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main-scan.f90
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main-scan.f90
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!
! mstm main program
!
!
! original release: 15 January 2011
! 21 February 2011: modifications to fixed orientation efficiency factor
! November 2012: multiple run input file options, and other housekeeping
! February 2013: mpi modifications, and more housekeeping.
! March 2018: Extensions for plasmonic scattering added by Chad Heaps
program main
use mpidefs
use mpidata
use intrinsics
use spheredata
use numconstants
use specialfuncs
use miecoefdata
use translation
use solver
use scatprops
use nearfield
use interpolate
implicit none
integer :: nsphere,neqns,nodrmax,nodrt,i,k,niter,istat,numtheta, &
nblkt,nodrg,m,n,w,fixedorrandom,numargs,calctmatrix,maxiter,&
nodrta(1),calcnf,calcamn,ma,na,nsend,nfplane,nfoutunit,&
nfoutdata,maxmbperproc,trackiterations,nonactive,normalizesm, &
storetranmat,niterstep,j,smnumprocs,runcomm,runnumprocs, &
excitedsphere,runnum,appendafile,appendnffile,noff,nblk, &
writespheredata,incidentortargetframe,amnunit,rank, &
printinputdata,runprintunit,numprocs,fseekstatus,&
amnfileposition,azimuthaverage
integer, allocatable :: nodr(:),ntran(:),sphereblk(:),sphereoff(:), &
hostsphere(:),numberfieldexp(:)
logical :: moreruns,fftranpresent
logical, allocatable :: tmonfile(:)
real (8) :: alphadeg,betadeg,alpha,beta,epsmie,epstran,epssoln, &
qexttot,qabstot,xv,qscatot,asymparm, &
phideg,theta1d,theta2d,thetad,costheta,sintheta,phi, &
time1,time2,epstcon,scatrotvec(3),&
cbeam,gbfocus(3),maxerr,nfplanepos,nfplanevert(2,2), &
deltax,gammadeg,epspw,gamma,qexttotpar,qexttotper, &
qabstotpar,qabstotper,qscatotpar,qscatotper,cphi,sphi,s11, &
nfdistance,rposi(3),dummy(4),qeff(4),xgeff
real(8), allocatable :: xsp(:), rpos(:,:),qext(:,:),qabs(:,:), &
qsca(:,:),smc(:,:,:),smt(:,:,:),qabsvol(:,:),smccf(:,:,:), &
smtcf(:,:,:),smticf(:,:,:),scatteringanglearray(:,:), &
s00(:,:,:),s02(:,:,:),sp22(:,:,:),sm22(:,:,:)
complex(8) :: sa(4),rimedium(2)
complex(8), allocatable :: amnp(:),amnp0(:,:,:,:),ri(:,:), &
gmn(:),amnp1(:,:,:),amnp2(:,:,:),pmnp0(:,:,:,:)
character*60 :: inputfile,outfile,tmatrixfile,&
amnfile,nfoutfile,oldamnfile
character*60, allocatable :: tmfile(:)
!CWH Added 4-7-2017
integer :: nwav, nrefwav, idvout,ilam, iwav, dpcalc
integer :: nfnewcalc, nfcalcindex, neqnsnf, writescatdata
integer, allocatable :: nodrnf(:)
real(8) :: xdp0(3), rdp0(3), apol(3), xvn
real(8) :: incint, scatint, totint, xgpmax(3)
real(8), allocatable :: refmwav(:,:), wavlist(:),&
xdp(:,:), rdp(:,:), kmed(:), xaccept(:)
real(8),allocatable :: rposn(:,:), xspn(:), xspnf(:)
complex(8) :: medk, knf, dpmom(3)
complex(8) :: einc(3),hinc(3),escat(3),hscat(3),etot(3),htot(3)
complex(8), allocatable :: epfield(:,:), refind(:,:,:)
complex(8), allocatable :: amnpnf(:)
character(60) :: epfile, acceptfile
character*60 jobname, unpolscat, parascat, perpscat, commorigin
!Mackowski's default is 1
printinputdata=1
!printinputdata=0
amnunit=20
!
! initialize the mpi environment
!
call mstm_mpi(mpi_command='init')
call mstm_mpi(mpi_command='barrier')
call mstm_mpi(mpi_command='size',mpi_size=numprocs)
call mstm_mpi(mpi_command='rank',mpi_rank=rank)
call mstm_mpi(mpi_command='barrier')
!
! the loop through input file runs
!
! Removing Mackowski's loop through input filename. I will add the
! loop for wavelengths separately
!
! command line argument retrieval for input file
!
runnum=1
do i=0,numprocs-1
if(i.eq.rank) then
numargs=mstm_nargs()
if(numargs.eq.0) then
inputfile='mstm.inp'
else
call mstm_getarg(inputfile)
endif
call inputdata(inputfile,printinputdata)
endif
call mstm_mpi(mpi_command='barrier')
enddo
!
