text:
c///////////////////////////////////////////////////////////////////////
c Distribution:  GENFMT 2.0
c Copyright (c) [2002] University of Washington
c
c This software was prepared in part with US Government Funding under
c DOE contract DE-FG03-97ER45623.

c Redistribution and use of this Distribution in source and binary
c formats, with or without modification is permitted, provided the
c following conditions are met:
c
c Redistributions must retain the above notices and the following list
c of conditions and disclaimer;
c
c Modified formats carry the marking
c     "Based on or developed using Distribution: GENFMT 2.0
c      GENFMT 2.0 Copyright (c) [2002] University of Washington"
c
c Recipient acknowledges the right of the University of Washington to
c prepare uses of this Distribution and its modifications that may be
c substantially similar or functionally equivalent to
c Recipient-prepared modifications.
c
c Recipient and anyone obtaining access to the Distribution through
c recipient's actions accept all risk associated with possession and
c use of the Distribution.
c
c THIS SOFTWARE IS PROVIDED ``AS IS'' AND ANY EXPRESS OR IMPLIED
c WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
c MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
c IN NO EVENT SHALL THE UNIVERSITY OF WASHINGTON OR CONTRIBUTORS TO THE
c DISTRIBUTION BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
c EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
c PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
c REVENUE; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
c LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
c NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
c SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
c///////////////////////////////////////////////////////////////////////
c License is applicable for routines below, until otherwise specified.
c
c     sub-program exchange
      program ffmod5
c     subroutine ffmod5

c     scattering F-matrix multiplication for each MS path
c     written by a.ankudinov 2000, using subroutines
c     which were written earlier by j.rehr and others
c     modified by a.ankudinov 2001 for new I/O structure

c     INPUT: phase.bin, paths.dat, mod5.inp and global.dat
c     OUTPUT: feff.bin and list.dat files
      implicit double precision (a-h, o-z)

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/parallel.h
      integer par_type, this_process, numprocs, my_rank
      logical master, worker, parallel_run
      real*8 wall_comm, time_comm
      common /timing/ wall_comm, time_comm
      common /parallel/ numprocs, my_rank, this_process,
     .          master, worker, parallel_run, par_type
c= ../HEADERS/parallel.h}
      double precision evec(3), xivec(3)
      complex*16 ptz(-1:1, -1:1)
      integer  mfeff, ipr5, iorder
      logical  wnstar
      double precision critcw, angks, elpty
      integer elnes,ipstep,ipmin,ipmax  !KJ added these variables 1-06

      call par_begin
      if (worker) go to 400

c     open the log file, unit 11.  See subroutine wlog.
      open (unit=11, file='log5.dat', status='unknown', iostat=ios)
      call chopen (ios, 'log5.dat', 'feff')

c                 read  mod5.inp
      call regenf(mfeff, ipr5, critcw, iorder, wnstar,
c                 and global.dat
     1            ipol, ispin, le2, angks, elpty, evec, xivec, ptz,
     2            elnes,ipmin,ipmax,ipstep)   !KJ added this line    1-06
      if (nspx.gt.1) ispin = abs(ispin)

      if (mfeff .eq. 1)  then
         call wlog(' Calculating EXAFS parameters...')
         call genfmt (ipr5, critcw, iorder, wnstar,
     1                ipol, ispin, le2, angks, elpty, evec, xivec, ptz,
     2            elnes,ipmin,ipmax,ipstep)   !KJ added this line    1-06
         call wlog(' Done with module 5: F_eff.')
      endif
      close (unit=11)

 400  call par_barrier
      call par_end

c     sub-program exchange
      stop
c     return

      end
      subroutine fmtrxi (lam1x, lam2x, ie, ileg, ilegp)
      implicit double precision (a-h, o-z)

c     all commons except for /fmat/ are inputs

c     inputs:
c       lam1x, lam2x:  limits on lambda and lambda'
c       ie:  energy grid points
c       ileg, ilegp: leg and leg'
c
c     Inputs from common:
c        phases, use ph(ie,...,ilegp), and lmax(ie,ilegp)
c        lambda arrays
c        rotation matrix for ilegp
c        clmz for ileg and ilegp
c        path data, eta(ilegp) and ipot(ilegp)
c        xnlm array
c
c     Output:  fmati(...,ilegp) in common /fmatrx/ is set for
c              current energy point.

c     calculate scattering amplitude matrices
c     f(lam,lam') = sum_l tl gam(l,m,n)dri(l,m,m',ileg)gamt(l,m',n')
c                 *cexp(-i*m*eta),  eta = gamma+alpha'
c     lam lt lam1x, lam' lt lam2x such that m(lam) lt l0, n(lam) lt l0
c     gam = (-)**m c_l,n+m*xnlm, gamt = (2l+1)*c_ln/xnlm,
c     gamtl = gamt*tl

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={nlm.h
      save /nlm/
      common /nlm/ xnlm(ltot+1,mtot+1)
c= nlm.h}
c={lambda.h
c     common /lambda/
c    4   mlam(lamtot), 	!mu for each lambda
c    5   nlam(lamtot),	!nu for each lambda
c    1   lamx, 		!max lambda in problem
c    2   laml0x, 	!max lambda for vectors involving absorbing atom
c    3   mmaxp1, nmax 	!max mu in problem + 1, max nu in problem
      common /lambda/ mlam(lamtot), nlam(lamtot), lamx, laml0x,
     1                mmaxp1, nmax
c= lambda.h}
c={clmz.h
      save /clmz/
      complex*16 clmi
      common /clmz/ clmi(ltot+1,mtot+ntot+1,legtot)
c= clmz.h}
c={fmatrx.h
      complex*16 fmati
      common /fmatrx/ fmati(lamtot,lamtot,legtot)
c= fmatrx.h}
c={rotmat.h
      save /rotmat/
      common /rotmat/ dri(ltot+1,2*mtot+1,2*mtot+1,legtot+1)
c= rotmat.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}

      complex*16 cam, camt, cterm, tltl
      complex*16 gam(ltot+1,mtot+1,ntot+1),
     1           gamtl(ltot+1,mtot+1,ntot+1), tl

c     calculate factors gam and gamtl
      iln = 1
      ilx = lmax(ie,ipot(ilegp)) + 1
      do 30  il = iln, ilx
         ll = il - 1
c        do j-average t-matrix
         tl = (exp(2*coni*ph(ie,-ll,ipot(ilegp))) - 1) / (2*coni)
         tltl = (exp(2*coni*ph(ie,ll,ipot(ilegp))) - 1) / (2*coni)
         tltl = tl * (ll+1) + tltl * ll
         lam12x = max (lam1x, lam2x)
         do 20  lam = 1, lam12x
            m = mlam(lam)
            if (m .lt. 0)  goto 20
            im = m+1
            if (im .gt. il)  goto 20
            in = nlam(lam) + 1
            imn = in + m
            if (lam .gt. lam1x)  goto 10
            cam = xnlm(il,im) * (-1)**m
            if (imn .le. il)  gam(il,im,in) = cam * clmi(il,imn,ileg)
            if (imn .gt. il)  gam(il,im,in) = 0
   10       if (lam .gt. lam2x) goto 20
            camt = tltl / xnlm(il,im)
            gamtl(il,im,in) = camt * clmi(il,in,ilegp)
   20    continue
   30 continue

      do 60 lam1 = 1,lam1x
         m1 = mlam(lam1)
         in1 = nlam(lam1) + 1
         iam1 = abs(m1) + 1
         do 60  lam2 = 1, lam2x
            m2 = mlam(lam2)
            in2 = nlam(lam2) + 1
            iam2 = iabs(m2) + 1
            imn1 = iam1 + in1 - 1
            cterm = 0
            ilmin = max (iam1, iam2, imn1, in2, iln)
            do 40  il = ilmin, ilx
c              skip terms with mu > l (NB il=l+1, so mu=il is mu>l)
               if (abs(m1).ge.il .or. abs(m2).ge.il)  goto 40
               m1d = m1 + mtot+1
               m2d = m2 + mtot+1

               cterm = cterm + gam(il,iam1,in1)*gamtl(il,iam2,in2)
     1                         *dri(il,m1d,m2d,ilegp)

   40       continue
            if (eta(ileg) .ne. 0.0) then
               m1 = mlam(lam1)
               cterm = cterm * exp(-coni*eta(ileg)*m1)
            endif
c           Above was org coding, change to use eta(ilegp) as test
c           based on algebra check.  July 20, 1992, siz&jjr
c           Changed back with redifinition of eta(see rdpath.f)
c           which is more convinient in polarization case.
c           August 8,1993, ala.
c           if (eta(ilegp) .ne. 0.0) then
c              m1 = mlam(lam1)
c              cterm = cterm * exp(-coni*eta(ilegp)*m1)
c           endif
            fmati(lam1,lam2,ilegp) = cterm
   60 continue

c     test of fmati(lam,lam',ileg)
c     plot fmat(lam,lam') = csqrt((z/2)**(m1-m2))*fmat

      return
      end
      subroutine genfmt (ipr3, critcw, iorder, wnstar,
     1                ipol, ispin, le2, angks, elpty, evec, xivec, ptz,
     2            elnes,ipmin,ipmax,ipstep)   !KJ added this line  1-06
      implicit double precision (a-h, o-z)

c  altered by matt newville (jan 1999):
c  format of feff.bin changed to packed-ascii, and all writes changed.
c  altered by alex ankudinov(feb 2000); disabled use of paths in LDOS.
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/vers.h
      character*12 vfeff
c                       123456789012
      parameter (vfeff='Feff 8.50   ')
c= ../HEADERS/vers.h}
c={clmz.h
      save /clmz/
      complex*16 clmi
      common /clmz/ clmi(ltot+1,mtot+ntot+1,legtot)
c= clmz.h}
c={fmatrx.h
      complex*16 fmati
      common /fmatrx/ fmati(lamtot,lamtot,legtot)
c= fmatrx.h}
c={lambda.h
c     common /lambda/
c    4   mlam(lamtot), 	!mu for each lambda
c    5   nlam(lamtot),	!nu for each lambda
c    1   lamx, 		!max lambda in problem
c    2   laml0x, 	!max lambda for vectors involving absorbing atom
c    3   mmaxp1, nmax 	!max mu in problem + 1, max nu in problem
      common /lambda/ mlam(lamtot), nlam(lamtot), lamx, laml0x,
     1                mmaxp1, nmax
c= lambda.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}
c={nlm.h
      save /nlm/
      common /nlm/ xnlm(ltot+1,mtot+1)
c= nlm.h}
c={rotmat.h
      save /rotmat/
      common /rotmat/ dri(ltot+1,2*mtot+1,2*mtot+1,legtot+1)
c= rotmat.h}
      integer elnes,ipmin,ipmax,ipstep  !KJ added variables 1-06
      dimension evec(3), xivec(3)
      complex*16 ptz
      dimension ptz(-1:1, -1:1), lind(8)

      complex*16  rho(legtot), pmati(lamtot,lamtot,2)
      complex*16  pllp, ptrac, srho, prho, cfac
      complex*16  cchi(nex)
      complex*16  rkk(nex,8)
      complex*16  rkk2(nex,8,nspx)
      complex*16  eref2(nex,nspx), ph4, bmati
      dimension   ph4(nex,-ltot:ltot, nspx, 0:nphx)
      dimension   bmati(-mtot:mtot, 8, -mtot:mtot, 8)
      dimension   xk(nex), ckmag(nex)
      complex*16  ck(nex), ckp
      dimension   ffmag(nex)
      dimension   eps1(3), eps2(3), vec1(3), vec2(3)

      character*128 string
      character*512 slog
      logical done, wnstar

      integer ip !KJ local index that I added 1-06
      character*10 f1,f2 !KJ variable for opening feff.bin files - filename

c      padlib staff
       double precision phff(nex), amff(nex),  xkr(nex)
       integer  mpadx
       parameter (mpadx = 8)
       character*75 wfmt, atsym*2
       external atsym, cwig3j, istrln

c     Input flags:
c     iorder, order of approx in f-matrix expansion (see setlam)
c             (normal use, 2.  Do ss exactly regardless of iorder)

c     used for divide-by-zero and trig tests
       parameter (eps = 1.0e-16)
       external getxk, xstar

c     Read phase calculation input, data returned via commons
       call rdxsph (ne, ne1, ne3, npot, ihole, rnrmav, xmu, edge, ik0,
     1              em, eref2, iz, potlbl, ph4, rkk2, lmax, lmaxp1)
       call setkap (ihole, kinit, linit)
       ilinit = linit + 1

c
c      need to sum over spin-up and -down for |ispin|=1 (fix later)
       nsp = 1
       if (ispin.eq.1) nsp = nspx

       if (nsp.eq.1) then
c        for ispin=2 the variables already written into is=1 positions
         is = 1
         do 10 ie = 1, ne
  10     eref(ie) = eref2(ie,is)
         do 20 iph = 0, npot
         do 20 ie = 1, ne
         do 20 il = -lmax(ie, iph), lmax(ie, iph)
  20     ph(ie,il, iph) = ph4(ie, il, is, iph)
       else
c        average over two spin direction
         do 12 ie = 1, ne
  12     eref(ie) = (eref2(ie,1) + eref2(ie,nsp)) /2
!KJ  12     eref(ie) = (eref2(ie,1) + eref2(ie,2)) /2
         do 22 iph = 0, npot
         do 22 ie = 1, ne
         do 22 il = -lmax(ie, iph), lmax(ie, iph)
  22     ph(ie,il, iph) =(ph4(ie, il, 1,iph) + ph4(ie, il, nsp,iph)) /2
!KJ  22     ph(ie,il, iph) =(ph4(ie, il, 1,iph) + ph4(ie, il, 2,iph)) /2
       endif

c!KJ added loop over ip for ELNES calculations.  1-06
      do ip=ipmin,ipmax,ipstep
	    if (elnes.eq.1) call iniptz(ptz,ip,2)  !KJ Only change ptz for ELNES !!
            !KJ the call to iniptz changes the polarization matrix ptz
c           !KJ choose different filename for each spectrum.
            if(ip.eq.1) then
	      f1(1:10)='feff.bin  '
	      f2(1:10)='list.dat  '
	    elseif(ip.eq.10) then
	      f1(1:10)='feff10.bin'
	      f2(1:10)='list10.dat'
	    elseif(ip.gt.1.and.ip.lt.10) then
	      f1(1:5)='feff0'
	      f1(6:6)= char(48+ip)
	      f1(7:10)='.bin'
	      f2(1:5)='list0'
	      f2(6:6)= char(48+ip)
	      f2(7:10)='.dat'
	    else
	      stop 'crazy ip in ff2xmu'
	    endif
          !KJ the rest of this loop follows the old (non-elnes) scheme
       write(*,*) 'doing ip = ',ip

c     Open path input file (unit in) and read text .  Use unit 1.
       ntext  = 5
       open (unit=1, file='paths.dat', status='old', iostat=ios)
       call chopen (ios, 'paths.dat', 'genfmt')
       call rdhead (1, ntext , text, ltext)
       if (ntext  .le. 0)  then
          text (1) = ' '
       endif
c
c     Save indices of paths for use by ff2chi
c     Save indices of paths for use by ff2chi
       open (unit=2, file=f2, status='unknown', iostat=ios) !KJ changed 'list.dat' to f2
       call chopen (ios, f2, 'genfmt') !KJ id.  1-06
c     Put phase header on top of list.dat
       call wthead (2, ntext , text )
       write(2, 125)
 125   format (1x, 71('-'))
       write(2, 135)
 135   format ('  pathindex     sig2   amp ratio    ',
     1      'deg    nlegs  r effective')

