2 -------------------------
USE DDPRECISION,ONLY: WP
! modules used to transfer allocatable variables:
USE READNF_ECOM,ONLY: CXADIA,CXEINC,CXEPS,CXESCA,CXPOL,ICOMP
USE READNF_BCOM,ONLY: CXBINC,CXBSCA
IMPLICIT NONE
! arguments
CHARACTER*60 :: CFLENAME
CHARACTER*26 :: CSTAMP
INTEGER :: IDVOUT,NAT0,NCOMP,NRFLDB,NX,NY,NZ,VERSNUM
REAL(WP) :: &
AEFF,DPHYS,NAMBIENT,WAVE,XMAX,XMIN,YMAX,YMIN,ZMAX,ZMIN
REAL(WP) :: &
AK_TF(3), &
X0(3) !
COMPLEX(WP) :: &
CXB0_TF(3), &
CXE0_TF(3) !
! local variables
LOGICAL INIT
INTEGER IC,ILINE,IOBIN,IX1,IY1,IZ1,J,J1,JX,JY,JZ, &
K,NAT3,RWORD,NRWORD,NRWORD_NF,NXY,NXYZ !
REAL(WP) :: &
EINC2,PHI0,PHIYZ,PHIZ,PI,SUMERR2,TINY, &
W1,W2,W3,W4,W5,W6,W7,W8,WX,WY,WZ, &
XA,XB,YA,YB,ZA,ZB,ZETA !
COMPLEX(WP) :: CXERR,CXFAC,CXI,CXPHAS
!==========================================================================
! subroutine READNF
! purpose: to read file with stored polarization and EM field
! produced by DDSCAT v7.3.0
! to support postprocessing
! given:
! CFLENAME = name of file with stored polarization and EM field
! IDVOUT = unit number for output (e.g., 7)
! returns
!
! via arguments:
! CSTAMP = CHARACTER*26 string with DDSCAT version used to create file
! CFLENAME
! e.g., 'DDSCAT 7.3.0 [13.03.18]'
! VERSNUM = integer string with version number
! e.g., 730 for version 7.3.0
! NRFLDB = 0 if scattered magnetic field was not stored in file CFLENAME
! = 1 if scattered magnetic field was stored in file CFLENAME
! AEFF = effective radius of target (physical units)
! DPHYS = d = dipole spacing (physical units)
! NX,NY,NZ = dimensions of computational volume
! NAT0 = number of occupied sites (dipoles)
! X0(3) = x/d,y/d,z/d for site with indices (I,J,K)=(0,0,0)
! XMIN,XMAX = x_min,x_max (physical units) for computational volume (in TF)
! YMIN,YMAX = y_min,y_max (physical units) for computational volume (in TF)
! ZMIN,ZMAX = z_min,z_max (physical units) for computational volume (in TF)
! NAMBIENT = refractive index of ambient medium (real)
! WAVE = wavelength **in vacuo** (physical units)
! AK_TF(3) = (k_x,k_y,k_z)*d in the Target Frame, where
! (k_x,k_y,k_z) = 2*pi*NAMBIENT/WAVE = wavevector in the medium
! CXE0_TF(3) = complex (E_x,E_y,E_z)_TF at (x,y,z)_TF=0 and t=0
! for the incident plane wave
! CXB0_TF(3) = complex (B_x,B_y,B_z)_TF at (x,y,z)_TF=0 and t=0
! for the incident plane wave
! NCOMP = number of compositions
!
! via module READNF_ECOM:
! CXADIA(J,3)= complex diagonal elements of the "A matrix"
! = d^3/diagonal elements of complex polarizability tensor
! at lattice sites J=1-NX*NY*NZ
! CXEINC(J,3)= complex "macroscopic" (E_x,E_y,E_z)_TF of incident wave at
! lattice site J
! CXEPS(IC) = complex dielectric function for composition IC=1-NCOMP
! CXESCA(J,3)= complex "macroscopic" (E_x,E_y,E_z)_TF of scattered wave at
! lattice site J
! CXPOL(J,3) = complex polarization (P_x,P_y,P_z)_TF of dipole J
! ICOMP(J,3) = integer*2 composition identifier for lattice site J
! = 0 for ambient medium
!
! via module READNF_BCOM (only if NRFLDB=1):
! CXBINC(J,3)= complex (B_x,B_y,B_z)_TF of incident wave at lattice site J
! CXBSCA(J,3)= complex (B_x,B_y,B_z)_TF of scattered wave at lattice site J
!
! NB: macroscopic and microscopic E fields are related by
! 3
! E_macro = ----------- * E_micro
! (epsilon+2)
!
! The dipoles respond to E_micro : P = alpha*E_micro
!