! reading of run and sphere data, setting up of arrays
!
call getspheredata(number_spheres=nsphere)
if(allocated(xsp)) deallocate(xsp,rpos,nodr,ntran,ri,sphereblk, &
sphereoff,hostsphere,numberfieldexp,tmfile,tmonfile)
allocate(xsp(nsphere),rpos(3,nsphere),nodr(nsphere),ntran(nsphere), &
ri(2,0:nsphere),sphereblk(nsphere),sphereoff(nsphere+1), &
hostsphere(nsphere),numberfieldexp(nsphere),tmfile(nsphere), &
tmonfile(nsphere))
call getspheredata(sphere_size_parameters=xsp,sphere_positions=rpos, &
sphere_refractive_indices=ri,volume_size_parameter=xv, &
host_spheres=hostsphere,tmatrix_file=tmfile,tmatrix_on_file=tmonfile)
call getrunparameters(mie_epsilon=epsmie,translation_epsilon=epstran, &
solution_epsilon=epssoln,max_number_iterations=niter, &
fixed_or_random_orientation=fixedorrandom,output_file=outfile, &
min_scattering_angle_deg=theta1d,max_scattering_angle_deg=theta2d, &
number_scattering_angles=numtheta,gaussian_beam_constant=cbeam, &
gaussian_beam_focal_point=gbfocus,run_print_unit=runprintunit, &
max_memory_per_processor=maxmbperproc, &
normalize_scattering_matrix=normalizesm, &
store_translation_matrix=storetranmat, &
near_field_distance=nfdistance, &
iterations_per_correction=niterstep, &
write_sphere_data=writespheredata)
!Following Mackowski's format, I store the input variables as
!private variables in the module spheredata, then extract them
!with a function getscandata, where everything is an optional
!variable, so you can use it to get anything as needed. I get the
!variables that determine array sizes and then initialize them,
!then call it again
call getscandata(nwav=nwav, dpcalc=dpcalc, &
write_scat_data = writescatdata)
!call getscandata(nwav=nwav)
allocate(wavlist(nwav),refind(2,0:nsphere,nwav),kmed(nwav), &
rposn(3, nsphere), xspn(nsphere))
call getscandata(wavlist=wavlist, kmed=kmed, refind=refind)
if(dpcalc.ne.0) then
allocate(xdp(3,nsphere), rdp(3,nsphere),epfield(nwav,3))
cbeam=-1.0
allocate(xaccept(3))
call getscandata(xdp0=xdp0,rdp0=rdp0, xdp=xdp, rdp=rdp,&
epfield=epfield, xaccept=xaccept, acceptfile=acceptfile)
open(8,file=acceptfile,status='replace',action='write')
close(8)
! Going to mirror print options from nfoutdata for the dipole field at
! the acceptor
! nfoutdata = 0 -> print intensity
! nfoutdata = 1 -> print E-field components
! nfoutdata = 2 -> print E-field and H-field components
call getrunparameters(near_field_output_data=nfoutdata)
endif
!calculation would start with fresh amn file...otherwise the
!append would do exactly that to an old calculation
call getrunparameters(scattering_coefficient_file=amnfile)
appendafile = 0
if(amnfile.ne.' ') then
!appendafile = 1 !Right now I don't want to appendafile ever
open(3,file=amnfile)
close(3,status='delete')
endif
if(outfile.ne.' ') then
open(3,file=outfile)
close(3,status='delete')
do i=1,len_trim(outfile)
if(outfile(i:i).eq.'.') then
jobname = outfile(1:(i-1))
exit
else
jobname=outfile
endif
enddo
unpolscat = trim(jobname) // ".unpolscat"
parascat = trim(jobname) // ".parascat"
perpscat = trim(jobname) // ".perpscat"
commorigin = trim(jobname) // ".commorigin"
open(20,file=unpolscat)
close(20,status='delete')
open(21,file=parascat)
close(21,status='delete')
open(22,file=perpscat)
close(22,status='delete')
open(23,file=commorigin)
close(23,status='delete')
endif
!Mackowski now has an rimedium. He did not in v2.2. Therefore, I
!should be able to get rid of medri
rimedium(:)=ri(:,0)
!
! determine if optical activity is present
!
nonactive=1
do i=1,nsphere
!if(cdabs(ri(1,i)-ri(2,i)).gt.1.d-10) then
if(cdabs(refind(1,i,1)-refind(2,i,1)).gt.1.d-10) then
nonactive=0
exit
endif
enddo
!
! Check for nf calc option
! CWH 4-7-2017 To accomodate the wavelength scanning with near-field
! plots, I added a wavelength specification for the near-field plot in
! the input. The calculation should automatically select the
! scattering calculation at the wavelength closest to the one you
! specified and generate the near-field for that.
!
call getrunparameters(calculate_near_field=calcnf)
call getscandata(nfcalcindex=nfcalcindex)
! Raman polarizability
! Dipole moment p(:) = apol(:)*efield(:)
apol(1) = 1.0
apol(2) = 1.0
apol(3) = 1.0
! The modifications to the original MSTM are all for fixed orientation
! calculations. Absolutely no tests have been run using the random
! orientation solver
!