c     Open nstar.dat if necessary
       if (wnstar)  then
          open (unit=4,file='nstar.dat', status='unknown', iostat=ios)
          call chopen (ios, 'nstar.dat', 'genfmt')
          write(4,'(1x,a,f8.4)' ) ' polarization', evec
          write(4,'(1x,a)' ) ' npath     n*'
       endif

c     Set crit0 for keeping feff.dat's
       if (ipr3 .le. 0)  crit0 = 2*critcw/3
c     Make a header for the running messages.
       write(slog, 155) critcw
 155   format ('    Curved wave chi amplitude ratio', f7.2, '%')
       call wlog(slog)
       if (ipr3 .le. 0)  then
         write(slog,165) crit0
         call wlog(slog)
       endif
 165   format ('    Discard feff.dat for paths with cw ratio <',
     1         f7.2, '%')
       write(slog,195)
 195   format ('    path  cw ratio     deg    nleg  reff')
       call wlog(slog)

c     open feff.bin for storing path info
c     for now, use double precision.  After it's working, try
c     single precision.
c     Use single precision for all fp numbers in feff.bin
c!KJ replaced by next lines      open (unit=3, file='feff.bin', status='unknown', iostat=ios)
c!KJ idem      call chopen (ios, 'feff.bin', 'genfmt')
      open (unit=3, file=f1, status='unknown', iostat=ios) !KJ f1  1-06
      call chopen (ios, f1 , 'genfmt') !KJ introduced f1
c     put label line in feff.bin so other programs know it really
c     is a feff.bin file
       string = '#_feff.bin v03: ' // vfeff
       jstr   = istrln(string)
       write(3, '(a)')  string(1:jstr)

c     save stuff that is the same for all paths
c     header, ck, central atom phase shifts
       write(3, '(a2,6(1x,i4))') '#_',
     $      npot, ne, mpadx

c     Misc stuff from phase.bin and genfmt call
 345   format(a2,3(1x,i7), 3(1x,g14.7))
       write(3, 345) '#&', ihole, iorder, ilinit, rnrmav, xmu, edge
       do 380 i = 0, npot
          if (potlbl(i).eq.' ') potlbl(i)  = atsym(iz(i))
          if (potlbl(i).eq.' ') potlbl(i)  = 'null'
 380   continue
 395   format('(',i3,'(1x,a6),',i3,'(1x,i3))')
       write(wfmt, 395) npot+1, npot+1
       write(string,wfmt) (potlbl(i),i=0,npot) , (iz(i),i=0,npot)
       jstr = istrln(string)
       write(3, '(a2,a)') '#@',string(:jstr)

c     Central atom phase shifts
      ll = linit+1
      if (kinit.lt.0) ll = -ll
      call wrpadx(3,mpadx, ph(1,ll, 0),ne)

c     Set nlm factors in common /nlm/ for use later
      call snlm (ltot+1, mtot+1)

c     Make xk and ck array for later use
       do 850  ie = 1, ne
c        real momentum (k)
         xk(ie) = getxk (dble(em(ie)) - edge)
c        complex momentum (p)
         ck(ie) = sqrt (2*(em(ie) - eref(ie)))
         ckmag(ie) = abs(ck(ie))
         xkr(ie) = real(xk(ie))
 850   continue
       call wrpadx(3,mpadx, ck,ne)
       call wrpadd(3,mpadx, xkr,ne)

c     While not done, read path, find feff.
       npath  = 0
       ntotal = 0
       nused  = 0
       xportx = -1
 1000  continue

c        Read current path
         call rdpath (1, done, ipol)
         icalc = iorder
         if (.not.done)  then
            npath = npath + 1
            ntotal = ntotal + 1
            if (wnstar)  then
c              should be ipol=1
               do 1150 ic =1,3
                  vec1(ic) = rat(ic,1) - rat(ic,0)
                  vec2(ic) = rat(ic,nleg-1) - rat(ic,0)
                  eps1(ic) = evec(ic)
 1150          continue
               if (elpty.ne.0.0) then
                  eps2(1) = xivec(2)*evec(3)-xivec(3)*evec(2)
                  eps2(2) = xivec(3)*evec(1)-xivec(1)*evec(3)
                  eps2(3) = xivec(1)*evec(2)-xivec(2)*evec(1)
               endif
               ndeg = nint (deg)
               xxstar = xstar (eps1, eps2, vec1, vec2, ndeg, elpty)
               write(4,'(1x,i6,f10.3)')  npath, xxstar
            endif

c        Need reff
         reff = 0
         do 1200  i = 1, nleg
            reff = reff + ri(i)
 1200    continue
         reff = reff/2

c        Set lambda for low k
         call setlam (icalc, 1)

c        Calculate and store rotation matrix elements
         do 1300  isc = 1, nleg
            call rot3i (lmaxp1, mmaxp1, isc)
 1300    continue
         if (ipol.gt.0)  then
c           one more rotation in polarization case
c           NEED MORE rot3j FOR CENTRAL ATOM ( l \pm 1 )
            call rot3i (ilinit+1, ilinit+1, nleg+1)
         endif

c        Start cycle over spin
         do ie = 1, ne
           cchi(ie) = 0
         enddo
         do is = 1, nsp
           if (nsp.eq.1) then
             call mmtr(bmati, ipol, ispin, le2, angks, ptz, lind)
           else
             call mmtr(bmati, ipol, is, le2, angks, ptz, lind)
           endif
           do 110 ie = 1, ne
 110       eref(ie) = eref2(ie,is)
           do 120 iph = 0, npot
           do 120 ie = 1, ne
           do 120 il = -lmax(ie, iph), lmax(ie, iph)
 120       ph(ie,il, iph) = ph4(ie, il, is, iph)
           do 130 ie = 1, ne
           do 130 kdif = 1, 8
 130       rkk(ie,kdif) = rkk2(ie,kdif,is)
           do 140 ie = 1, ne
 140       ck(ie) = sqrt (2* (em(ie) - eref(ie)))
c
c        Big energy loop
         do 5000  ie = 1, ne
c           complex rho
            do 2010  ileg = 1, nleg
               rho(ileg) = ck(ie) * ri(ileg)
 2010       continue
c           if ck is zero, xafs is undefined.  Make it zero and jump
c           to end of calc part of loop.
            if (abs(ck(ie)) .le. eps)  then
               cchi(ie) = cchi(ie) + 0
               write(slog,2055)  ie, ck(ie)
 2055          format (' genfmt: ck=0.  ie, ck(ie)', i5, 1p, 2e14.5)
               call wlog(slog)
               goto 4990
            endif
c           Calculate and store spherical wave factors c_l^(m)z^m/m!
c           in a matrix clmi(il,im,ileg), ileg=1...nleg.
c           Result is that common /clmz/ is updated for use by fmtrxi.
c
c           zero clmi arrays
            do 2100  ileg = 1, legtot
               do 2100 im = 1, mtot+ntot+1
                  do 2100  il = 1, ltot+1
                     clmi(il,im,ileg) = 0
 2100       continue
            mnmxp1 = mmaxp1 + nmax
            do 2150  ileg = 1, nleg
               isc0 = ileg-1
               if (isc0.eq.0) isc0=nleg
               isc1 = ileg
               lxp1 = max (lmax(ie,ipot(isc0))+1, lmax(ie,ipot(isc1))+1)
               mnp1 = min (lxp1, mnmxp1)
               call sclmz (rho, lxp1, mnp1, ileg)
 2150       continue

c           Calculate and store scattering matrices fmati.
c           First matrix
            call fmtrxi (lamx, laml0x, ie, 2, 1)
c           Last matrix if needed
            if (nleg .gt. 2)  then
               call fmtrxi (laml0x, lamx, ie, nleg, nleg-1)
            endif
c           Intermediate scattering matrices
            do 2200  ilegp = 2, nsc-1
               ileg = ilegp + 1
               call fmtrxi (lamx, lamx, ie, ileg, ilegp)
 2200       continue

c           Big matrix multiplication loops.
c           Calculates trace of matrix product
c           M(1,N) * f(N,N-1) * ... * f(3,2) * f(2,1), as in reference.
c           We will calculate the trace over lambda_N, working from
c           right to left.
c           Use only 2 pmati arrays, alternating indp (index p)
c           1 and 2.

c           to start f(2,1) -> pmat(1)
            indp = 1
            do 2250 lmp = 1, laml0x
            do 2250 lm = 1, lamx
               pmati(lm,lmp,indp)= fmati(lm,lmp,1)
 2250       continue

c           f(N,N-1) * ... * f(3,2) * [f(2,1)]
c           Term in [] is pmat(1)
            do 2900 isc = 2, nleg-1
c              indp is current p matrix, indp0 is previous p matrix
               indp = 2 - mod(isc,2)
               indp0 = 1 + mod(indp,2)
               do 2850  lmp = 1, laml0x
               do 2850  lm = 1, lamx
                  pllp=0
                  do 2800 lmi = 1, lamx
                     pllp = pllp +
     1                    fmati(lm,lmi,isc)*pmati(lmi,lmp,indp0)
 2800             continue
 2850             pmati(lm,lmp,indp) = pllp
 2900       continue

c           srho=sum pr(i), prho = prod pr(i)
            srho=0
            prho=1
            do 3200  ileg = 1, nleg
               srho = srho + rho(ileg)
               prho = prho * rho(ileg)
 3200       continue

c           Termination matrix, fmati(...,nleg)
c           Polarization enters only this matrix
c           this will fill fmati(...,nleg) in common /fmtrxi/
            call mmtrxi( rkk, laml0x, bmati, ie, 1, nleg, lind)

c           Final trace over matrix
            ptrac=0
            do 4400  lm = 1, laml0x
            do 4400  lmp = 1, laml0x
               ptrac = ptrac + fmati(lm,lmp,nleg) * pmati(lmp,lm,indp)
 4400       continue

c           Calculate xafs
c           Complex chi (without 2kr term)
c           ipot(nleg) is central atom
c           cdel1 = exp(2*coni*ph(ie,ilinit+1,0))
c           central atom phase shift are included in normalized
c           reduced matrix elements rkk(....)
            cfac = exp(coni*(srho-2*xk(ie)*reff)) / prho

c           now factor 1/(2*l0+1) is inside termination matrix
c           cchi(ie) = ptrac * cfac/(2*l0+1)
            if (nsp.eq.2 .and. is.eq.1) cfac = -cfac
            cchi(ie) = cchi(ie) + ptrac * cfac
c       write(7,5) xk(ie), -12*dimag(cchi(ie)*exp(coni*2*xk(ie)*reff))
c  5         format (3f13.5)

c           When ck(ie)=0, xafs is set to zero.  Calc above undefined.
c           Jump to here from ck(ie)=0 test above.
 4990       continue

 5000    continue
c        end of energy loop
         enddo
c        end of loop over spins

c        Make importance factor, deg*(integral (|chi|*d|p|))
c        make ffmag (|chi|)
c        xport   importance factor
         do 6810  ie = 1, ne1
            if (nsp.eq.2) then
              eref(ie) = (eref2(ie,1) + eref2(ie,nsp)) /2
!KJ              eref(ie) = (eref2(ie,1) + eref2(ie,2)) /2
              ck(ie) = sqrt (2* (em(ie) - eref(ie)))
            endif
            ckp = ck(ie)
            xlam0 = dimag(ck(ie)) - dimag(ckp)
            ffmag(ie) = abs( cchi(ie) * exp(2*reff*xlam0) )
 6810    continue

c        integrate from edge (ik0) to ne
         nemax = ne1 - ik0 + 1
         call trap (ckmag(ik0), ffmag(ik0), nemax, xport)
         xport = abs(deg*xport)
         if (xportx.le.0)  xportx = xport
         crit = 100 * xport / xportx
c       use line below to disable importance factor (e.g. for dichroism)
c        crit = crit0+1

c        Write path data to feff.bin if we need it.
         if (ipr3 .ge. 1  .or.  crit .ge. crit0)  then
c           write path info
 7225       format('(i6,1x,i3,1x,f7.3,1x,f11.7,1x,e15.4,',i3,'(1x,i2))') !KJ  1-06
c 7225       format('(i6,1x,i3,1x,f7.3,1x,f11.7,1x,f9.4,',i3,'(1x,i2))') !KJ original code
            write(wfmt, 7225) nleg
            write(string,wfmt) ipath, nleg, deg, reff*bohr,
     $           crit, (ipot(i),i=1, nleg)
            jstr = istrln(string)
            write(3,'(a2,a)') '##',string(:jstr)
            call wrpadd(3,mpadx, rat(1,1),3*nleg)
            call wrpadd(3,mpadx, beta,nleg)
            call wrpadd(3,mpadx, eta,nleg)
            call wrpadd(3,mpadx, ri,nleg)
            phffo = 0
            do 7700  ie = 1, ne
               phff(ie) = 0
               if (abs(cchi(ie)) .ge. eps) then
                  phff(ie) = atan2 (dimag(cchi(ie)),
     $                 dble(cchi(ie)))
               end if

c  remove 2 pi jumps in phase
               if (ie.gt.1) call pijump (phff(ie), phffo)
               phffo    = phff(ie)
               amff(ie) = dble(abs(cchi(ie)))
 7700       continue
            call wrpadd(3,mpadx, amff,ne)
            call wrpadd(3,mpadx, phff,ne)

c           Put feff.dat and stuff into list.dat
c           zero is debye-waller factor column
            write(2,8215) ipath, zero, crit, deg, nleg, reff*bohr
c 8215       format(1x, i8, f12.5, 2f10.3, i6, f9.4) !KJ original code
 8215       format(1x, i8, f12.5, e15.4, f10.3, i6, f9.4) !KJ  1-06

c           Tell user about the path we just did
            write(slog, 8225) ipath, crit, deg, nleg, reff*bohr
c 8225       format (3x, i4, 2f10.3, i6, f9.4) !KJ original code
8225       format (3x, i4, e15.4, f10.3, i6, f9.4) !KJ    1-06
            call wlog(slog)
            nused = nused+1
         else
c           path unimportant, tell user
            write(slog, 8235) ipath, crit, deg, nleg, reff*bohr
 8235       format (3x, i4, 2f10.3, i6, f9.4, ' neglected')
            call wlog(slog)
         endif
c  goto next path
         goto 1000
c  done with loop over paths
       end if
c     close paths.dat, list.dat, feff.bin, nstar.dat
       close (unit=1)
       close (unit=2)
       close (unit=3)
       if (wnstar) close (unit=4)
       write(slog,'(1x,i4,a,i4,a)') nused,' paths kept, ',
     $     ntotal,' examined.'
       call wlog(slog)

       enddo  !KJ end of new loop over ptz tensor "do ip = ..."

       return
       end
      subroutine mmtr( bmati, ipol, ispin, le2, angks, ptz, lind)
c     calculates the part of matrix M which does not depend on energy
c     point.( see Rehr and Albers paper)
c     for path expansion always neglect spin-flip processes
c     to simplify calculations; (bmati does not have spin indices)

      implicit double precision (a-h, o-z)

c     all commons are inputs
c     Inputs from common:
c        kinit: quantum number kappa for initial orbital
c        rotation matrix for ilegp
c        path data, eta(ilegp) and ipot(ilegp)
c        mtot,l0
c        polarization data : ipol, ispin, ptz
c     Output:  bmati(...)