!===============================================================================
! B.T. Draine, Princeton University, 2013.03.20
! history
! 13.03.20 (BTD) v1 written to support postprocessing DDSCAT output
! by program POSTPROCESS
! end history
!===============================================================================
DATA INIT/.FALSE./,CXI/(0.,1._WP)/
SAVE CXI,INIT,NRWORD,PI
!=================================================================
! determine word length
IF(INIT)THEN
! elements of READNF_ECOM:
DEALLOCATE(CXADIA)
DEALLOCATE(CXEINC)
DEALLOCATE(CXEPS)
DEALLOCATE(CXESCA)
DEALLOCATE(CXPOL)
DEALLOCATE(ICOMP)
! elements of READNF_BCOM
IF(NRFLDB==1)THEN
DEALLOCATE(CXBINC)
DEALLOCATE(CXBSCA)
ENDIF
ENDIF
IF(.NOT.INIT)THEN
IF(WP==KIND(0.E0))THEN
NRWORD=4
ELSEIF(WP==KIND(0.D0))THEN
NRWORD=8
ELSE
WRITE(0,*)'Fatal error determining word length in READNF'
STOP
ENDIF
WRITE(IDVOUT,FMT='(A,I2)')'>READNF word length=',NRWORD
PI=4._WP*ATAN(1._WP)
INIT=.TRUE.
ENDIF
! >>>>> Important Note! <<<<<
! The structure of the READ statements below *must* conform to the
! structure of the corresponding WRITE statements in nearfield.f90
! Any changes must be made in both modules.
IOBIN=17
OPEN(UNIT=IOBIN,FILE=CFLENAME,ACCESS='STREAM')
!*** diagnostic
! write(0,*)'readnf ckpt 3'
!***
READ(IOBIN)CSTAMP,VERSNUM
WRITE(IDVOUT,FMT='(2A)')'>READNF data from ',CSTAMP
!*** diagnostic
! write(0,*)'readnf ckpt 4, cstamp=',cstamp
! write(0,*)' versnum=',versnum
!***
IF(VERSNUM.EQ.730)THEN
!*** diagnostic
! write(0,*)'readnf ckpt 5, about to read file'
!***
READ(IOBIN)NRWORD_NF,NRFLDB,NXYZ,NAT0,NAT3,NCOMP,NX,NY,NZ,X0,AEFF, &
NAMBIENT,WAVE,AK_TF,CXE0_TF,CXB0_TF
!*** diagnostic
! write(0,*)'readnf ckpt 6, nrword_nf=',nrword_nf
!***
ELSE
WRITE(0,FMT='(3A,I4)')'file=',CFLENAME, &
' was written by version=',VERSNUM
WRITE(0,FMT='(2A)')'file is incompatible with present version of ', &
'subroutine SUBREADNF' !
STOP
ENDIF
IF(NRWORD_NF.NE.NRWORD)THEN
WRITE(0,*)'READNF fatal error:'
WRITE(0,*)' word length=',NRWORD_NF,' in file',CFLENAME
WRITE(0,*)' word length=',NRWORD,' in subroutine READNF'
STOP
ENDIF
!*** diagnostic
! write(0,*)'readnf ckpt 7, begin allocation'
!***
ALLOCATE(CXEPS(1:NCOMP))
ALLOCATE(ICOMP(1:NX,1:NY,1:NZ,1:3))
ALLOCATE(CXPOL(1:NX,1:NY,1:NZ,1:3))
ALLOCATE(CXESCA(1:NX,1:NY,1:NZ,1:3))
ALLOCATE(CXEINC(1:NX,1:NY,1:NZ,1:3))
ALLOCATE(CXADIA(1:NX,1:NY,1:NZ,1:3))
!*** diagnostic
! write(0,*)'readnf ckpt 8, end allocation, begin reading arrays'
!***
READ(IOBIN)CXEPS
!*** diagnostic
! write(0,*)'readnf ckpt 9, have read cxeps'
!***
READ(IOBIN)ICOMP
READ(IOBIN)CXPOL
READ(IOBIN)CXESCA
READ(IOBIN)CXADIA
IF(NRFLDB==1)THEN
ALLOCATE(CXBINC(1:NX,1:NY,1:NZ,1:3))
ALLOCATE(CXBSCA(1:NX,1:NY,1:NZ,1:3))
READ(IOBIN)CXBSCA
ENDIF
CLOSE(IOBIN)
!*** diagnostic
! write(0,*)'readnf ckpt 10'
!***
! compute phase for JX=JY=JZ=0
PHI0=AK_TF(1)*X0(1)+AK_TF(2)*X0(2)+AK_TF(3)*X0(3)
DO JZ=1,NZ
PHIZ=PHI0+JZ*AK_TF(3)
DO JY=1,NY
PHIYZ=PHIZ+JY*AK_TF(2)
DO JX=1,NX
!*** diagnostic
! write(0,*)'readnf ckpt 12,j=',j
!***
CXPHAS=EXP(CXI*(JX*AK_TF(1)+PHIYZ))