! Begin loop over wavelengths
do ilam=1,nwav
!Define ri for given wavelength
do k=0,nsphere
ri(1,k)=refind(1,k,ilam)
ri(2,k)=refind(2,k,ilam)
!write(*,*) "refractive indices", k, ri(1,k), ri(2,k)
enddo
!Dipole moment
if(dpcalc.ne.0) then
do k=1,3
dpmom(k) = epfield(ilam,k)*apol(k)
enddo
else
do k=1,3
dpmom(k) = cmplx(0.0,0.0)
enddo
endif
! Define wavenumber for the given wavelength
! Because it seemed like a good idea, kmed(:) doesn't use the
! refractive index of the medium and is simply 2pi/lamda
! I think this is necessary for layered spheres
medk = kmed(ilam)
!Define k*r radii and cartesian coordinates.
rposn(:,:) = dble(medk)*rpos(:,:)
xspn(:) = dble(medk)*xsp(:)
xvn = dble(medk)*xv
!I never do anything with scattering matrices, but I do hope to
!not mess up any of those things
if(numtheta.gt.0) then
if(allocated(smt)) deallocate(smt,smtcf,smticf)
allocate(smt(4,4,numtheta),smtcf(4,4,numtheta),smticf(4,4,numtheta))
if(allocated(scatteringanglearray)) deallocate(scatteringanglearray)
allocate(scatteringanglearray(2,numtheta))
call getrunparameters(scattering_angle_array=scatteringanglearray)
endif
if(cbeam.eq.0.d0) then
xgeff=xvn
else
xgeff=1.d0/cbeam
endif
!
! host configurations
!
call hostconfiguration(nsphere,hostsphere,numberfieldexp)
!
! calculation of sphere mie coefficients, order limits
!
call miecoefcalc(nsphere,xspn,ri, &
hostsphere,numberfieldexp,epsmie, &
tmatrix_file=tmfile)
call getmiedata(sphere_order=nodr,max_order=nodrmax,number_equations=neqns)
!
! determine orders required to expand scattered fields about target origin
!
call tranorders(nsphere,nodr,rposn,ri,hostsphere,epstran,ntran,nodrt)
!
! determine the size of the parallel run and set it up
!
call mstm_mpi(mpi_command='barrier')
call mpisetup(nsphere,runnumprocs,runcomm)
if(fixedorrandom.le.1) then
call rottranmtrxsetup(nsphere,nodr,rposn,ri,storetranmat,&
nfdistance,ntran,runprintunit,fftranpresent,runcomm)
endif
!
! report the size of the run
!
if(rank.eq.0) then
write(runprintunit,'('' maximum sphere order:'',i5)') nodrmax
write(runprintunit,'('' estimated T matrix order:'',i5)') nodrt
write(runprintunit,'('' number of equations:'',i9)') neqns
call flush(runprintunit)
endif!
!
if(fixedorrandom.eq.1) then
!
! random orientation option
!
call getrunparameters(calculate_t_matrix=calctmatrix,&
t_matrix_file=tmatrixfile, &
t_matrix_convergence_epsilon=epstcon, &
excited_sphere=excitedsphere, &
sm_number_processors=smnumprocs)
if(allocated(qext)) deallocate(qext,qabs,qsca,qabsvol)
allocate(qext(nsphere,1), qabs(nsphere,1), qsca(nsphere,1),qabsvol(nsphere,1))
!
! this option calculates the T matrix either from the beginning or where left off
!
if(calctmatrix.ge.1) then
if(rank.eq.0) time1=mytime()
call tmatrixsoln(neqns,nsphere,nodr,ntran,nodrt,xspn,rposn,hostsphere,numberfieldexp, &
rimedium,epssoln,epstcon,niter,calctmatrix,tmatrixfile,fftranpresent, &
niterstep,excitedsphere,qext,qabs,qsca,istat,mpi_comm=runcomm)
call mstm_mpi(mpi_command='barrier')
nodrta(1)=nodrt
call mstm_mpi(mpi_command='bcast',mpi_number=1,mpi_send_buf_i=nodrta, &
mpi_rank=0)
nodrt=nodrta(1)
if(rank.eq.0) then
time2=mytime()-time1
call timewrite(runprintunit,' execution time:',time2)
endif
call rottranmtrxclear()
else
!
! and this has the T matrix already calculated and stored in the file.
!
! read the order of the T matrix and broadcast to the processors.
!
if(rank.eq.0) then
open(3,file=tmatrixfile)
read(3,*) i,nodrt,i,i
close(3)
write(runprintunit,'('' t matrix order:'',i5)') nodrt
call flush(runprintunit)
endif
nodrta(1)=nodrt
call mstm_mpi(mpi_command='bcast',mpi_send_buf_i=nodrta, &
mpi_number=1,mpi_rank=0)
nodrt=nodrta(1)
call mstm_mpi(mpi_command='barrier')
endif
!