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={rotmat.h
      save /rotmat/
      common /rotmat/ dri(ltot+1,2*mtot+1,2*mtot+1,legtot+1)
c= rotmat.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}
      complex*16 ptz
      dimension ptz(-1:1, -1:1)

      complex*16 bmati, bmat
      dimension bmati(-mtot:mtot, 1:8, -mtot:mtot, 1:8)
      dimension bmat(-lx:lx,0:1,8, -lx:lx,0:1,8)
      dimension kind(8), lind(8)
      logical ltrace

      do 10 i = 1,8
      do 10 k = -mtot,mtot
      do 10 j = 1,8
      do 10 l = -mtot,mtot
         bmati(l,j,k,i)=0.0d0
  10  continue

      ltrace = .false.
      call bcoef (kinit, ipol, ptz, le2, ltrace, ispin, angks,
     1            kind, lind, bmat)
      is = 0
      if (ispin.eq.1) is = nspx - 1

c     ilinit = initial orb. momentum + 1.
      lxx = min(mtot,ilinit)

c     set indices for bmati (no indentation)
      do 60 mu1 = -lxx,lxx
      mu1d = mu1+mtot+1
      do 50 mu2 = -lxx,lxx
      mu2d = mu2+mtot+1
      if (ipol.ne.0) then
        do 40 k1 = 1,8
        do 40 k2=  1,8
          l1 = lind(k1) + 1
          l2 = lind(k2) + 1
          do 35 m1 = -lind(k1), lind(k1)
          do 35 m2 = -lind(k2), lind(k2)
            m1d = m1 + mtot+1
            m2d = m2 + mtot+1
            bmati(mu1,k1, mu2,k2) =bmati(mu1,k1, mu2,k2) +
     1      bmat(m1,is,k1,m2,is,k2)*exp(-coni*(eta(nsc+2)*m2+eta(0)*m1))
     1        * dri(l1,mu1d,m1d,nsc+2) * dri(l2,m2d,mu2d,nleg)
c           dri(nsc+2)  is angle between z and leg1
c           dri(nsc+1)  is angle between last leg and z
c           eta(0)      is gamma between eps and rho1,
c           eta(nsc+2)  is alpha between last leg and eps
   35     continue
   40   continue
      else
c       ipol=0 and bmat is diagonal in k1,k2 and LS L'S'
c       and 2 rotation matrices can be combined to 1
        do 140 k1 = 1,8
          l1 = lind(k1) + 1
          if (l1.gt.0) then
            m1 = 0
            m1d = m1 + mtot+1
            bmati(mu1,k1, mu2,k1) =bmati(mu1,k1, mu2,k1) +
     1        bmat(m1,is,k1,m1,is,k1) * dri( l1, mu1d, mu2d, nsc+1)
c           dri(nsc+1)  is angle between last leg and first leg
          endif
  140   continue
      endif
   50 continue
   60 continue

      return
      end
      subroutine mmtrxi ( rkk, lam1x, bmati, ie, ileg, ilegp, lind)
c     calculates matrix M in Rehr,Albers paper.
c     in polarization case
      implicit double precision (a-h, o-z)

c     all commons except for /fmat/ are inputs

c     inputs:
c       lam1x:  limits on lambda and lambda'
c       ie:  energy grid points
c       ileg, ilegp: leg and leg'
c
c     Inputs from common:
c        phases, use ph(ie,...,ilegp), and lmax(ie,ilegp)
c        lambda arrays
c        rotation matrix for ilegp
c        clmz for ileg and ilegp
c        path data, eta(ilegp) and ipot(ilegp)
c        xnlm array
c
c     Output:  fmati(...,ilegp) in common /fmatrx/ is set for
c              current energy point.

c     calculate scattering amplitude matrices
c     f(lam,lam') = sum_l tl gam(l,m,n)dri(l,m,m',ileg)gamt(l,m',n')
c                 *cexp(-i*m*eta),  eta = gamma+alpha'
c     lam lt lam1x, lam' lt lam2x such that m(lam) lt l0, n(lam) lt l0
c     gam = (-)**m c_l,n+m*xnlm, gamt = (2l+1)*c_ln/xnlm,
c     gamtl = gamt*tl

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={nlm.h
      save /nlm/
      common /nlm/ xnlm(ltot+1,mtot+1)
c= nlm.h}
c={lambda.h
c     common /lambda/
c    4   mlam(lamtot), 	!mu for each lambda
c    5   nlam(lamtot),	!nu for each lambda
c    1   lamx, 		!max lambda in problem
c    2   laml0x, 	!max lambda for vectors involving absorbing atom
c    3   mmaxp1, nmax 	!max mu in problem + 1, max nu in problem
      common /lambda/ mlam(lamtot), nlam(lamtot), lamx, laml0x,
     1                mmaxp1, nmax
c= lambda.h}
c={clmz.h
      save /clmz/
      complex*16 clmi
      common /clmz/ clmi(ltot+1,mtot+ntot+1,legtot)
c= clmz.h}
c={fmatrx.h
      complex*16 fmati
      common /fmatrx/ fmati(lamtot,lamtot,legtot)
c= fmatrx.h}
c={rotmat.h
      save /rotmat/
      common /rotmat/ dri(ltot+1,2*mtot+1,2*mtot+1,legtot+1)
c= rotmat.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}

      complex*16 cam, camt, tltl, bmati
      dimension bmati(-mtot:mtot, 1:8, -mtot:mtot, 1:8), lind(8)
      complex*16  rkk(nex,8)
      complex*16 gam(ltot+1,mtot+1,ntot+1),
     1           gamtl(ltot+1,mtot+1,ntot+1)

c     calculate factors gam and gamtl

c     set limits for orbital momentum
      lmn = ltot
      lmx = 0
      do 10 k1 = 1,8
        if (lind(k1).gt.lmx) lmx = lind(k1)
        if (lind(k1).lt.lmn .and. lind(k1).ge.0) lmn = lind(k1)
  10  continue
      iln = lmn + 1
      ilx = lmx + 1

      do 30  il = iln, ilx
         tltl = 2*il - 1
         do 20  lam = 1, lam1x
            m = mlam(lam)
            if (m .lt. 0)  goto 20
            im = m+1
            if (im .gt. il)  goto 20
            in = nlam(lam) + 1
            imn = in + m
            if (lam .gt. lam1x)  goto 20
            cam = xnlm(il,im) * (-1)**m
            if (imn .le. il)  gam(il,im,in) = cam * clmi(il,imn,ileg)
            if (imn .gt. il)  gam(il,im,in) = 0
            camt = tltl / xnlm(il,im)
            gamtl(il,im,in) = camt * clmi(il,in,ilegp)
   20    continue
   30 continue

      do 60 lam1 = 1,lam1x
         m1 = mlam(lam1)
         in1 = nlam(lam1) + 1
         iam1 = abs(m1) + 1
         do 50  lam2 = 1, lam1x
            m2 = mlam(lam2)
            in2 = nlam(lam2) + 1
            iam2 = abs(m2) + 1
            fmati(lam1,lam2,ilegp) = 0.0d0

            do 40 k1 = 1, 8
            do 40 k2 = 1, 8
               l1 = lind(k1) + 1
               l2 = lind(k2) + 1
               if (l1.gt.0.and.l2.gt.0 .and. iam1.le.l1.and.iam2.le.l2)
     1           fmati(lam1,lam2,ilegp) = fmati(lam1,lam2,ilegp) +
     2           bmati(m1,k1, m2,k2) * rkk(ie,k1) * rkk(ie,k2) *
     3           gam( l1, iam1, in1) * gamtl( l2, iam2, in2)
   40       continue
            fmati(lam1,lam2,ilegp) = fmati(lam1,lam2,ilegp) *
     1      exp(-coni*eta(ileg)*m1)
   50    continue
   60 continue

      return
      end
      subroutine rdpath (in, done, ipol)
      implicit double precision (a-h, o-z)
      logical done

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}

      complex*16  alph, gamm
      dimension  alpha(0:legtot), gamma(legtot)
      character*512 slog
c#mn
       external dist

      read(in,*,end=200)  ipath, nleg, deg
      if (nleg .gt. legtot)  then
         write(slog,'(a,2i6)')
     1         ' nleg .gt. legtot, nleg, legtot ', nleg, legtot
         call wlog(slog)
         call wlog(' ERROR')
         goto 200
      endif
c     skip label (x y z ipot rleg beta eta)
      read(in,*)
      do 20  ileg = 1, nleg
         read(in,*,end=999)  (rat(j,ileg),j=1,3), ipot(ileg),
     1                       potlbl(ipot(ileg))
c        convert to code units
         do 10  j = 1, 3
            rat(j,ileg) = rat(j,ileg)/bohr
   10    continue
         if (ipot(ileg) .gt. npot)  then
            write(slog,'(a,3i8)')
     1              ' ipot(ileg) too big, ipot, ileg, npot ',
     1               ipot(ileg), ileg, npot
            call wlog(' ERROR')
            goto 200
         endif
   20 continue
      nsc = nleg-1

c     We need the 'z' atom so we can use it below.  Put
c     it in rat(nleg+1).  No physical significance, just a handy
c     place to put it.
      if (ipol.gt.0) then
         rat(1,nleg+1) = rat(1,nleg)
         rat(2,nleg+1) = rat(2,nleg)
         rat(3,nleg+1) = rat(3,nleg) + 1.0
      endif

c     add rat(0) and ipot(0) (makes writing output easier)
      do 22 j = 1, 3
         rat(j,0) = rat(j,nleg)
   22 continue
      ipot(0) = ipot(nleg)

      nangle = nleg
      if (ipol.gt.0) then
c        in polarization case we need one more rotation
         nangle = nleg + 1
      endif
      do 100  j = 1, nangle

c        for euler angles at point i, need th and ph (theta and phi)
c        from rat(i+1)-rat(i)  and  thp and php
c        (theta prime and phi prime) from rat(i)-rat(i-1)
c
c        Actually, we need cos(th), sin(th), cos(phi), sin(phi) and
c        also for angles prime.  Call these  ct,  st,  cp,  sp

c        i = (j)
c        ip1 = (j+1)
c        im1 = (j-1)
c        except for special cases...
         ifix = 0
         if (j .eq. nsc+1)  then
c           j+1 'z' atom, j central atom, j-1 last path atom
            i = 0
            ip1 = 1
            if (ipol.gt.0) then
               ip1 = nleg+1
            endif
            im1 = nsc

         elseif (j .eq. nsc+2)  then
c           j central atom, j+1 first path atom, j-1 'z' atom
            i = 0
            ip1 = 1
            im1 = nleg+1
            ifix = 1
         else
            i = j
            ip1 = j+1
            im1 = j-1
         endif

         x = rat(1,ip1) - rat(1,i)
         y = rat(2,ip1) - rat(2,i)
         z = rat(3,ip1) - rat(3,i)
         call trig (x, y, z, ctp, stp, cpp, spp)
         x = rat(1,i) - rat(1,im1)
         y = rat(2,i) - rat(2,im1)
         z = rat(3,i) - rat(3,im1)
         call trig (x, y, z, ct, st, cp, sp)

c        Handle special case, j=central atom, j+1 first
c        path atom, j-1 is 'z' atom.  Need minus sign
c        for location of 'z' atom to get signs right.
         if (ifix .eq. 1)  then
            x = 0
            y = 0
            z = 1.0
            call trig (x, y, z, ct, st, cp, sp)
            ifix = 0
         endif

c        cppp = cos (phi prime - phi)
c        sppp = sin (phi prime - phi)
         cppp = cp*cpp + sp*spp
         sppp = spp*cp - cpp*sp
         phi  = atan2(sp,cp)
         phip = atan2(spp,cpp)

c        alph = exp(i alpha)  in ref eqs 18
c        beta = cos (beta)
c        gamm = exp(i gamma)
         alph = -(st*ctp - ct*stp*cppp - coni*stp*sppp)
         beta(j) = ct*ctp + st*stp*cppp
c        watch out for roundoff errors
         if (beta(j) .lt. -1) beta(j) = -1
         if (beta(j) .gt.  1) beta(j) =  1
         gamm = -(st*ctp*cppp - ct*stp + coni*st*sppp)
         call arg(alph,phip-phi,alpha(j))
         beta(j) = acos(beta(j))
         call arg(gamm,phi-phi,gamma(j))
c       Convert from the rotation of FRAME used before to the rotation
c       of VECTORS used in ref.
         dumm = alpha(j)
         alpha(j) =  pi- gamma(j)
         gamma(j) =  pi- dumm

         if (j .le. nleg)  then
            ri(j) = dist (rat(1,i), rat(1,im1))
         endif
  100 continue

c     Make eta(i) = alpha(i-1) + gamma(i).
c     We'll need alph(nangle)=alph(0)
      alpha(0) = alpha(nangle)
      do 150  j = 1, nleg
         eta(j) = alpha(j-1) + gamma(j)
  150 continue
      if (ipol.gt.0) then
         eta(0) = gamma(nleg+1)
         eta(nleg+1) = alpha(nleg)
      endif

c     eta and beta in radians at this point.
      done = .false.
      return

c     If no more data, tell genfmt we're done
  200 continue
      done = .true.
      return

c     If unexpected end of file, die
  999 continue
      call wlog(' Unexpected end of file')
      call par_stop('ERROR')
      end
      subroutine trig (x, y, z, ct, st, cp, sp)
      implicit double precision (a-h, o-z)
c     returns cos(theta), sin(theta), cos(phi), sin(ph) for (x,y,z)
c     convention - if x=y=0 and z>0, phi=0, cp=1, sp=0
c                  if x=y=0 and z<0, phi=180, cp=-1,sp=0
c                - if x=y=z=0, theta=0, ct=1, st=0
      parameter (eps = 1.0e-6)
      r = sqrt (x**2 + y**2 + z**2)
      rxy = sqrt (x**2 + y**2)
      if (r .lt. eps)  then
         ct = 1
         st = 0
      else
         ct = z/r
         st = rxy/r
      endif
      if (rxy .lt. eps)  then
         cp = 1
         if (ct .lt. 0) cp = -1
         sp = 0
      else
         cp = x / rxy
         sp = y / rxy
      endif
      return
      end
      subroutine arg(c,fi,th)
      implicit double precision (a-h, o-z)
      complex*16  c
      parameter (eps = 1.0e-6)
      x = dble(c)
      y = dimag(c)
      if (abs(x) .lt. eps) x = 0
      if (abs(y) .lt. eps) y = 0
      if (abs(x) .lt. eps  .and.  abs(y) .lt. eps) then
        th = fi
      else
        th = atan2(y,x)
      endif
      return
      end
      subroutine regenf (mfeff, ipr5, critcw, iorder, wnstar,
     1            ipol, ispin, le2, angks, elpty, evec, xivec, ptz,
     2            elnes,ipmin,ipmax,ipstep)   !KJ added this line   1-06

      implicit double precision (a-h, o-z)