!*** diagnostic
! write(0,*)'readnf ckpt 13,j=',j
!***
DO K=1,3
! compute E_macro contributed by incident wave
IC=ICOMP(JX,JY,JZ,K)
CXFAC=1._WP
IF(IC>0)CXFAC=3._WP/(CXEPS(IC)+2._WP)
CXEINC(JX,JY,JZ,K)=CXFAC*CXE0_TF(K)*CXPHAS
!*** diagnostic
! write(0,*)'readnf ckpt 14.2,k=',k
!***
ENDDO
IF(NRFLDB==1)THEN
DO K=1,3
CXBINC(JX,JY,JZ,K)=CXB0_TF(K)*CXPHAS
ENDDO
ENDIF
!*** diagnostic
! write(0,*)'readnf ckpt 14.3,k=',k
!***
ENDDO
ENDDO
ENDDO
!*** diagnostic
! write(0,*)'readnf ckpt 15'
! write(0,*)'aeff=',aeff
! write(0,*)'nat0=',nat0
!***
DPHYS=AEFF*(4._WP*PI/(3._WP*NAT0))**(1._WP/3._WP)
NXY=NX*NY
XMIN=(X0(1)+1.-0.5001)*DPHYS
XMAX=(X0(1)+NX+0.5001)*DPHYS
YMIN=(X0(2)+1.-0.5001)*DPHYS
YMAX=(X0(2)+NY+0.5001)*DPHYS
ZMIN=(X0(3)+1.-0.5001)*DPHYS
ZMAX=(X0(3)+NZ+0.5001)*DPHYS
!*** diagnostic
! write(0,*)'readnf ckpt 16'
! write(0,*)'dphys=',dphys
! write(0,fmt='(A,1P6E11.3)')'xmin,xmax,ymin,ymax,zmin,zmax=', &
! xmin,xmax,ymin,ymax,zmin,zmax
!***
WRITE(IDVOUT,FMT='(A,1PE12.4,A)')'>READNF lambda=',WAVE,' physical units'
WRITE(IDVOUT,FMT='(A,1PE12.4,A)')'>READNF aeff =',AEFF,' physical units'
WRITE(IDVOUT,FMT='(A,I8,A)')'>READNF NAT0 = ',NAT0,' target dipoles'
WRITE(IDVOUT,FMT='(A,1PE12.4,A)')'>READNF d =',DPHYS,' physical units'
WRITE(IDVOUT,FMT='(A,1P2E12.4,A)')'>READNF target xmin,xmax=', &
XMIN,XMAX,' physical units' !
WRITE(IDVOUT,FMT='(A,1P2E12.4,A)')'>READNF target ymin,ymax=', &
YMIN,YMAX,' physical units' !
WRITE(IDVOUT,FMT='(A,1P2E12.4,A)')'>READNF target zmin,zmax=', &
ZMIN,ZMAX,' physical units' !
! check solution
! this check neglects the off-diagonal elements of A
! this will not be a valid assumption for anisotropic materials
! that do not have optical axes aligned with TF xyz axes
EINC2=0.
DO K=1,3
EINC2=EINC2+CXE0_TF(K)*CONJG(CXE0_TF(K))
ENDDO
SUMERR2=0.
J1=0
DO JZ=1,NZ
DO JY=1,NY
DO JX=1,NX
IF(ICOMP(JX,JY,JZ,1)>0)THEN
DO K=1,3
! CXEINC and CXESCA are macroscopic E fields.
! DDA equation is for microscopic E field
! E_micro = E_macro*(epsilon+2)/3
IC=ICOMP(JX,JY,JZ,K)
CXERR=CXPOL(JX,JY,JZ,K)*CXADIA(JX,JY,JZ,K)- &
(CXEINC(JX,JY,JZ,K)+CXESCA(JX,JY,JZ,K))* &
(CXEPS(IC)+2._WP)/3._WP !
SUMERR2=SUMERR2+CXERR*CONJG(CXERR)
ENDDO
! count number of occupied sites as a sanity check
J1=J1+1
ENDIF
ENDDO
ENDDO
ENDDO
!*** sanity check
if(j1.ne.nat0)then
write(0,*)'readnf sanity failure: inconsistent j1=',j1, &
' and nat0=',nat0 !
stop
endif
!***
SUMERR2=SUMERR2/(REAL(NAT0)*EINC2)
! write information to unit IDVOUT (usually a log file)
WRITE(IDVOUT,FMT='(A,1PE11.4,A)') &
'>READNF',SUMERR2,' = normalized error |P/alpha-E|^2/|E_inc|^2'
WRITE(IDVOUT,FMT='(A,1PE11.4,A)') &
'>READNF',AEFF,' = AEFF (vol. equiv. radius, phys. units)'
WRITE(IDVOUT,FMT='(A,I11,A)') &
'>READNF',NAT0,' = NAT0 (number of physical dipoles in target)'
WRITE(IDVOUT,FMT='(A,1PE11.4,A)') &
'>READNF',DPHYS,' = d = interdipole separation (phys. units)'
WRITE(IDVOUT,FMT='(A,1PE11.4,A)') &
'>READNF',WAVE,' = wavelength in vacuo (phys. units)'
WRITE(IDVOUT,FMT='(A,1PE11.4,A)') &
'>READNF',WAVE/NAMBIENT,' = wavelength in ambient medium (phys. units)'
RETURN
END