! the T matrix is available; calculate the random orientation scattering matrix
!
nblkt=nodrt*(nodrt+2)
if(numtheta.eq.0) then
nodrg=2
else
nodrg=nodrt*2
endif
if(allocated(smc)) deallocate(smc,smccf)
allocate(smc(4,4,0:nodrg),smccf(4,4,0:nodrg))
call ranorientscatmatrix(xgeff,nsphere,nodrt,nodrg,cbeam,tmatrixfile, &
smc,smccf,qext,qabs,qsca, &
number_processors=smnumprocs)
if(rank.eq.0) then
qexttot=0.
qabstot=0.
do i=1,nsphere
if(hostsphere(i).eq.0) then
qexttot=qexttot+qext(i,1)*xspn(i)*xspn(i)/xgeff/xgeff
qabstot=qabstot+qabs(i,1)*xspn(i)*xspn(i)/xgeff/xgeff
endif
enddo
qscatot=qexttot-qabstot
asymparm=dble(smc(1,1,1)/smc(1,1,0))/3.d0
do i=1,numtheta
costheta=cos(scatteringanglearray(1,i)*pi/180.d0)
call ranorienscatmatrixcalc(costheta,smc,nodrg,smt(:,:,i))
call ranorienscatmatrixcalc(costheta,smccf,nodrg,smtcf(:,:,i))
smticf(:,:,i)=smt(:,:,i)-smtcf(:,:,i)
enddo
endif
!
! volume absorption and correction
!
do i=1,nsphere
qabsvol(i,:)=qabs(i,:)
do j=1,nsphere
if(hostsphere(j).eq.i) then
qabsvol(i,:)=qabsvol(i,:)-qabs(j,:)*xspn(j)*xspn(j)/xsp(i)/xsp(i)
endif
enddo
enddo
do i=1,nsphere
if(.not.tmonfile(i)) then
if(dimag(ri(1,i)).eq.0.d0.and.dimag(ri(2,i)).eq.0.d0) then
qabsvol(i,:)=0.d0
endif
endif
enddo
qabs=0.d0
do i=1,nsphere
qabs(i,:)=qabsvol(i,:)
do j=1,nsphere
if(hostsphere(j).eq.i) then
qabs(i,:)=qabs(i,:)+qabsvol(j,:)*xspn(j)*xspn(j)/xsp(i)/xsp(i)
endif
enddo
enddo
elseif(fixedorrandom.eq.0) then
!
! fixed orientation option
!
call mstm_mpi(mpi_command='barrier')
if(runnum.eq.1) oldamnfile=' '
call getrunparameters(calculate_scattering_coefficients=calcamn, &
scattering_coefficient_file=amnfile, &
incident_azimuth_angle_deg=alphadeg, &
incident_polar_angle_deg=betadeg, &
track_iterations=trackiterations, &
!append_a_file=appendafile, &
incident_or_target_frame=incidentortargetframe, &
azimuth_average_scattering_matrix=azimuthaverage)
alpha=alphadeg*pi/180.d0
beta=betadeg*pi/180.d0
phideg=0.d0
if(calcamn.le.1) then
if(allocated(amnp)) deallocate(amnp)
if(allocated(qext)) deallocate(qext,qabs,qsca,qabsvol)
allocate(amnp(neqns*2),qext(nsphere,3), qabs(nsphere,3), &
qsca(nsphere,3),qabsvol(nsphere,3))
endif
if(calcamn.eq.1) then
!
! this option calculates the scattering coefficients
!
if(rank.eq.0) time1=mytime()
call mstm_mpi(mpi_command='barrier')
call fixedorsoln(neqns,nsphere,nodr,alpha,beta,cbeam,xspn,rposn,hostsphere,&
numberfieldexp,rimedium,epssoln,epstran,niter,amnp,qext,qabs,qsca, &
maxerr,maxiter,trackiterations,fftranpresent,niterstep,istat, &
medk, refind(:,:,ilam), rdp, dpmom, mpi_comm=runcomm)
!CWH
!Save scattering coefficients for near-field calculation
if(ilam.eq.nfcalcindex) then
allocate(amnpnf(neqns*2))
allocate(xspnf(nsphere))
allocate(nodrnf(nsphere))
neqnsnf = neqns*2
nodrnf(:) = nodr(:)
xspnf(:) = xspn(:)
amnpnf(:) = amnp(:)
endif
!
! broadcast the scattering coefficients to the other processors
!
nsend=neqns*2
call mstm_mpi(mpi_command='barrier')
call mstm_mpi(mpi_command='bcast',mpi_send_buf_dc=amnp,mpi_number=nsend,&
mpi_rank=0)
!
! write the scattering coefficients to the file
!
if(rank.eq.0) then
time2=mytime()-time1
write(runprintunit,'('' max iterations, soln &
& error:'',i6,e13.5)') maxiter,maxerr
call timewrite(runprintunit,' execution time:',time2)
endif
elseif(calcamn.le.0.and.amnfile.ne.' ') then
!