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}

      integer elnes,ipmin,ipmax,ipstep  !KJ added these variables 1-06

cc    global.dat
c       configuration average
        integer nabs, iphabs
c       global polarization data
        integer  ipol, ispin, le2
        double precision evec(3), xivec(3), spvec(3), elpty,angks,rclabs
        complex*16 ptz(-1:1, -1:1)
cc    mod5.inp
        integer  mfeff, ipr5, iorder
        logical  wnstar
        double precision critcw

c     Local stuff
      character*512 slog

c     standard formats for string, integers and real numbers
  10  format(a)
  20  format (20i4)
  30  format (6f13.5)

cc    read global.inp
      open (file='global.dat', unit=3, status='unknown',iostat=ios)
c       configuration average data
        read  (3, 10) slog
        read  (3, 45) nabs, iphabs, rclabs
  45    format ( 2i8, f13.5)
c       global polarization data
        read  (3,10)   slog
        read  (3, 50)  ipol, ispin, le2, elpty, angks
  50    format ( 3i5, 2f12.4)
        read  (3, 10) slog
        do 60 i = 1,3
          read  (3,30) evec(i), xivec(i), spvec(i)
  60    continue
        read  (3, 10) slog
        do 70 i = -1, 1
          read (3,30) a1, b1, a2, b2, a3, b3
          ptz(-1,i)= cmplx(a1,b1)
          ptz(0,i) = cmplx(a2,b2)
          ptz(1,i) = cmplx(a3,b3)
  70    continue
      close(3)
c     read mod5.inp
      open (file='mod5.inp', unit=3, status='old',iostat=ios)
        read (3,10)  slog
        read (3,180)  mfeff, ipr5, iorder, critcw, wnstar
  180   format ( 2i4, i8, f13.5, L5)
      close(3)

c  !KJ Next section added to read ELNES variables     1-06
c     read eels.inp
      elnes=0
      open(file='eels.inp',unit=3,status='old',err=900)
        read(3,*,err=900,end=900)
	read(3,20,err=900,end=900) elnes
        read(3,*,err=900,end=900)
        read(3,*,err=900,end=900)
	read(3,*,err=900,end=900)
	read(3,20,err=900,end=900) ipmin,ipstep,ipmax
      close(3)
      goto 901
900   continue
      elnes=0
901   continue
      if(elnes.eq.0) then
        ipstep=1
	ipmax=1
	ipmin=1
      endif

c  !KJ end my changes

      return
      end
      subroutine rot3i (lxp1, mxp1, ileg)
      implicit double precision (a-h,o-z)

c     input:  lxp1, mxp1, ileg (lmax+1, mmax+1)
c             also beta(ileg) used from common /pdata/
c     output: dri(...ileg) in common /rotmat/

c     subroutine rot3 calculates rotation matrices for l = 0,lxp1-1

c     subroutine rot3 calculates the beta dependence of rotation
c     matrix elements using recursion of an iterated version of
c     formula (4.4.1) in edmonds.
c
c     first written:(september 17,1986) by j. mustre
c     version 2  (17 sep 86)
c     version 3  (22 feb 87) modified by j. rehr
c     version for genfmt, modified by s. zabinsky, Sept 1991
c     Initialized dri0.  Some elements may be used before being
c        initialized elsewhere -- rot3i needs to be carefully
c        checked.  S. Zabinsky, April 1993
c
c******************** warning******************************************
c     ltot must be at least lxp1 or overwriting will occur
c     nmax must be at least nm or overwriting will occur
c----------------------------------------------------------------------
c     notation dri0(l,m,n) =  drot_i(l'm'n')
c     l = l'+1, n' = n-l, m' = m-l, primes denoting subscripts
c     thus dri0(1,1,1) corresponds to the rotation matrix with
c     l' = 0, and n' and m' = 0; dri0(3,5,5) : l' = 2,n' = 2,m' = 2.
c--------------------------------------------------------------------

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={rotmat.h
      save /rotmat/
      common /rotmat/ dri(ltot+1,2*mtot+1,2*mtot+1,legtot+1)
c= rotmat.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}
c     dri0 is larger than needed for genfmt, but necessary for
c     this calculation algorithm.  Copy result into smaller
c     dri arrays (in common) at end of this routine.
      dimension  dri0 (ltot+1, 2*ltot+1, 2*ltot+1)

c     initialize dri0
      do 200 il = 1, ltot+1
         do 200 im = 1, 2*ltot+1
            do 200 in = 1, 2*ltot+1
               dri0(il,im,in) = 0
  200 continue

      nm = mxp1
      ndm = lxp1+nm-1
      xc = cos(beta(ileg)/2)
      xs = sin(beta(ileg)/2)
      s = sin(beta(ileg))
      dri0(1,1,1) = 1
      dri0(2,1,1) = xc**2
      dri0(2,1,2) = s/sqrt(2.0d0)
      dri0(2,1,3) = xs**2
      dri0(2,2,1) = -dri0(2,1,2)
      dri0(2,2,2) = cos(beta(ileg))
      dri0(2,2,3) = dri0(2,1,2)
      dri0(2,3,1) = dri0(2,1,3)
      dri0(2,3,2) = -dri0(2,2,3)
      dri0(2,3,3) = dri0(2,1,1)
      do 30  l = 3, lxp1
         ln = 2*l - 1
         lm = 2*l - 3
         if (ln .gt. ndm)  ln = ndm
         if (lm .gt. ndm)  lm = ndm
         do 20  n = 1, ln
            do 10  m = 1, lm
               t1 = (2*l-1-n) * (2*l-2-n)
               t = (2*l-1-m) * (2*l-2-m)
               f1 = sqrt (t1/t)
               f2 = sqrt ((2*l-1-n) * (n-1) / t)
               t3 = (n-2) * (n-1)
               f3 = sqrt(t3/t)
               dlnm = f1 * xc**2 * dri0(l-1,n,m)
               if (n-1 .gt. 0) dlnm = dlnm - f2*s*dri0(l-1,n-1,m)
               if (n-2 .gt. 0) dlnm = dlnm + f3*xs**2*dri0(l-1,n-2,m)
               dri0(l,n,m) = dlnm
               if (n .gt. (2*l-3))
     1            dri0(l,m,n) = (-1)**(n-m) * dri0(l,n,m)
   10       continue
            if (n .gt. (2*l-3)) then
               dri0(l,2*l-2,2*l-2) = dri0(l,2,2)
               dri0(l,2*l-1,2*l-2) = -dri0(l,1,2)
               dri0(l,2*l-2,2*l-1) = -dri0(l,2,1)
               dri0(l,2*l-1,2*l-1) = dri0(l,1,1)
            endif
   20    continue
   30 continue
   40 continue

c-----test sum rule on d
c     open (19,file='rotmat.dat',status='new',carriagecontrol='list')
c     write(19,*)  ' l, m, sum'
c     write(19,*) ' (dri0(il,im,in),in = 1,ln)'
c     do 70 il = 1,lxp1
c        l = il-1
c        ln = 2*l+1
c        if(ln.gt.ndm) ln = ndm
c        do 37 im = 1,ln
c           sum = 0
c           do 50 in = 1,ln
c              m = im-il
c              term = dri0(il,im,in)
c  50       sum = sum+term**2
c           write(19,60) l,m,sum
c           write(19,62) (dri0(il,im,in),in = 1,ln)
c  60       format(2i3,e30.20)
c  62       format(5e14.6)
c  70 continue
c     close(19)
c-----end test------------------------

c     Copy result into dri(...ileg) in /rotmat/ (zero it first...)
      do 90  il = 1, ltot+1
         do 90  m1 = 1, 2*mtot+1
            do 90  m2 = 1, 2*mtot+1
               dri(il,m1,m2,ileg) = 0
   90 continue

      do 120  il = 1, lxp1
         mx = min (il-1, mxp1-1)
         do 110  m1 = -mx, mx
            do 100  m2 = -mx, mx
               dri(il,m1+mtot+1,m2+mtot+1,ileg)=dri0(il,m1+il,m2+il)
  100       continue
  110    continue
  120 continue

      return
      end
      subroutine sclmz (rho, lmaxp1, mmaxp1, ileg)
      implicit double precision (a-h, o-z)

c     Set CLM(Z) for current leg.
c     Makes clm(z) (eq B11).  Fills array clmi in /clmz/ for ileg,
c     elements clm(0,0) -> clm(lmax+1,mmax+1).
c     If mmaxp1 > lmaxp1, fills m only to lmaxp1.

c     calculates energy dependent factors
c     c(il,im) = c_l^(m)z**m/m! = c_lm    by recursion
c     c_l+1,m = c_l-1,m-(2l+1)z(c_l,m-c_l,m-1, l ne m
c     c_m,m = (-z)**m (2m)!/(2**m m!) with z = 1/i rho
c
c     To test pw approx, set z = 0

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={clmz.h
      save /clmz/
      complex*16 clmi
      common /clmz/ clmi(ltot+1,mtot+ntot+1,legtot)
c= clmz.h}

      complex*16 rho(legtot)
      complex*16 z, cmm

      cmm = 1
      z = -coni / rho(ileg)

      clmi(1,1,ileg) = (1,0)
      clmi(2,1,ileg) = clmi(1,1,ileg) - z

      lmax = lmaxp1-1

      do 10  il = 2, lmax
         clmi(il+1,1,ileg) =
     1           clmi(il-1,1,ileg) - z*(2*il-1)*clmi(il,1,ileg)
   10 continue
      mmxp1 = min (mmaxp1, lmaxp1)
      do 20  im = 2, mmxp1
         m = im-1
         imp1 = im+1
         cmm = -cmm * (2*m-1) * z
         clmi(im,im,ileg) = cmm
         clmi(imp1,im,ileg) = cmm * (2*m+1) * (1-im*z)
         do 20  il = imp1, lmax
            l = il-1
            clmi(il+1,im,ileg) = clmi(l,im,ileg) -
     1          (2*l+1) * z * (clmi(il,im,ileg) + clmi(il,m,ileg))
   20 continue

      return
      end
      subroutine setlam (icalc, ie)
      implicit double precision (a-h, o-z)

c     Set lambda array based on icalc and ie
c     icalc  what to do
c      0     i0, ss exact
c      1     i1, ss exact
c      2     i2, ss exact
c     10     cute algorithm
c     <0     do exactly as told, decode as:
c               icalc = -(nmax + 100*mmax + 10 000*(iord+1))
c               Note that iord=0 <=> nmax=mmax=0, so use
c                  icalc = -10 000 for this case.
c               iord = 2*nmax + mmax, so if you want iord to control,
c               set nmax and mmax large enough-- if you want nmax and
c               mmax to control, set iord = 2*nmax + mmax...

c     inputs: ie used for cute algorithm
c             nsc used from /pdata/ to recognize ss paths
c     output: variables in /lambda/ set

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={lambda.h
c     common /lambda/
c    4   mlam(lamtot), 	!mu for each lambda
c    5   nlam(lamtot),	!nu for each lambda
c    1   lamx, 		!max lambda in problem
c    2   laml0x, 	!max lambda for vectors involving absorbing atom
c    3   mmaxp1, nmax 	!max mu in problem + 1, max nu in problem
      common /lambda/ mlam(lamtot), nlam(lamtot), lamx, laml0x,
     1                mmaxp1, nmax
c= lambda.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}
      dimension mlam0(lamtot), nlam0(lamtot)

c     one degree in radians
      parameter (onedeg = .01745329252)
      character*512 slog

c     Set iord, nmax and mmax based on icalc
      if (icalc .lt. 0)  then
c        decode it and do what user wants
         icode = -icalc
         nmax = mod(icode,100)
         mmax = mod(icode,10000)/100
         iord = icode/10000 -1
      elseif (nsc .eq. 1)  then
         mmax = ilinit
         nmax = ilinit
         iord = 2*nmax + mmax
      elseif (icalc .lt. 10)  then
         iord = icalc
         mmax = iord
         nmax = iord/2
      elseif (icalc .eq. 10)  then
c        do cute algorithm
c        set mmax = L0 if straight line path, otherwise set mmax = 3
         mmax = ilinit
         do 10  ileg = 1, nleg
            mag1 = abs(beta(ileg))
            mag2 = abs(mag1 - pi)
c           if beta is not 0 or pi, path is non-linear
            if (mag1.gt.onedeg .and. mag2.gt.onedeg) mmax = 3
   10    continue
c        Set nmax based on ie and l0.
c        k <= 12 invA (ie=41)  nmax = L0
c        k >= 13 invA (ie=42)  nmax =  9
         nmax = ilinit
         if (ie .ge. 42)  nmax = 9
         iord = 2*nmax + mmax
      else
         write(slog,'(a,i8)') ' undefined icalc ', icalc
         call wlog(slog)
         call par_stop('setlam')
      endif

c-----construct index lambda (lam), (mu, nu) = mlam(lam), nlam(lam)
c     lamtot, ntot, mtot are maximum lambda, mu and nu to consider
c     Use ...0 for making indices, then sort into arrays with no
c     trailing 0 so laml0x is minimimized. (note: this is a crude
c     n**2 sort -- can 'improve' to nlog_2(n) if necessary)
      lam = 0
      do 20 in = 1, nmax+1
         n = in - 1
         do 20  im = 1, mmax+1
            m = im-1
            jord = 2*n+m
            if (jord .gt. iord)  goto 20
            if (lam .ge. lamtot)  then
               call wlog(' Lambda array filled, some order lost')
               goto 21
            endif
            lam = lam+1
            mlam0(lam) = -m
            nlam0(lam) = n
            if (m .eq. 0)  goto 20
            if (lam .ge. lamtot)  then
               call wlog(' Lambda array filled, some order lost')
               goto 21
            endif
            lam = lam+1
            mlam0(lam) = m
            nlam0(lam) = n
   20 continue
   21 continue
      lamx=lam
c     lamx must be less than lamtot
      if (lamx .gt. lamtot) call par_stop('SETLAM lamx > lamtot')

c     laml0x is biggest lam for non-zero fmatrix, also set mmax and nmax
c     Sort mlam0 and nlam0 to use min possible laml0x
      lam = 0
      do 30  lam0 = 1, lamx
         if ((nlam0(lam0).le.ilinit) .and.
     1       (iabs(mlam0(lam0)).le.ilinit)) then
            lam = lam+1
            nlam(lam) = nlam0(lam0)
            mlam(lam) = mlam0(lam0)
            nlam0(lam0) = -1
         endif
   30 continue
      laml0x = lam
      do 40  lam0 = 1, lamx
         if (nlam0(lam0) .ge. 0)  then
            lam = lam+1
            nlam(lam) = nlam0(lam0)
            mlam(lam) = mlam0(lam0)
         endif
   40 continue

      mmaxp1 = 0
      nmax = 0
      do 50  lam = 1, lamx
         if (mlam(lam)+1 .gt. mmaxp1)  mmaxp1 = mlam(lam)+1
         if (nlam(lam) .gt. nmax)  nmax = nlam(lam)
   50 continue

      if (nmax.gt.ntot .or. mmaxp1.gt.mtot+1)  then
   52    format (a, 4i8)
         write(slog,52) ' mmaxp1, nmax, mtot, ntot ',
     1                    mmaxp1, nmax, mtot, ntot
         call wlog(slog)
         write(slog,52) ' icalc ', icalc
         call wlog(slog)
         call par_stop('setlam')
      endif

      return
      end
      subroutine snlm (lmaxp1, mmaxp1)
      implicit double precision(a-h,o-z)

c     Set nlm, legendre normalization factors, xnlm in common /nlm/
c     Calculates legendre norm factors
c     xnlm= sqrt ((2l+1)(l-m)!/(l+m)!)