! this option reads the scattering coefficients from the file
!
do j=0,numprocs-1
if(rank.eq.j) then
open(amnunit,file=amnfile,action='read')
if(runnum.eq.1.or.oldamnfile.ne.amnfile) then
amnfileposition=0
endif
call mstm_fseek(amnunit,amnfileposition,0,fseekstatus)
read(amnunit,'(2i9,5e13.5)',iostat=fseekstatus) &
nsphere,neqns,alpha,beta,cbeam,dummy(1:2)
if(fseekstatus.ne.0) then
rewind(amnunit)
amnfileposition=0
else
backspace(amnunit)
endif
read(amnunit,'(2i9,5e13.5)') nsphere,neqns,alpha,beta,cbeam,dummy(1:2)
amnfileposition=amnfileposition+1
rimedium=dcmplx(dummy(1),dummy(2))
noff=0
do i=1,nsphere
read(amnunit,'(2i5,8e13.5)') nodr(i),numberfieldexp(i),xsp(i), &
rpos(:,i),dummy(1:4)
ri(1,i)=dcmplx(dummy(1),dummy(2))
ri(2,i)=dcmplx(dummy(3),dummy(4))
read(amnunit,'(9e13.5)') qext(i,:),qabs(i,:),qsca(i,:)
allocate(amnp1(0:nodr(i)+1,nodr(i),2),amnp2(0:nodr(i)+1,nodr(i),2))
nblk=2*nodr(i)*(nodr(i)+2)
do k=1,numberfieldexp(i)
do n=1,nodr(i)
do m=-n,n
if(m.le.-1) then
ma=n+1
na=-m
else
ma=m
na=n
endif
read(amnunit,'(4e17.9)') dummy(1:4)
amnp1(ma,na,1)=dcmplx(dummy(1),dummy(2))
amnp2(ma,na,1)=dcmplx(dummy(3),dummy(4))
read(amnunit,'(4e17.9)') dummy(1:4)
amnp1(ma,na,2)=dcmplx(dummy(1),dummy(2))
amnp2(ma,na,2)=dcmplx(dummy(3),dummy(4))
enddo
enddo
amnp(noff+1:noff+nblk) &
=reshape(amnp1(0:nodr(i)+1,1:nodr(i),1:2),(/nblk/))
amnp(noff+nblk+1:noff+2*nblk) &
=reshape(amnp2(0:nodr(i)+1,1:nodr(i),1:2),(/nblk/))
noff=noff+2*nblk
enddo
deallocate(amnp1,amnp2)
amnfileposition=amnfileposition+2+nblk*numberfieldexp(i)
enddo
close(amnunit)
endif
call mstm_mpi(mpi_command='barrier')
enddo
endif
oldamnfile=amnfile
!
! calculate the efficiency factors
!
call mstm_mpi(mpi_command='barrier')
if(rank.eq.0) then
cphi=cos(phi)
sphi=sin(phi)
qexttot=0.d0
qabstot=0.d0
qexttotpar=0.
qexttotper=0.
qabstotpar=0.
qabstotper=0.
do i=1,nsphere
qabsvol(i,:)=qabs(i,:)
do j=1,nsphere
if(hostsphere(j).eq.i) then
qabsvol(i,:)=qabsvol(i,:)-qabs(j,:)*xspn(j)*xspn(j)/xspn(i)/xspn(i)
endif
enddo
enddo
do i=1,nsphere
if(.not.tmonfile(i)) then
if(dimag(ri(1,i)).eq.0.d0.and.dimag(ri(2,i)).eq.0.d0) then
qabsvol(i,:)=0.d0
endif
endif
enddo
qabs=0.d0
do i=1,nsphere
qabs(i,:)=qabsvol(i,:)
do j=1,nsphere
if(hostsphere(j).eq.i) then
qabs(i,:)=qabs(i,:)+qabsvol(j,:)*xspn(j)*xspn(j)/xspn(i)/xspn(i)
endif
enddo
enddo
do i=1,nsphere
if(hostsphere(i).eq.0) then
qexttotpar=qexttotpar+(qext(i,1)*cphi*cphi+2.d0*qext(i,3)*cphi*sphi &
+qext(i,2)*sphi*sphi)*xspn(i)*xspn(i)/xgeff/xgeff
qexttotper=qexttotper+(qext(i,1)*sphi*sphi-2.d0*qext(i,3)*cphi*sphi &
+qext(i,2)*cphi*cphi)*xspn(i)*xspn(i)/xgeff/xgeff
qabstotpar=qabstotpar+(qabs(i,1)*cphi*cphi+2.d0*qabs(i,3)*cphi*sphi &
+qabs(i,2)*sphi*sphi)*xspn(i)*xspn(i)/xgeff/xgeff
qabstotper=qabstotper+(qabs(i,1)*sphi*sphi-2.d0*qabs(i,3)*cphi*sphi &
+qabs(i,2)*cphi*cphi)*xspn(i)*xspn(i)/xgeff/xgeff
qexttot=qexttot+(qext(i,1)+qext(i,2))*0.5d0*xspn(i)*xspn(i)/xgeff/xgeff
qabstot=qabstot+(qabs(i,1)+qabs(i,2))*0.5d0*xspn(i)*xspn(i)/xgeff/xgeff
endif
enddo
qscatotpar=qexttotpar-qabstotpar
qscatotper=qexttotper-qabstotper
qscatot=qexttot-qabstot
endif
call rottranmtrxclear()
!