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={nlm.h
      save /nlm/
      common /nlm/ xnlm(ltot+1,mtot+1)
c= nlm.h}

c     flg(i) = i! * afac**i, set in factst
      dimension flg(0:210)

      call factst (afac, flg)

c     initialize xnlm explicitly
      do 5  il = 1, ltot+1
      do 5  im = 1, mtot+1
         xnlm(il,im) = 0
    5 continue

      do 10  il = 1, lmaxp1
         mmxp1 = min (mmaxp1, il)
         do 10  im = 1, mmxp1
            l = il-1
            m = im-1
            cnlm = (2*l+1) * flg(l-m) / flg(l+m)
            cnlm = sqrt(cnlm) * afac**m
            xnlm(il,im) = cnlm
   10 continue

      return
      end
      subroutine factst (afac, flg)
      implicit double precision (a-h,o-z)

c     FACTorial SeT, flg(i) = i! * afac**i
      dimension flg(0:210)

c     afac = 1/64 works with double precision on a VAX
      afac = 1./64.

      flg(0) = 1
      flg(1) = afac

      do 10  i = 2, 210
   10 flg(i) = flg(i-1) * i * afac

      return
      end
      double precision function xstar (eps1,eps2, vec1,vec2, ndeg,elpty)
      implicit double precision (a-h, o-z)
c     calculating nstar=deg*cos(eps r1)*cos(eps rN)
c     written by alexei ankudinov 08.13.96
c     calculate the plane wave approximation for central atom
c     vec1 - direction to the first atom in path
c     vec2 - direction to the last atom in path
c     ndeg - may be not equal to 'deg' in diff. paths
c             subroutines
c     the rest of the data is passed through commons.

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={pdata.h
c     Note that leg nleg is the leg ending at the central atom, so that
c     ipot(nleg) is central atom potential, rat(nleg) position of
c     central atom.
c     Central atom has ipot=0
c     For later convience, rat(,0) and ipot(0) refer to the central
c     atom, and are the same as rat(,nleg), ipot(nleg).

c     text arrays
      character*80 text
      character*6  potlbl
c     text from paths.dat, potential labels
      common /str/ text (5), potlbl(0:nphx)

      complex*16 ph, eref, em
      double precision rnrmav, xmu, edge
c     common /pdata/ ph(nex,-ltot:ltot,0:nphx), !complex phase shifts ipot=0
c    1 eref(nex),		!complex energy reference
c    1 rat(3,0:legtot+1),	!position of each atom, code units(bohr)
c    1 em(nex),		!energy mesh
c    1 ri(legtot), beta(legtot+1), eta(0:legtot+1), !r, beta, eta for each leg
c    1 deg, rnrmav, xmu, edge,	!(output only)
c    1 lmax(nex,0:nphx),	!max l with non-zero phase for each energy
c    1 ipot(0:legtot),	!potential for each atom in path
c    1 iz(0:nphx),	!atomic number (output only)
c    1 ltext (5),	!length of each string
c    1 nsc, nleg,	!nscatters, nlegs (nleg = nsc+1)
c    1 npot, ne,	!number of potentials, energy points
c    1 ik0,		!index of energy grid corresponding to k=0 (edge)
c    1 ipath, ihole, 	!index of current path  and hole (output only)
c    1 kinit, linit, ilinit,  ! initial state kappa and ang. mom.
c    1 lmaxp1,	!largest lmax in problem + 1
c    1 ntext 	!number of text  lines

      common /pdata/ ph(nex,-ltot:ltot,0:nphx), eref(nex), em(nex),
     1 rat(3,0:legtot+1),
     1 ri(legtot), beta(legtot+1), eta(0:legtot+1),
     1 deg, rnrmav, xmu, edge, lmax(nex,0:nphx), ipot(0:legtot),
     1 iz(0:nphx), ltext (5),
     1 nsc, nleg, npot, ne, ik0, ipath, ihole,
     1 kinit, linit, ilinit,
     1 lmaxp1, ntext
c= pdata.h}
      dimension eps1(3), eps2(3), vec1(3), vec2(3)

      lfin = ilinit
      x = xxcos(vec1, vec2)
      iav = 1
      y = xxcos(eps1,vec1)
      z = xxcos(eps1,vec2)
      xtemp = ystar(lfin, x, y, z, iav)
      if (elpty .ne. 0.0) then
        y = xxcos(eps2,vec1)
        z = xxcos(eps2,vec2)
        xtemp = xtemp + elpty**2 * ystar(lfin, x, y, z, iav)
      endif
      xstar = ndeg * xtemp /(1+elpty**2)

      return
      end

      double precision function xxcos (veca, vecb)
      implicit double precision (a-h, o-z)
      dimension veca(3), vecb(3)

      x1 = 0
      do 23 j = 1,3
         x1 = x1 + veca(j) * vecb(j)
   23 continue
      xnorma = 0
      xnormb = 0
      do 24 j = 1,3
         xnorma = xnorma + veca(j)**2
         xnormb = xnormb + vecb(j)**2
   24 continue
      xxcos = x1/sqrt(xnorma*xnormb)
      return
      end

      double precision function ystar (lfin, x , y, z, iav)
      implicit double precision (a-h, o-z)
c
      dimension pln (0:4,4)
      data pln /0.0  , 1.0, 0.0 , 0.0, 0.0,
     2         -0.5  , 0.0, 1.5 , 0.0, 0.0,
     3          0.0  ,-1.5, 0.0 , 2.5, 0.0,
     4          0.375, 0.0,-3.75, 0.0, 4.375/

      pln0  = pln(0,lfin)
      do 40 i = 1, lfin
         pln0  = pln0  + pln(i, lfin) * x**i
  40  continue
      if (iav.eq.0) then
         ystar = pln0/(2*lfin+1)
      else
         pln1  = pln(1,lfin)
         do 50 i = 2, lfin
            pln1  = pln1  + pln(i, lfin)*i*x**(i-1)
  50     continue
         pln2  = 2* pln(2,lfin)
         do 60 i = 3, lfin
            pln2  = pln2  + pln(i, lfin)*i*(i-1)*x**(i-2)
  60     continue
         ytemp = - lfin*pln0 + pln1*(x+y*z) - pln2*(y**2+z**2-2*x*y*z)
         ystar = ytemp * 3/lfin/(4*lfin**2-1)
      endif
      return
      end
c///////////////////////////////////////////////////////////////////////
c Distribution:  FEFF_MATH 1.0
c Copyright (c) [2002] University of Washington
c
c This software was prepared in part with US Government Funding under
c DOE contract DE-FG03-97ER45623.

c Redistribution and use of this Distribution in source and binary
c formats, with or without modification is permitted, provided the
c following conditions are met:
c
c Redistributions must retain the above notices and the following list
c of conditions and disclaimer;
c
c Modified formats carry the marking
c     "Based on or developed using Distribution: FEFF_MATH 1.0
c      FEFF_MATH 1.0 Copyright (c) [2002] University of Washington"
c
c Recipient acknowledges the right of the University of Washington to
c prepare uses of this Distribution and its modifications that may be
c substantially similar or functionally equivalent to
c Recipient-prepared modifications.
c
c Recipient and anyone obtaining access to the Distribution through
c recipient's actions accept all risk associated with possession and
c use of the Distribution.
c
c THIS SOFTWARE IS PROVIDED ``AS IS'' AND ANY EXPRESS OR IMPLIED
c WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
c MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
c IN NO EVENT SHALL THE UNIVERSITY OF WASHINGTON OR CONTRIBUTORS TO THE
c DISTRIBUTION BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
c EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
c PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
c REVENUE; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
c LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
c NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
c SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
c///////////////////////////////////////////////////////////////////////
c License is applicable for routines below, until otherwise specified.
c
      subroutine bcoef(kinit, ipol, ptz, le2, ltrace, ispin, angks,
     1                 kind, lind, bmat)
c     written by alexei ankudinov; march 2000
c     calculate bmat: the energy independent sum over polarization and
c     angular momenta indices
c     bmat = \sum_{p,p', all m_j} <LS|J><J|R|J1><J1|\alpha_p exp(i kz)|I>
c                    ptz(p,p')
c            <I|\alpha_p'^* exp(-i kz) J2><J2|R'|J'><J'|L'S'>
c     where R is rotation from spin vector to x-ray k-vector
c     and R' is rotation back
c     see Eq.10 and 11 in Ankudinov,Rehr, Phys.Rev.B (accepted),
c     Theory of solid state contribution to the x-ray elastic scattering
c     aditional rotation matrices are needed when x-ray k-vector
c     is not along the spin-axis (see rotations in rdinp)

c     more precisely it is
c     bmat(l1 l1' j l ml ms; l2 l2' j' l' ml' ms') =
c        (-)**(j-j'+l2'+1) i**(l'-l) \sum_{p,p',mi,m1,mj,m2,mj'}
c        <LS|J>   r^j_{m1,mj}(angks)   3j( j l1 i ; -m1 p mi)
c        (-p)**(l1+l1'+1) ptz(p,p') (-p')**(l2+l2'+1)
c        3j( j' l2 i ; -m2  p' mi)   r^j'_{m2,mj'}(angks)   <J'|L'S'>
c     where l1 l1' are set by the multipole moment(E1-l1=1,l1'=0;
c     E2-l1=2,l1'=1; M1-l1=1,l1'=1; etc.;
c     j and l define quantum number kappa and for each multipole moment
c     Only few final kappa's are allowed and  it is convinient
c     to denote (l1 l1' j l) by one index 'k'
c     thus  k=1-8 to include both E1 and E2 transitions;
c     ml and ms are projections of orbital and spin moments.

c     bmat  is used to calculate absorption fine structure (chi) via
c       chi = \sum_{k ms,k' ms'}  rkk(k,ms)  rkk(k',ms')
c       \sum_{ml,ml'}  bmat(k ml ms; k' ml' ms')  G_(l' ml' ms';l ml ms)
c     where sum over spins can be moved from first sum to second for
c     spin independent systems. The above expression is suitable for FMS
c     and for MS expansion on can use Eq.15 in RA paper to obtain
c     expression for the termination   matrix
c     T_{lam1 ms,lamN ms'} = \sum_{k k'} rkk(k,ms) rkk(k',ms')
c       \sum_{ml,ml'}  bmat(k ml ms; k' ml' ms') gam(l,lam1,rho1,ms)
c        gamtl(l',lamN,rhoN,ms')
c     Notice that for spin-dependent systems the scattering F matrices
c     in RA paper also should have additional spin indices. In genfmt
c     we currently neglect spin-flip processes which simplifies
c     calculations with MS expansion. (T and F are diagonal in ms,ms')

c     This subroutine is written for general spin-dependent asymmetric
c     system and arbitrary polarization tenzor. The symmetry of the
c     system and polarization tenzor can be used
c     to speed up FMS or MS calculations in appropriate subroutines.
c     (see comments in subroutines mpprmp, fmstot)

c     input:
c       kinit - kappa for initial orbital
c       ipol - polarization type measurement
c       ptz  - polarization tensor (needed only for ipol=1 case)
c       le2  - sets which multipole moments to include (see mkptz)
c       ltrace- .true. for xsect.f, where need to perform trace over ml
c       angks - angle between k-vector and spin-vector

c     output
c       lind  - orb.mom.(kappa)  needed in fmstot only (for indexing)
c       bmat  - energy independent matrix to calculate absorption
c       in many cases bmat is diagonal due to the choice of xyz frame,
c       but for general case full 16*(2*lx+1)*16*(2*lx+1) matrix is kept

      implicit double precision (a-h,o-z)
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
      complex*16 coni
      parameter (coni = (0,1))

c     need only parameter lx to set max orb momentum
      complex*16 ptz, bmat, pmat, tmat
      dimension ptz(-1:1,-1:1),  bmat(-lx:lx,0:1,8, -lx:lx,0:1,8)
c       to include all possible dipole and quadrupole transitions
c       final kp, and kpp have 8 possibilities
      logical ltrace

c     local staff
      dimension  t3j( 8, 0:1, -lx:lx+1), x3j(8, -1:1, -lx:lx+1)
c     qmat = <J2|R'|J'><J'|L'S'> - diagonal in kappa index
      dimension qmat( -lx:lx+1, -lx:lx, 0:1, 8)
c     pmat = <J1|\alpha_j exp(i kz)|I> ptz <I|\alpha_k^* exp(-i kz)|J2>
      dimension pmat( -lx:lx+1, 8, -lx:lx+1, 8)
c     tmat = pmat*qmat ; bmat = qmat^T*tmat
      dimension tmat( -lx:lx+1, 8, -lx:lx, 0:1, 8)
c     total and orbital momenta for 8 possible final kappa
      dimension jind(8), lind(8), kind(8)

      external cwig3j

      do 10 i6 = 1, 8
      do 10 i5 = 0 ,1
      do 10 i4 = -lx,lx
      do 10 i3 = 1, 8
      do 10 i2 = 0 ,1
      do 10 i1 = -lx,lx
         bmat( i1, i2, i3, i4, i5, i6) = 0
  10  continue

c     3 dipole transitions
      do 20 k=-1,1
         kap=kinit+k
         if (k.eq.0) kap=-kap
         jkap = abs(kap)
         lkap = kap
         if (kap.le.0) lkap = abs(kap) -1
c        check that orbital momentum does not exceed max allowed
         if (lkap .gt. lx) then
c          set final j and l to unphysical values
           jkap = 0
           lkap = -1
           kap = 0
         endif
         jind(k+2) = jkap
         lind(k+2) = lkap
         kind(k+2) = kap
  20  continue

c     include 5 quadrupole or 3 mag.dipole  transitions
      do 120 k=-2,2
         jkap = abs(kinit) + k
         if (jkap.le.0) jkap = 0
         kap= jkap
         if (kinit.lt.0 .and. abs(k).ne.1) kap=-jkap
         if (kinit.gt.0 .and. abs(k).eq.1) kap=-jkap
         lkap = kap
         if(kap.le.0) lkap = - kap - 1
         if (lkap.gt.lx .or. le2.eq.0
     1                  .or. (le2.eq.1 .and. abs(k).eq.2)) then
c           set unphysical jkap and lkap to make shorter calculations
            jkap = 0
            lkap = -1
            kap = 0
         endif
         jind(k+6) = jkap
         lind(k+6) = lkap
         kind(k+6) = kap
 120  continue

      if (ipol.eq.0) then
c       polarization average case; bmat is diagonal and simple
        do 100 k = 1, 8
        do 100 ms = 0 ,1
        do 100 ml = -lind(k), lind(k)
c         i2 = (2*l1+1) , where l1 is defined by multipole moment
          i2 = 3
          if (le2.eq.2 .and. k.gt.3) i2 = 5
          bmat(ml,ms,k, ml,ms,k) = 0.5d0 / (2*lind(k)+1.d0) / i2
          if (k.le.3) bmat(ml,ms,k, ml,ms,k) = - bmat(ml,ms,k, ml,ms,k)
 100    continue
      else
c       more complicated bmat for linear(ipol=1) and circular(ipol=2)
c       polarizations
c       Put 3j factors in x3j and t3j. t3j are multiplied by
c       sqrt(2*j'+1) for  further convinience.
        do 30  mp=-lx,lx+1
        do 30  ms=0,1
        do 30  k1=1,8
  30    t3j(k1,ms,mp) = 0.0d0
        do 40  mp=-lx,lx+1
        do 40  ms=-1,1
        do 40  k1=1,8
  40      x3j(k1,ms,mp) = 0.0d0

        do 70  k1 = 1,8
        do 70  mp = -jind(k1)+1,jind(k1)
          do 50 ms=0,1
            j1 = 2 * lind(k1)
            j2 = 1
            j3 = 2 * jind(k1) - 1
            m1 = 2*(mp-ms)
            m2 = 2*ms - 1
            t3j(k1,ms,mp)=sqrt(j3+1.0d0) * cwig3j(j1,j2,j3,m1,m2,2)
            if (mod( (j2-j1-m1-m2)/2 , 2) .ne.0)
     1          t3j(k1,ms,mp) = - t3j(k1,ms,mp)
c           t3j(m0,i)    are Clebsch-Gordon coefficients
  50      continue
          do 60 i=-1,1
            j1 = 2 * jind(k1) - 1
            j2 = 2
            if (k1.gt.3 .and. le2.eq.2) j2 = 4
            j3 = 2 * abs(kinit) - 1
            m1 = -2*mp + 1
            m2 = 2*i
            x3j(k1,i,mp)= cwig3j(j1,j2,j3,m1,m2,2)
  60      continue
  70    continue

c       calculate qmat
        do 220 i=1,8
        do 220 ms=0,1
        do 220 ml= -lind(i), lind(i)
        do 220 mj= -jind(i)+1, jind(i)
          mp = ml+ms
          jj = 2*jind(i) - 1
          mmj = 2*mj - 1
          mmp = 2*mp - 1
          value = rotwig(angks, jj, mmj, mmp, 2)
          qmat(mj,ml,ms,i) = value * t3j(i,ms,mp)
 220    continue

c       calculate pmat
        do 240 i2 = 1,8
        do 240 m2 = -jind(i2)+1, jind(i2)
        do 240 i1 = 1,8
        do 240 m1 = -jind(i1)+1, jind(i1)
          pmat(m1,i1,m2,i2) = 0
          if (abs(m2-m1).le.2) then
            do 230 j=-1,1
            do 230 i=-1,1
c             check that initial moment is the same
              if (m1-i.eq.m2-j) then
                is = 1
c               (-p) factors for M1 transitions
                if (le2.eq.1 .and. i.gt.0 .and. i1.gt.3) is = -is
                if (le2.eq.1 .and. j.gt.0 .and. i2.gt.3) is = -is
                pmat(m1,i1,m2,i2) = pmat(m1,i1,m2,i2) +
     1          is * x3j(i1,i,m1) * ptz(i,j) * x3j(i2,j,m2)
              endif
 230        continue
c           multiply by (-)^(j-j'+l2'+1) i**(l'-l) factor
c           additional (-) is from Eq.10 (-2*ck)
            is = 1
            if (mod(jind(i1)-jind(i2), 2) .ne.0) is = -is
            if (i2.le.3) is = -is
            pmat(m1,i1,m2,i2) = pmat(m1,i1,m2,i2) * is
     1           * coni**(lind(i2)-lind(i1))
          endif
 240    continue

c       calculate tmat = pmat*qmat
        do 270 i1=1,8
        do 270 ms=0,1
        do 270 ml=-lind(i1), lind(i1)
        do 270 i2=1,8
        do 270 mj=-jind(i2)+1, jind(i2)
          tmat(mj,i2, ml,ms,i1) = 0
          do 260 mp = -jind(i1)+1, jind(i1)
            tmat(mj,i2, ml,ms,i1) = tmat(mj,i2, ml,ms,i1)+
     1           pmat(mj,i2,mp,i1) * qmat(mp,ml,ms,i1)
 260      continue
 270    continue

c       calculate bmat = qmat^T * tmat
        do 300 i1=1,8
        do 300 ms1=0,1
        do 300 ml1=-lind(i1), lind(i1)
        do 300 i2=1,8
        do 300 ms2=0,1
        do 300 ml2=-lind(i2), lind(i2)
          bmat(ml2,ms2,i2, ml1,ms1,i1) = 0
          do 280 mj=-jind(i2)+1, jind(i2)
            bmat(ml2,ms2,i2, ml1,ms1,i1) = bmat(ml2,ms2,i2, ml1,ms1,i1)+
     1      qmat(mj,ml2,ms2,i2) * tmat(mj,i2,ml1,ms1,i1)
 280      continue
 300    continue
c       end of ipol=1,2 cases
      endif

      if (ltrace) then
c       need to trace bmat over ml for xsect.f
        do 390 i1 = 1, 8
        do 390 ms1 = 0,1
        do 390 i2 = 1, 8
        do 390 ms2 = 0,1
          if (lind(i1).ne.lind(i2) .or. ms1.ne.ms2) then
               bmat(0,ms2,i2, 0,ms1,i1) = 0
          else
             do 360 ml = 1, lind(i1)
               bmat(0,ms1,i2, 0,ms1,i1) =  bmat(0,ms1,i2, 0,ms1,i1) +
     1         bmat(-ml,ms1,i2, -ml,ms1,i1) + bmat(ml,ms1,i2, ml,ms1,i1)
 360         continue
          endif
 390    continue
      endif

      if (ispin .eq. 0) then
c       G(Ls,L's') is spin diagonal; trace over spin
        do 480 i1 = 1, 8
        do 480 i2 = 1, 8
        do 480 ml1 = -lind(i1), lind(i1)
        do 480 ml2 = -lind(i2), lind(i2)
           bmat(ml2,0,i2, ml1,0,i1) =   bmat(ml2,0,i2, ml1,0,i1) +
     1                                  bmat(ml2,1,i2, ml1,1,i1)
 480    continue
      elseif (ispin.eq.2 .or. (ispin.eq.1 .and. nspx.eq.1)) then
c       move spin up part into the position of spin-down
        do 490 i1 = 1, 8
        do 490 i2 = 1, 8
        do 490 ml1 = -lind(i1), lind(i1)
        do 490 ml2 = -lind(i2), lind(i2)
           bmat(ml2,0,i2, ml1,0,i1) =   bmat(ml2,1,i2, ml1,1,i1)
 490    continue

      endif

      return
      end
      subroutine besjn (x, jl, nl)

c-----------------------------------------------------------------------
c
c     purpose:  to calculate the spherical bessel functions jl and nl
c               for l = 0 to 30 (no offset)
c
c     arguments:
c       x = argument of jl and nl
c       jl = jl bessel function (abramowitz conventions)
c       nl = nl bessel function (abramowitz yl conventions)
c            Note that this array nl = abramowitz yl.
c       jl and nl must be dimensioned
c            complex*16 jl(ltot+2), nl(ltot+2), with ltot defined in
c            dim.h.
c
c     notes:  jl and nl should be calculated at least to 10 place
c             accuracy for the range 0<x<100 according to spot
c             checks with tables
c
c     error messages written with PRINT statement.
c
c     first coded by r. c. albers on 14 dec 82
c
c     version 3
c
c     last modified: 27 jan 83 by r. c. albers
c     dimension of jl,nl changed from 31 to 26  (10 aug 89) j. rehr
c     modified again, siz, June 1992
c
c-----------------------------------------------------------------------

      implicit double precision (a-h, o-z)
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}

      complex*16 x
      complex*16 jl(ltot+2), nl(ltot+2)
      complex*16 cjl(ltot+2), sjl(ltot+2), cnl(ltot+2), snl(ltot+2)

      complex*16 xjl,xnl,asx,acx
      complex*16 xi,xi2,xi3,xi4,xi5,xi6,xi7,xi8,xi9,xi10,xi11

      parameter (xcut = 1.d0, xcut1 = 7.51d0, xcut2 = 5.01d0)

      if (dble(x) .le. 0)  stop 'Re(x) is .le. zero in besjn'

      lmaxp1 = ltot+2

      if (dble(x) .lt. xcut .and. abs(dimag(x)) .lt. xcut)  then
c        case Re(x) < 1, just use series expansion
         do 10 il = 1,lmaxp1
            l = il-1
            ifl = 0
            call bjnser (x,l,xjl,xnl,ifl)
            jl(il) = xjl
            nl(il) = xnl
   10    continue

      elseif (dble(x) .lt. xcut1 .and. abs(dimag(x)) .lt. xcut1)  then

c        case 1 <= Re(x) < 7.5

         call bjnser (x,lmaxp1-1,xjl,xnl,1)
         jl(lmaxp1) = xjl

         call bjnser (x,lmaxp1-2,xjl,xnl,1)
         jl(lmaxp1-1) = xjl

         if (dble(x) .lt. xcut2 .and. abs(dimag(x)) .lt. xcut2)  then
c           Re(x) < 5
            call bjnser (x,0,xjl,xnl,2)
            nl(1) = xnl
            call bjnser (x,1,xjl,xnl,2)
            nl(2) = xnl
         else
c           Re(x) >= 5
            asx = sin(x)
            acx = cos(x)
            xi = 1 / x
            xi2 = xi**2
            nl(1) = -acx*xi
            nl(2) = -acx*xi2 - asx*xi
         endif

c        Use recursion relation 10.1.19 to get nl and jl
         do 50 lp1 = 3, lmaxp1
            l = lp1 - 2
            tlxp1 = 2*l + 1
            nl(lp1) = tlxp1 * nl(lp1-1) / x  -  nl(lp1-2)
   50    continue

         do 60 lxx = 3,lmaxp1
            lp1 = lmaxp1+1-lxx
            l = lp1-1
            tlxp3 = 2*l + 3
            jl(lp1) = tlxp3 * jl(lp1+1) / x  -  jl(lp1+2)
   60    continue

      else
c        case Re(x) > 7.5
c        Use AS 10.1.8 and 10.1.9, sjl=P, qjl=Q, note that AS formulae
c        use cos (z - n*pi/2), etc., so cos and sin terms get a bit
c        scrambled (mod 4) here, since n is integer.  These are hard-
c        coded into the terms below.
         xi = 1 / x
         xi2  = xi*xi
         xi3  = xi*xi2
         xi4  = xi*xi3
         xi5  = xi*xi4
         xi6  = xi*xi5
         xi7  = xi*xi6
         xi8  = xi*xi7
         xi9  = xi*xi8
         xi10 = xi*xi9
         xi11 = xi*xi10

         sjl(1) = xi
         sjl(2) = xi2
         sjl(3) = 3*xi3 - xi
         sjl(4) = 15*xi4 - 6*xi2
         sjl(5) = 105*xi5 - 45*xi3 + xi
         sjl(6) = 945*xi6 - 420*xi4 + 15*xi2
         sjl(7) = 10395*xi7 - 4725*xi5 + 210*xi3 - xi
         sjl(8) = 135135*xi8 - 62370*xi6 + 3150*xi4 - 28*xi2
         sjl(9) = 2027025*xi9 - 945945*xi7 + 51975*xi5
     1            - 630*xi3 + xi
         sjl(10) = 34459425*xi10 - 16216200*xi8 + 945945*xi6
     1            - 13860*xi4 + 45*xi2
         sjl(11) = 654729075*xi11 - 310134825*xi9 + 18918900*xi7
     1            - 315315*xi5 + 1485*xi3 - xi
         cjl(1) = 0
         cjl(2) = -xi
         cjl(3) = -3*xi2
         cjl(4) = -15*xi3 + xi
         cjl(5) = -105*xi4 + 10*xi2
         cjl(6) = -945*xi5 + 105*xi3 - xi
         cjl(7) = -10395*xi6 + 1260*xi4 - 21*xi2
         cjl(8) = -135135*xi7 + 17325*xi5 - 378*xi3 + xi
         cjl(9) = -2027025*xi8 + 270270*xi6 - 6930*xi4 + 36*xi2
         cjl(10) = -34459425*xi9 + 4729725*xi7 - 135135*xi5
     1             + 990*xi3 - xi
         cjl(11) = -654729075*xi10 + 91891800*xi8 - 2837835*xi6
     1             + 25740*xi4 - 55*xi2
         do 80 ie = 1,11
            snl(ie) = cjl(ie)
            cnl(ie) = -sjl(ie)
   80    continue
         do 90 lp1 = 12,lmaxp1
            l = lp1-2
            tlxp1 = float(2*l+1)
            sjl(lp1) = tlxp1*xi*sjl(lp1-1)-sjl(lp1-2)
            cjl(lp1) = tlxp1*xi*cjl(lp1-1)-cjl(lp1-2)
            snl(lp1) = tlxp1*xi*snl(lp1-1)-snl(lp1-2)
            cnl(lp1) = tlxp1*xi*cnl(lp1-1)-cnl(lp1-2)
   90    continue
         asx = sin(x)
         acx = cos(x)
         do 110 lp1 = 1,lmaxp1
            jl(lp1) = asx*sjl(lp1)+acx*cjl(lp1)
            nl(lp1) = asx*snl(lp1)+acx*cnl(lp1)
  110    continue
      endif

      return
      end
      subroutine besjh (x, lbmax, jl, hl)

c-----------------------------------------------------------------------
c
c     purpose:  to calculate the spherical bessel functions jl and hl
c               for l = 0 to lbmax (no offset)
c
c     arguments:
c       x = argument of jl and nl
c       lbmax
c       jl = jl bessel function (abramowitz conventions)
c       hl = hl^+ bessel function (messiah conventions) for Im x >=0
c       hl = hl^- bessel function (messiah conventions) for Im x < 0
c       jl and hl must be dimensioned
c            complex*16 jl(0:lbmax), hl(0:lbmax),
c
c     notes:  jl and hl should be calculated at least to 10 place
c             accuracy for the range 0<x<100 according to spot
c             checks with tables
c
c     error messages written with PRINT statement.
c
c     first coded by r. c. albers on 14 dec 82
c
c     version 3
c
c     last modified: 27 jan 83 by r. c. albers
c     dimension of jl,nl changed from 31 to 26  (10 aug 89) j. rehr
c     modified again, siz, June 1992
c     rewritten for jl and hl by a.l. ankudinov feb 2000
c
c-----------------------------------------------------------------------

      implicit double precision (a-h, o-z)
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}

      complex*16 x
      complex*16 jl(0:lbmax), nl(ltot+2)
      complex*16 hl(0:lbmax)
      complex*16 cjl(ltot+2), sjl(ltot+2)

      complex*16 xjl,xnl,asx,acx, epx
      complex*16 xi,xi2,xi3,xi4,xi5,xi6,xi7,xi8,xi9,xi10,xi11

      parameter (xcut = 1.d0, xcut1 = 7.51d0, xcut2 = 5.01d0)
      complex*16 coni
      parameter (coni=(0,1))

      if (dble(x) .lt. 0)  stop 'Re(x) is .lt. zero in besjh'

      lmax = min(lbmax, ltot+1)
      lmaxp1 = lmax + 1

      if (dble(x) .lt. xcut .and. abs(dimag(x)) .lt. xcut)  then
c        case Re(x) < 1, just use series expansion
         do 10 ll = 0,lmax
            ifl = 0
            call bjnser (x,ll,xjl,xnl,ifl)
            jl(ll) = xjl
            hl(ll) = -xnl + coni*xjl
   10    continue

      elseif (dble(x) .lt. xcut1 .and. abs(dimag(x)) .lt. xcut1)  then

c        case 1 <= Re(x) < 7.5

         call bjnser (x,lmax,xjl,xnl,1)
         jl(lmax) = xjl

         call bjnser (x,lmax-1,xjl,xnl,1)
         jl(lmax-1) = xjl

         if (dble(x) .lt. xcut2 .and. abs(dimag(x)) .lt. xcut2)  then
c           Re(x) < 5
            call bjnser (x,0,xjl,xnl,2)
            nl(1) = xnl
            call bjnser (x,1,xjl,xnl,2)
            nl(2) = xnl
         else
c           Re(x) >= 5
            asx = sin(x)
            acx = cos(x)
            xi = 1 / x
            xi2 = xi**2
            nl(1) = -acx*xi
            nl(2) = -acx*xi2 - asx*xi
         endif

c        Use recursion relation 10.1.19 to get nl and jl
         do 50 lp1 = 3, lmaxp1
            l = lp1 - 2
            tlxp1 = 2*l + 1
            nl(lp1) = tlxp1 * nl(lp1-1) / x  -  nl(lp1-2)
   50    continue