! calculate the target-based expansion and rotate to the incident field frame
!
if(numtheta.gt.0) then
allocate(amnp0(0:nodrt+1,nodrt,2,2))
call amncommonorigin(nsphere,nodr,ntran,nodrt,rposn, &
hostsphere,numberfieldexp,rimedium, &
amnp(1:neqns*2),amnp0,number_rhs=2)
do k=1,2
call rotvec(alpha,beta,0.d0,nodrt,nodrt,amnp0(0:,1:,1:,k),1)
enddo
!
! calculate the asymmetry parameter and the scattering matrix
!
if(rank.eq.0) then
allocate(gmn(0:2))
call s11expansion(amnp0,nodrt,0,1,gmn)
asymparm=dble(gmn(1)/gmn(0))/3.d0
deallocate(gmn)
endif
if(azimuthaverage.eq.1) then
if(allocated(s00)) deallocate(s00,s02,sp22,sm22)
nodrg=2*nodrt
allocate(s00(4,4,0:nodrg),s02(4,4,0:nodrg), &
sp22(4,4,0:nodrg),sm22(4,4,0:nodrg))
call fosmexpansion(nodrt,amnp0,s00,s02,sp22,sm22)
endif
smt=0.d0
do i=1,numtheta
if(mod(i-1,numprocs).eq.rank) then
costheta=cos(scatteringanglearray(1,i)*pi/180.d0)
phi=scatteringanglearray(2,i)*pi/180.d0
!
! incidentortargetframe=1: rotate scattering direction to incident frame
!
if(incidentortargetframe.eq.1) then
sintheta=sin(scatteringanglearray(1,i)*pi/180.d0)
cphi=cos(phi)
sphi=sin(phi)
scatrotvec=(/sintheta*cphi,sintheta*sphi,costheta/)
call eulerrotation(scatrotvec,(/alpha,beta,0.d0/),1,scatrotvec)
costheta=scatrotvec(3)/sqrt(dot_product(scatrotvec,scatrotvec))
if(scatrotvec(1).eq.0.d0.and.scatrotvec(2).eq.0.d0) then
phi=0.d0
else
phi=datan2(scatrotvec(2),scatrotvec(1))
endif
endif
if(azimuthaverage.eq.0) then
call scatteringmatrix(amnp0,nodrt,costheta,phi,sa,smt(:,:,i))
else
call fosmcalc(nodrt,s00,s02,sp22,sm22,costheta,smt(:,:,i))
endif
endif
enddo
nsend=16*numtheta
call mstm_mpi(mpi_command='allreduce',mpi_recv_buf_dp=smt(1:4,1:4,1:numtheta), &
mpi_number=nsend,mpi_operation=mstm_mpi_sum)
call mstm_mpi(mpi_command='allreduce',mpi_recv_buf_dp=smtcf(1:4,1:4,1:numtheta), &
mpi_number=nsend,mpi_operation=mstm_mpi_sum)
deallocate(amnp0)
endif
endif
!
! output file operations
!
if(rank.eq.0.and.fixedorrandom.le.1) then
open(1,file=outfile,position='append')
write(1,'('' calculation results for wavelength '',/,f10.8)') wavlist(ilam)
if(writespheredata.eq.1) then
if(nonactive.eq.0) then
write(1,'('' sphere host ka x-x(host) y-y(host) &
&z-z(host)'',&
& '' Re(mL) Im(mL) '',&
& '' Re(mR) Im(mR) '',&
& ''Qext Qsca'',&
& '' Qabs Qabs(V)'')')
else
write(1,'('' sphere host ka x-x(host) y-y(host) &
&z-z(host)'',&
& '' Re(m) Im(m) '',&
& ''Qext Qsca'',&
& '' Qabs Qabs(V)'')')
endif
do i=1,nsphere
k=hostsphere(i)
if(fixedorrandom.eq.1) then
qeff(1)=qext(i,1)
qeff(2)=qsca(i,1)
qeff(3)=qabs(i,1)
qeff(4)=qabsvol(i,1)
else
qeff(1)=(qext(i,1)+qext(i,2))*0.5d0
qeff(2)=(qsca(i,1)+qsca(i,2))*0.5d0
qeff(3)=(qabs(i,1)+qabs(i,2))*0.5d0
qeff(4)=(qabsvol(i,1)+qabsvol(i,2))*0.5d0
endif
!if(k.eq.0) then
! rposi=rpos(:,i)+gbfocus
!else
! rposi=rpos(:,i)-rpos(:,k)
!endif
!I think these should change?
!The gbfocus needs to be scaled, but for printing you
!don't want them scaled...