         do 60 lxx = 3,lmaxp1
            lp1 = lmaxp1+1-lxx
            l = lp1-1
            tlxp3 = 2*l + 3
            jl(l) = tlxp3 * jl(l+1) / x  -  jl(l+2)
   60    continue

         do 65 il = 1, lmaxp1
            l = il - 1
            hl(l) = -nl(il) + coni*jl(l)
   65    continue

      else
c        case Re(x) > 7.5
c        Use AS 10.1.8 and 10.1.9, sjl=P, qjl=Q, note that AS formulae
c        use cos (z - n*pi/2), etc., so cos and sin terms get a bit
c        scrambled (mod 4) here, since n is integer.  These are hard-
c        coded into the terms below.
         xi = 1 / x
         xi2  = xi*xi
         xi3  = xi*xi2
         xi4  = xi*xi3
         xi5  = xi*xi4
         xi6  = xi*xi5
         xi7  = xi*xi6
         xi8  = xi*xi7
         xi9  = xi*xi8
         xi10 = xi*xi9
         xi11 = xi*xi10

         sjl(1) = xi
         sjl(2) = xi2
         sjl(3) = 3*xi3 - xi
         sjl(4) = 15*xi4 - 6*xi2
         sjl(5) = 105*xi5 - 45*xi3 + xi
         sjl(6) = 945*xi6 - 420*xi4 + 15*xi2
         sjl(7) = 10395*xi7 - 4725*xi5 + 210*xi3 - xi
         sjl(8) = 135135*xi8 - 62370*xi6 + 3150*xi4 - 28*xi2
         sjl(9) = 2027025*xi9 - 945945*xi7 + 51975*xi5
     1            - 630*xi3 + xi
         sjl(10) = 34459425*xi10 - 16216200*xi8 + 945945*xi6
     1            - 13860*xi4 + 45*xi2
         sjl(11) = 654729075*xi11 - 310134825*xi9 + 18918900*xi7
     1            - 315315*xi5 + 1485*xi3 - xi
         cjl(1) = 0
         cjl(2) = -xi
         cjl(3) = -3*xi2
         cjl(4) = -15*xi3 + xi
         cjl(5) = -105*xi4 + 10*xi2
         cjl(6) = -945*xi5 + 105*xi3 - xi
         cjl(7) = -10395*xi6 + 1260*xi4 - 21*xi2
         cjl(8) = -135135*xi7 + 17325*xi5 - 378*xi3 + xi
         cjl(9) = -2027025*xi8 + 270270*xi6 - 6930*xi4 + 36*xi2
         cjl(10) = -34459425*xi9 + 4729725*xi7 - 135135*xi5
     1             + 990*xi3 - xi
         cjl(11) = -654729075*xi10 + 91891800*xi8 - 2837835*xi6
     1             + 25740*xi4 - 55*xi2
         do 90 lp1 = 12,lmaxp1
            l = lp1-2
            tlxp1 = float(2*l+1)
            sjl(lp1) = tlxp1*xi*sjl(lp1-1)-sjl(lp1-2)
            cjl(lp1) = tlxp1*xi*cjl(lp1-1)-cjl(lp1-2)
   90    continue
         asx = sin(x)
         acx = cos(x)
         if (dimag(x).ge. 0.d0) then
           epx = exp(coni*x)
         else
           epx = exp(-coni*x)
         endif
         do 110 ll = 0,lmax
            lp1 = ll + 1
            jl(ll) = asx*sjl(lp1)+acx*cjl(lp1)
            if (dimag(x).ge. 0.d0) then
              hl(ll) = (sjl(lp1)+coni*cjl(lp1)) * epx
            else
              hl(ll) = (sjl(lp1)-coni*cjl(lp1)) * epx
            endif
  110    continue
      endif

      return
      end
      subroutine bjnser (x, l, jl, nl, ifl)

c-----------------------------------------------------------------------
c
c     subroutine: bjnser (x,l,jl,nl,ifl)
c
c     purpose:  to calculate the spherical bessel functions jl and nl
c
c     arguments:
c       x = argument of jl and nl
c       l = l value calculated (no offset)
c       jl = jl bessel function (abramowitz conventions)
c       nl = nl bessel function (abramowitz yl conventions)
c       ifl = 0 return both jl and nl
c             1 return jl only
c             2 return nl only
c
c     notes:  jl and nl are calculated by a series
c             expansion according to 10.1.2 and 10.1.3
c             in abramowitz and stegun (ninth printing),
c             page 437
c
c             error msgs written with PRINT statements.
c
c     first coded by r. c. albers on 26 jan 83
c
c     version 2
c
c     last modified: 27 jan 83 by r. c. albers
c
c-----------------------------------------------------------------------

      implicit double precision (a-h,o-z)

      complex*16 x,u,ux,del,pj,pn
      complex*16 jl,nl

      character*512 slog

      parameter (niter = 160, tol = 1.e-15)

      if (l .lt. 0) then
         call wlog(' l .lt. 0 in bjnser')
         stop 'bjnser 1'
      endif
      if (dble(x).lt. 0.) then
         write(slog,30) x
         call wlog(slog)
   30    format (' x = ', 1p, 2e14.6, ' is .le. 0 in bjnser')
         stop 'bjnser 2'
      endif

      lp1 = l+1
      u = x**2 / 2

c     make djl = 1 * 3 * 5 * ... * (2*l+1),
c          dnl = 1 * 3 * 5 * ... * (2*l-1)
      djl = 1
      fac = -1
      do 50 il = 1, lp1
         fac = fac + 2
         djl = fac * djl
   50 continue
      dnl = djl / (2*l+1)

      if (ifl .eq. 2)   goto 90
c     make jl
c     pj is term in { } in 10.1.2, del is last factor in the series
c     convergence test is (last factor)/(total term) <= tol
      pj = 1
      nf = 1
      nfac = 2*l + 3
      den = nfac
      sgn = -1
      ux = u
      do 60 il = 1, niter
         del = sgn*ux / den
         pj = pj + del
         trel = abs (del / pj)
         if (trel .le. tol)  goto 80
         sgn = -sgn
         ux = u*ux
         nf = nf+1
         nfac = nfac+2
         den = nf * nfac * den
   60 continue
      stop  'jl does not converge in bjnser'
   80 jl = pj * (x**l) / djl

   90 if (ifl.eq.1) return
c     make nl
c     pn is term in { } in 10.1.3, del is last factor in the series
c     convergence test is (last factor)/(total term) <= tol
      pn = 1
      nf = 1
      nfac = 1 - 2*l
      den = nfac
      sgn = -1
      ux = u
      do 100  il = 1, niter
         del = sgn * ux / den
         pn = pn + del
         trel = abs (del / pn)
         if (trel .le. tol) goto 120
         sgn = -sgn
         ux = u*ux
         nf = nf+1
         nfac = nfac+2
         den = nf * nfac * den
  100 continue
      stop  'nl does not converge in bjnser'
  120 nl = -pn * dnl / (x**lp1)

      return
      end
      subroutine conv(omega,xsec,ne1,vicorr)
c     multiply xsec by theta(omega-efermi) and
c     convolute xsec(omega) with  xloss/((omega-omega0)**2+xloss**2)/pi
c     the result is xsec0(omega0)

      implicit double precision (a-h, o-z)
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
      dimension  omega(nex)
      complex*16 xsec(nex), xsec0(nex), xsecdx

      complex*16 conv1
      external conv1

      do 100 ie = 1,ne1
         xsec0(ie) = 0.0d0
         omega0 = omega(ie)
c        Add one more point to correct for the finite grid
c        at large energies. Use linear interpolation.
         dx = max( omega(ne1) - omega(ne1-1), 50*vicorr)
         xlast = omega(ne1)+dx
         dx = dx / ( omega(ne1) - omega(ne1-1))
         xsecdx = xsec(ne1)+ (xsec(ne1)-xsec(ne1-1)) * dx

c        first interval
         do 50  i = 1, ne1-1
            xsec0(ie) = xsec0(ie) +
     1      conv1(omega(i),omega(i+1),xsec(i),xsec(i+1),omega0,vicorr)
  50     continue
c        last interval
         xsec0(ie) = xsec0(ie) +
     1   conv1(omega(ne1),xlast,xsec(ne1),xsecdx,omega0,vicorr)
         xsec0(ie) = xsec0(ie) /real(pi)
  100 continue
      do 200 ie = 1, ne1
  200 xsec(ie) = xsec0(ie)

      return
      end

      complex*16 function conv1(x1,x2,y1,y2,x0,xloss)
c     convolution of function 1/(omega-omega0-i*xloss)/pi
c     makes linear interpolation for function between x1,x2 and
c     takes advantage that the integral can be taken analytically.
      implicit double precision (a-h, o-z)
      complex*16  y1, y2, t, coni,dum, a, b
      parameter (coni = (0.0,1.0))

      d = (x2-x1) / 2.0
      a = dble(y2-y1) / 2.0
      b = dble(y2+y1) / 2.0
      t = d / ( (x1+x2)/2 - x0 - coni*xloss )
      if (abs(t) .ge. 0.1) then
         dum = 2.0*a + (b - a/t) * log((1+t)/(1-t))
      else
         dum = 2.0*b*(t+t**3 / 3.0) - 2.0/3.0 * a*t**2
      endif
      conv1 = dimag (dum)

      d = (x2-x1) / 2.0
      a = dimag(y2-y1) / 2.0
      b = dimag(y2+y1) / 2.0
      t = d / ( (x1+x2)/2 - x0 - coni*xloss )
      if (abs(t) .ge. 0.1) then
         dum = 2.0*a + (b - a/t) * log((1+t)/(1-t))
      else
         dum = 2.0*b*(t+t**3 / 3.0) - 2.0/3.0 * a*t**2
      endif
      conv1 = conv1 + coni* dimag( dum)

      return
      end
      subroutine cpl0 (x, pl0, lmaxp1)
      implicit double precision (a-h, o-z)

c-----------------------------------------------------------------------
c
c     cpl0:  Calculate associated legendre polynomials p_l0(x)
c            by recursion.
c            Adapted from aslgndr.
c
c     first written: (25 june 86) by j. j. rehr
c
c     version 1 (25 june 86) (aslgndr)
c     version 2 (March, 1992) siz
c
c-----------------------------------------------------------------------

      dimension pl0 (lmaxp1)

      lmax = lmaxp1-1

c     calculate legendre polynomials p_l0(x) up to l=lmax
      pl0(1) = 1
      pl0(2) = x
      do 10  il = 2, lmax
         l = il-1
         pl0(il+1) = ( (2*l+1)*x*pl0(il) - l*pl0(l) ) / il
   10 continue

      return
      end
      subroutine csomm (dr,dp,dq,dpas,da,m,np)
c Modified to use complex p and q.  SIZ 4/91
c integration by the method of simpson of (dp+dq)*dr**m from
c 0 to r=dr(np)
c dpas=exponential step;
c for r in the neighborhood of zero (dp+dq)=cte*r**da
c **********************************************************************
      implicit double precision (a-h,o-z)
      dimension dr(*)
      complex*16  dp(*),dq(*),da,dc
      mm=m+1
      d1=da+mm
      da=0.0
      db=0.0
      do 70 i=1,np
      dl=dr(i)**mm
      if (i.eq.1.or.i.eq.np) go to 10
      dl=dl+dl
      if ((i-2*(i/2)).eq.0) dl=dl+dl
   10 dc=dp(i)*dl
      da=da+dc
      dc=dq(i)*dl
      da=da+dc
   70 continue
      da=dpas*da/3
      dd=exp(dpas)-1.0
      db=d1*(d1+1.0)*dd*exp((d1-1.0)*dpas)
      db=dr(1)*(dr(2)**m)/db
      dd=(dr(1)**mm)*(1.0+1.0/(dd*(d1+1.0)))/d1
      da=da+dd*(dp(1)+dq(1))-db*(dp(2)+dq(2))
      return
      end
      subroutine csomm2 (dr,dp,dpas,da,rnrm,np)
c Modified to use complex p and q.  SIZ 4/91
c Modified to use double simpson integration ALA 3/97
c integration by the method of simpson of dp*dr from
c 0 to r=rnrm  with proper end corrections
c dpas=exponential step;
c for r in the neighborhood of zero dp=cte*r**da
c **********************************************************************
      implicit double precision (a-h,o-z)
      dimension dr(*)
      complex*16  dp(*),da,dc

      d1=dble(da)+1
      da=0.0
      db=0.0
c      np-2=inrm -point of grid just below rnrm
      a1=log(rnrm/dr(np-2)) / dpas
      a2=a1**2/8.0d0
      a3=a1**3/12.0d0
      do 70 i=1,np
         if (i.eq.1) then
            dc=dp(i) *dr(i)*9.0d0/24.0d0
         elseif (i.eq.2) then
            dc=dp(i) *dr(i)*28.0d0/24.0d0
         elseif (i.eq.3) then
            dc=dp(i)*dr(i)*23.0d0/24.0d0
         elseif (i.eq.np-3) then
            dc=dp(i)*dr(i)*(25.0d0/24.0d0-a2+a3)
         elseif (i.eq.np-2) then
            dc=dp(i)*dr(i)*(0.5d0+a1-3*a2-a3)
         elseif (i.eq.np-1) then
            dc=dp(i)*dr(i)*(-1.0d0/24.0d0+5*a2-a3)
         elseif (i.eq.np) then
            dc=dp(i)*dr(i)*(-a2+a3)
         else
c           like trapesoidal rule
            dc=dp(i)*dr(i)
         endif
         da=da+dc
   70 continue
      da=dpas*da

c     add initial point (r=0) correction
      dd=exp(dpas)-1.0
      db=d1*(d1+1.0)*dd*exp((d1-1.0)*dpas)
      db=dr(1)/db
      dd=(dr(1))*(1.0+1.0/(dd*(d1+1.0)))/d1
      da=da+dd*dp(1)-db*dp(2)
      return
      end
      double precision function cwig3j (j1,j2,j3,m1,m2,ient)
c     wigner 3j coefficient for integers  (ient=1)
c                         or semiintegers (ient=2)
c     other arguments should be multiplied by ient

      implicit double precision (a-h,o-z)
      parameter (idim = 58)
      character*512 slog
c     dimensions  modified for larger arguments by ala 12.12.94
      dimension al(idim+1),m(12)
      save ini, al
      data ini/1/
c     idim-1 is the largest argument of factorial to calculate

      m3=-m1-m2
      if (ini) 1,21,1
c        initialisation of the log's of the factorials
 1    ini=0
      al(1)=0.0d 00
      do 11 i=1,idim
         b=i
 11      al(i+1)=al(i)+ log(b)
 21   cwig3j=0.0d 00
      if (((ient-1)*(ient-2)).ne.0) go to 101
      ii=ient+ient
c        test triangular inequalities, parity and maximum values of m
      if (( abs(m1)+ abs(m2)).eq.0.and.mod(j1+j2+j3,ii).ne.0) go to 99
      m(1)=j1+j2-j3
      m(2)=j2+j3-j1
      m(3)=j3+j1-j2
      m(4)=j1+m1
      m(5)=j1-m1
      m(6)=j2+m2
      m(7)=j2-m2
      m(8)=j3+m3
      m(9)=j3-m3
      m(10)=j1+j2+j3+ient
      m(11)=j2-j3-m1
      m(12)=j1-j3+m2
      do 41 i=1,12
         if (i.gt.10) go to 31
         if (m(i).lt.0) go to 99
 31      if (mod(m(i),ient).ne.0) go to 101
         m(i)=m(i)/ient
         if (m(i).gt.idim) go to 101
 41   continue