if(k.eq.0) then
rposi=rpos(:,i)+gbfocus
else
rposi=rpos(:,i)-rpos(:,k)
endif
if(.not.tmonfile(i)) then
if(nonactive.eq.0) then
write(1,'(2i5,4f10.4,4f10.6,4e13.5)') i, k,xsp(i),rposi, ri(:,i), &
qeff(1),qeff(2),qeff(3),qeff(4)
else
write(1,'(2i5,4f10.4,2f10.6,4e13.5)') i, k,xsp(i),rposi, ri(1,i), &
qeff(1),qeff(2),qeff(3),qeff(4)
endif
else
if(nonactive.eq.0) then
write(1,'(2i5,4f10.4,5x,a35,4e13.5)') i, k,xsp(i),rposi, tmfile(i), &
qeff(1),qeff(2),qeff(3),qeff(4)
else
write(1,'(2i5,4f10.4,3x,a17,4e13.5)') i, k,xsp(i),rposi, tmfile(i), &
qeff(1),qeff(2),qeff(3),qeff(4)
endif
endif
enddo
endif
if(fixedorrandom.eq.1) then
if(writescatdata.eq.1) then
!CWH
!Edited print statements. Originals are commented out
!and kept for reference
open(20,file=unpolscat,position='append')
write(20,'(7e13.5)') wavlist(ilam), qexttot,qabstot,qscatot,asymparm
!Original print statement
!!write(1,'('' total ext, abs, scat efficiencies, &
!! & w.r.t. xv, and asym. parm'')')
!!write(1,'(7e13.5)') wavlist(ilam), qexttot,qabstot,qscatot,asymparm
close(20)
endif
else
if(writescatdata.eq.1) then
!CWH
!Edited print statements. Originals are commented out
!and kept for reference
open(20,file=unpolscat,position='append')
open(21,file=parascat, position='append')
open(22,file=perpscat, position='append')
write(20,'(7e13.5)') wavlist(ilam), qexttot,qabstot,qscatot,asymparm
write(21,'(7e13.5)') wavlist(ilam), qexttotpar,qabstotpar,qscatotpar
write(22,'(7e13.5)') wavlist(ilam), qexttotper,qabstotper,qscatotper
close(20)
close(21)
close(22)
!Original write statements
!write(1,'('' unpolarized total ext, abs, &
! & scat efficiencies, w.r.t. xv, &
! & and asym. parm'')')
!write(1,'(7e13.5)') wavlist(ilam), qexttot,qabstot,qscatot,asymparm
!write(1,'('' parallel total ext, abs, &
! & scat efficiencies'')')
!write(1,'(7e13.5)') wavlist(ilam), qexttotpar,qabstotpar,qscatotpar
!write(1,'('' perpendicular total ext, abs, &
! & scat efficiencies'')')
!write(1,'(7e13.5)') wavlist(ilam), qexttotper,qabstotper,qscatotper
endif
endif
if(numtheta.gt.0) then
if(normalizesm.eq.0) then
write(1,'('' scattering matrix elements'')')
else
write(1,'('' scattering matrix elements &
& (normalized w/ S11)'')')
endif
if(fixedorrandom.eq.0) then
if(azimuthaverage.eq.0) then
write(1,'('' theta phi'',$)')
else
write(1,'('' theta'',$)')
endif
do i=1,4
do j=1,4
write(1,'('' '',2i1,'' '',$)') i,j
enddo
enddo
else
write(1,'('' theta'',$)')
do i=1,4
do j=i,4
write(1,'('' '',2i1,'' '',$)') i,j
enddo
enddo
endif
write(1,*)
do i=1,numtheta
thetad=scatteringanglearray(1,i)
phi=scatteringanglearray(2,i)
if(normalizesm.eq.1) then
s11=smt(1,1,i)
smt(:,:,i)=smt(:,:,i)/s11
smt(1,1,i)=s11
endif
if(fixedorrandom.eq.0) then
if(azimuthaverage.eq.0) then
write(1,'(2f8.2,$)') thetad,phi
else
write(1,'(f8.2,$)') thetad
endif
do j=1,4
do k=1,4
write(1,'(e13.5,$)') smt(j,k,i)
enddo
enddo
else
write(1,'(f8.2,$)') thetad
do j=1,4
do k=j,4
write(1,'(e13.5,$)') smt(j,k,i)
enddo
enddo
endif
write(1,*)
enddo
if(fixedorrandom.eq.1) then
write(1,'('' scattering matrix expansion &
& coefficients'')')
write(1,'('' w a11 a22 a33 '',&
&''a23 a32 a44 a12 '',&
&''a34 a13 a24 a14'')')
do w=0,nodrg
write(1,'(i5,11e12.4)') w,smc(1,1,w),smc(2,2,w),&
smc(3,3,w),smc(2,3,w),smc(3,2,w),smc(4,4,w),&
smc(1,2,w),smc(3,4,w),smc(1,3,w),smc(2,4,w),&
smc(1,4,w)
enddo
endif
endif
runnum = runnum+1
endif
!
!
! If dpcalc == 3, then calculate the total electric field at the
! location of the acceptor specified in the input file.
!
! Going to mirror print options from nfoutdata for the dipole field at
! the acceptor
! nfoutdata = 0 -> print intensity
! nfoutdata = 1 -> print E-field components
! nfoutdata = 2 -> print E-field and H-field components
!
! Currently, there are no H-fields for the dipole calculations
!
if(dpcalc.eq.3) then
open(8,file=acceptfile,position='append')
call getrunparameters(plane_wave_epsilon=epspw)
nfnewcalc = 1
totint = 0.0
scatint = 0.0
incint = 0.0
escat(1) = cmplx(0.0,0.0)
escat(2) = cmplx(0.0,0.0)
escat(3) = cmplx(0.0,0.0)
einc(1) = cmplx(0.0,0.0)
einc(2) = cmplx(0.0,0.0)
einc(3) = cmplx(0.0,0.0)
etot(1) = cmplx(0.0,0.0)
etot(2) = cmplx(0.0,0.0)
etot(3) = cmplx(0.0,0.0)
nfnewcalc = 1
xgpmax=10.0*xaccept
! Need to set nfnewcalc to 1 and call nearfieldpointcalc
! twice for every wavelength
call nearfieldpointcalc(neqns,nsphere,nodr,alpha,beta, &
cbeam,xsp,rpos,ri,hostsphere, numberfieldexp, &
amnp,phi,epspw,xaccept, nfnewcalc,escat,hscat, medk)
call nearfieldpointcalc(neqns,nsphere,nodr,alpha,beta, &
cbeam,xsp,rpos,ri,hostsphere, numberfieldexp, &
amnp,phi,epspw,xaccept, nfnewcalc,escat,hscat, medk)
call nearfielddipolepart(xaccept, ri(1,0), &
einc,hinc,medk,dpmom)
etot(:) = einc(:) + escat(:)
totint = sum(abs(etot))**2
scatint = sum(abs(escat))**2
incint = sum(abs(einc))**2
if(nfoutdata.eq.0) then
write(8,'(f10.5,3e18.8)') 1000*wavlist(ilam), &
totint, scatint, incint
elseif(nfoutdata.eq.1) then
write(8,'(f10.5,7e12.4)') 1000*wavlist(ilam), &
escat(:)
elseif(nfoutdata.eq.2) then
write(8,'(f10.5,10e12.4)') 1000*wavlist(ilam), &
etot(:), htot(:)
endif
close(8)
endif
call mstm_mpi(mpi_command='barrier')
enddo !End loop over wavelengths
! Write the coefficients for each sphere at the specificed near-field
! wavelength
if(writespheredata.eq.1) then
open(3,file=amnfile,status='replace', &
action='write')
!open(3,file=amnfile)
!use the correct order and stuff for that particular wavelength
nodr(:) = nodrnf(:)
!xsp(:) = xspnf(:)
if(allocated(amnp)) deallocate(amnp)
allocate(amnp(neqnsnf*2))
amnp(:) = amnpnf(:)
!number spheres, number of equations, wavelength, and
!refractive index of the medium
write(3,'(2i9,3e13.5)') nsphere, int(maxval(nodrnf)), &
wavlist(nfcalcindex), rimedium(1)
!CWH 1/23/2018
!I deleted a print statement, but otherwise this comes from the
!original code
noff=0
do i=1,nsphere
write(3,'(1i5,8e13.5)') nodr(i),xsp(i), &
rpos(:,i),ri(:,i)
!write(3,'(2i5,8e13.5)') nodr(i),numberfieldexp(i),xsp(i), &
! rpos(:,i),ri(:,i)
allocate(amnp1(0:nodr(i)+1,nodr(i),2),amnp2(0:nodr(i)+1, &
nodr(i),2))
nblk=2*nodr(i)*(nodr(i)+2)
do k=1,numberfieldexp(i)
amnp1=reshape(amnp(noff+1:noff+nblk), &
(/nodr(i)+2,nodr(i),2/))
amnp2=reshape(amnp(noff+nblk+1:noff+2*nblk), &
(/nodr(i)+2,nodr(i),2/))
do n=1,nodr(i)
do m=-n,n
if(m.le.-1) then
ma=n+1
na=-m
else
ma=m
na=n
endif
write(3,'(2i6, 4e17.9)') n, m, amnp1(ma,na,1), &
amnp2(ma,na,1)
enddo
enddo
noff=noff+2*nblk
enddo
deallocate(amnp1,amnp2)
enddo
close(3)
endif
!
! near field calculation options
!
! Moved outside loop
if(fixedorrandom.eq.0.and.calcnf.eq.1) then
open(1,file=outfile,position='append')
write(1,*) "Calculating the near-field for &
& lambda = ", wavlist(nfcalcindex)
close(1)
call getrunparameters(near_field_plane_coord=nfplane, &
near_field_plane_position=nfplanepos,near_field_plane_vertices=nfplanevert, &
spacial_step_size=deltax,polarization_angle_deg=gammadeg, &
near_field_output_file=nfoutfile,near_field_output_data=nfoutdata, &
plane_wave_epsilon=epspw,append_nf_file=appendnffile)
nfoutunit=2
if(rank.eq.0) then
if(appendnffile.eq.0) then
open(2,file=nfoutfile,status='replace',action='write')
else
open(2,file=nfoutfile,position='append')
endif
endif
gamma=gammadeg*pi/180.d0
!medium wavenumber at the correct wavelength
knf = 2.*rimedium(1)*pi/wavlist(nfcalcindex)
call nearfieldgridcalc(neqns,nsphere,nodr,alpha,beta,cbeam,xsp,rpos,ri, &
hostsphere,numberfieldexp,amnpnf,nfplane,nfplanepos,nfplanevert, &
gbfocus,deltax,gamma,nfoutunit,epspw,nfoutdata,runprintunit, knf)