c        calculate 3j coefficient
      max0= max(m(11),m(12),0)+1
      min0= min(m(1),m(5),m(6))+1
      isig=1
      if (mod(max0-1,2).ne.0) isig=-isig
      c=-al(m(10)+1)
      do 61 i=1,9
 61   c=c+al(m(i)+1)
      c=c/2.0d 00
      do 71 i=max0,min0
      j=2-i
      b=al(i)+al(j+m(1))+al(j+m(5))+al(j+m(6))+al(i-m(11))+al(i-m(12))
      cwig3j=cwig3j+isig* exp(c-b)
 71   isig=-isig
      if (mod(j1-j2-m3,ii).ne.0) cwig3j=-cwig3j
 99   return
 101     write(slog,'(a,6i5)') 'error in cwig3j ',j1,j2,j3,m1,m2,ient
         call wlog(slog)
      stop
      end
      double precision function determ(array,nord,nrows)
c
c     calculate determinate of a square matrix
c        (from bevington "data reduction and error analysis
c         for the physical sciences" pg 294)
c     array: matrix to be analyzed
c     nord: order of matrix
c     nrows:  first dimension of matrix in calling routine
c
      double precision array(nrows,nrows)
      determ = 1.
      do 150 k=1,nord
c
c
        if (array(k,k).ne.0) go to 130
        do 100 j=k,nord
          if (array(k,j).ne.0) go to 110
  100   continue
        determ = 0.
        go to 160
c
  110   do 120 i=k,nord
          saved = array(i,j)
          array(i,j) = array(i,k)
  120   array(i,k) = saved
        determ = -determ
c
  130   determ = determ*array(k,k)
        if (k.ge.nord) go to 150
        k1 = k+1
        do 140 i=k1,nord
          do 140 j=k1,nord
  140   array(i,j) = array(i,j)-array(i,k)*array(k,j)/array(k,k)
  150 continue
  160 return
c end double precision function determ
      end
      double precision function dist (r0, r1)
c     find distance between cartesian points r0 and r1
      implicit double precision (a-h, o-z)
      dimension r0(3), r1(3)
      dist = 0
      do 10  i = 1, 3
         dist = dist + (r0(i) - r1(i))**2
   10 continue
      dist = sqrt (dist)
      return
      end
      double precision function rotwig (beta, jj, m1, m2, ient)
c     uses Wigner formula (Messiah eq.C.72) to calculate rotation matrix
c     for integers  (ient=1)  or semiintegers (ient=2)
c     other arguments (except beta) should be multiplied by ient

      implicit double precision (a-h,o-z)
      parameter (idim = 58)
c     dimensions  modified for larger arguments by ala 12.12.94
      dimension al(idim+1),m(12)
      save ini, al
      data ini/1/
c     idim-1 is the largest argument of factorial to calculate

      if (((ient-1)*(ient-2)).ne.0) stop ' Illegal ient in rotwig.'

      if (ini.eq.1) then
c       initialisation of the log's of the factorials
        ini=0
        al(1)=0.0d 00
        do 11 i=1,idim
           b=i
 11        al(i+1)=al(i)+ log(b)
      endif
      rotwig = 0.d0

      if ( m1.ge.0 .and. abs(m1).ge.abs(m2)) then
         m1p = m1
         m2p = m2
         betap = beta
         isign = 1
      elseif (m2.ge.0 .and. abs(m2).ge.abs(m1)) then
         m1p = m2
         m2p = m1
         betap = - beta
         isign = 1
      elseif (m1.le.0 .and. abs(m1).ge.abs(m2)) then
         m1p = - m1
         m2p = - m2
         betap = beta
         isign = (-1)**( (m1-m2)/ient )
      else
         m1p = - m2
         m2p = - m1
         betap = - beta
         isign = (-1)**( (m2-m1)/ient )
      endif

      temp = 0.d0
      zeta = cos ( betap / 2.d0 )
      eta  = sin ( betap / 2.d0 )
      do 100 it = m1p - m2p, jj - m2p, ient
        m(1) = 1 + (jj+m1p) / ient
        m(2) = 1 + (jj-m1p) / ient
        m(3) = 1 + (jj+m2p) / ient
        m(4) = 1 + (jj-m2p) / ient
        m(5) = 1 + (jj+m1p-it) / ient
        m(6) = 1 + (jj-m2p-it) / ient
        m(7) = 1 + it / ient
        m(8) = 1 + (m2p-m1p+it) / ient
        m(9)  = (2*jj+m1p-m2p-2*it) / ient
        m(10) = (2*it-m1p+m2p) / ient
        factor = 0.d0
        do 110 i = 1,4
  110     factor = factor + al(m(i))/2.d0 - al(m(i+4))
c       special cases to resolve 0.d0**0 problem (a.ankudinov, may 2001)
        if (m(10).eq.0 .and. m(9).eq.0) then
          temp = temp + (-1)**(it/ient)*exp(factor)
        elseif (m(10).eq.0) then
          temp = temp + (-1)**(it/ient)*zeta**m(9)*exp(factor)
        elseif (m(9).eq.0) then
          temp = temp + (-1)**(it/ient)*eta**m(10)*exp(factor)
        else
c         general expression
          temp = temp+ (-1)**(it/ient)*zeta**m(9)*eta**m(10)*exp(factor)
        endif
  100 continue

      rotwig = isign * temp

      return
      end
      subroutine phamp (rmt, pu, qu, ck, jl, nl, jlp, nlp, ikap,
     1                  ph, amp)
c     calculate phase shift at mt radius
c     needs to calculate atan of complex variable (coded below)
      implicit double precision (a-h, o-z)
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
      external besjn, atan2c

      complex*16 pu, qu, ck,  jl, nl, jlp, nlp, ph, amp
      complex*16 xkr, a, b, factor

c     initialize staff
      xkr = ck*rmt
      isign=1
      if (ikap.lt.0) isign = -1
      a = ck*alphfs
      factor = isign*a/(1+sqrt(1+a**2))

c     find a and b that pu = rmt*(a*jl+b*nl), qu=factor*rmt*(a*jlp+b*nlp)
      a = isign*ck*xkr* (pu*nlp - qu*nl/factor)
      b = isign*ck*xkr* (qu*jl/factor - pu*jlp)

c     pu =  amp * rmt * (jl*cos(ph) - nl*sin(ph))
c     qu =  amp * rmt * (jlp*cos(ph) - nlp*sin(ph)) * factor
c     tan(ph) = - b/a
      b = -b
      call atan2c ( a, b, amp, ph)

      return
      end
      subroutine atancc(temp, phx)
c     phx=atan(temp), for complex numbers
      implicit double precision (a-h, o-z)
      complex*16 temp, phx

      xx = dble (temp)
      yy = dimag(temp)
      if (xx .ne. 0)  then
         alph = (1 - xx**2 - yy**2)
         alph = sqrt(alph**2 + 4*xx**2) - alph
         alph = alph / (2 * xx)
         alph = atan (alph)
      else
         alph = 0
      endif
      beta = (xx**2 + (yy+1)**2) / (xx**2 + (yy-1)**2)
      beta = log(beta) / 4
      phx = dcmplx (alph, beta)

      return
      end

      subroutine atan2c(a, b, ampl, phx)
c     for complex a, b find complex ampl, phx such that:
c     a= ampl*cos(phx)  and  b= ampl*sin(phx)
c     phx=atan(b/a)
      implicit double precision (a-h, o-z)
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      complex*16 a, b, ampl, phx, temp

      aa = abs(a)
      bb = abs(b)
      if (aa+bb.eq. 0) then
         ampl=0.d0
         phx =0.d0
      elseif ( aa.gt.bb) then
         temp = b/a
         call atancc ( temp, phx)
         ampl = a / cos(phx)
      else
         temp = a/b
         call atancc ( temp, phx)
         phx = pi / 2 - phx
         ampl = b/sin(phx)
      endif

      if (dble(ampl).lt. 0.d0) then
         ampl = -ampl
         phx = phx + pi
      endif

      return
      end
      subroutine exjlnl (z, l, jl, nl)

c     purpose:  to calculate the spherical bessel functions jl and nl
c               for l = 0 to 6  using exact analytic expression
c
c     arguments:
c       z = argument of jl and nl
c       l = integer order of spherical bessel function
c       jl = jl bessel function (abramowitz conventions)
c       nl = nl bessel function (abramowitz yl conventions)
c            Note that this nl = abramowitz yl.
c
c       analytic expressions from abramowitz 10.1.11 and 10.1.12
c       recurrence relation to get analytic j4,n4  eqns 10.1.19-22 ala

      implicit double precision (a-h, o-z)

      complex*16 z, jl, nl

      complex*16 cosz, sinz

c     Exact formulae unstable for very small z, so use series
c     expansion there.  Limit of .3 chosen for 9 digit agreement.
      if (abs(z) .lt. 0.3)  then
         call bjnser (z, l, jl, nl, 0)
      else
c        use analytic formulae
         cosz = cos(z)
         sinz = sin(z)

         if (l .eq. 0)  then
            jl =  sinz / z
            nl = -cosz / z

         elseif (l .eq. 1)  then
            jl =  sinz/z**2 - cosz/z
            nl = -cosz/z**2 - sinz/z

         elseif (l .eq. 2)  then
            jl = ( 3/z**3 - 1/z)*sinz - 3*cosz/z**2
            nl = (-3/z**3 + 1/z)*cosz - 3*sinz/z**2

         elseif (l .eq. 3)  then
            jl = ( 15/z**4 - 6/z**2)*sinz + (-15/z**3 + 1/z)*cosz
            nl = (-15/z**4 + 6/z**2)*cosz + (-15/z**3 + 1/z)*sinz

         elseif (l .eq. 4)  then
            jl = ( 105/z**5 - 45/z**3 + 1/z )*sinz +
     1                ( -105/z**4 + 10/z**2 )*cosz
            nl = (-105/z**5 + 45/z**3 - 1/z )*cosz +
     1                ( -105/z**4 + 10/z**2 )*sinz

         elseif (l .eq. 5)  then
            jl = ( 945/z**6 - 420/z**4 + 15/z**2 )*sinz +
     1              ( -945/z**5 + 105/z**3 - 1/z )*cosz
            nl = (-945/z**6 + 420/z**4 - 15/z**2 )*cosz +
     1              ( -945/z**5 + 105/z**3 - 1/z )*sinz

         elseif (l .eq. 6)  then
            jl = ( 10395/z**7 - 4725/z**5 + 210/z**3 - 1/z )*sinz +
     1              ( -10395/z**6 + 1155/z**4 - 21/z**2 )*cosz
            nl = (-10395/z**7 + 4725/z**5 - 210/z**3 + 1/z )*cosz +
     1              ( -10395/z**6 + 1155/z**4 - 21/z**2 )*sinz

         else
            stop 'exjlnl, l out of range'
         endif
      endif

      return
      end
      subroutine polint( xa, ya, n, x, y, dy)
c     draws a polynimial P(x) of order (n-1) through n points.
c     returns y = P(x) and dy - estimate of the error
c     adapted  from numerical recipies in fortran by Press et al.

      implicit double precision (a-h,o-z)
      integer n, nmax
      parameter (nmax=4)
      dimension xa(nmax), ya(nmax), c(nmax), d (nmax)

      ns = 1
      dif = abs (x-xa(1))
      do 10 i=1,n
         dift = abs(x-xa(i))
         if (dift.lt.dif) then
            ns = i
            dif = dift
         endif
         c(i) = ya(i)
         d(i) = ya(i)
  10  continue
      y = ya(ns)
      ns = ns-1
      do 30 m=1,n-1
         do 20 i=1,n-m
            ho = xa(i)-x
            hp = xa(i+m)-x
            w = c(i+1) - d(i)
            den = ho-hp
            if (den.eq.0) pause 'failure in polint'
            den = w/den
            d(i) = hp*den
            c(i) = ho*den
  20     continue
         if (2*ns .lt. n-m) then
            dy = c(ns+1)
         else
            dy = d(ns)
            ns = ns-1
         endif
         y = y + dy
  30  continue

      return
      end
      function sdist (r0, r1)
c     find distance squared between cartesian points r0 and r1
c     single precision
      dimension r0(3), r1(3)
      sdist = 0
      do 10  i = 1, 3
         sdist = sdist + (r0(i) - r1(i))**2
   10 continue
      sdist = sqrt(sdist)
      return
      end
      subroutine somm (dr,dp,dq,dpas,da,m,np)
c
c integration by the method of simpson of (dp+dq)*dr**m from
c 0 to r=dr(np)
c dpas=exponential step;
c for r in the neighborhood of zero (dp+dq)=cte*r**da
c **********************************************************************
      implicit double precision (a-h,o-z)
      dimension dr(np), dp(np), dq(np)
      mm=m+1
      d1=da+mm
      da=0.0
      db=0.0
      do 70 i=1,np
      dl=dr(i)**mm
      if (i.eq.1.or.i.eq.np) go to 10
      dl=dl+dl
      if ((i-2*(i/2)).eq.0) dl=dl+dl
   10 dc=dp(i)*dl
      if (dc) 20,40,30
   20 db=db+dc
      go to 40
   30 da=da+dc
   40 dc=dq(i)*dl
      if (dc) 50,70,60
   50 db=db+dc
      go to 70
   60 da=da+dc
   70 continue
      da = dpas * (da + db) / 3.0
      dc=exp(dpas)-1.0
      db=d1*(d1+1.0)*dc*exp((d1-1.0)*dpas)
      db=dr(1)*(dr(2)**m)/db
      dc=(dr(1)**mm)*(1.0+1.0/(dc*(d1+1.0)))/d1
      da=da+dc*(dp(1)+dq(1))-db*(dp(2)+dq(2))
      return
      end
      subroutine somm2 (dr,dp,dpas,da,rnrm,m,np)
c Modified to use complex p and q.  SIZ 4/91
c Modified to use double simpson integration ALA 3/97
c integration by the method of simpson of dp*dr from
c 0 to r=rnrm  with proper end corrections
c dpas=exponential step;
c for r in the neighborhood of zero dp=cte*r**da
c **********************************************************************
      implicit double precision (a-h,o-z)
      dimension dr(*)
      dimension  dp(*)

      mm = m + 1
      d1=dble(da)+mm
      da=0.0
      db=0.0
c      np-2=inrm -point of grid just below rnrm
      a1=log(rnrm/dr(np-2)) / dpas
      a2=a1**2/8.0d0
      a3=a1**3/12.0d0
      do 70 i=1,np
         if (i.eq.1) then
            dc=dp(i) *dr(i)**mm*9.0d0/24.0d0
         elseif (i.eq.2) then
            dc=dp(i) *dr(i)**mm*28.0d0/24.0d0
         elseif (i.eq.3) then
            dc=dp(i)*dr(i)**mm*23.0d0/24.0d0
         elseif (i.eq.np-3) then
            dc=dp(i)*dr(i)**mm*(25.0d0/24.0d0-a2+a3)
         elseif (i.eq.np-2) then
            dc=dp(i)*dr(i)**mm*(0.5d0+a1-3*a2-a3)
         elseif (i.eq.np-1) then
            dc=dp(i)*dr(i)**mm*(-1.0d0/24.0d0+5*a2-a3)
         elseif (i.eq.np) then
            dc=dp(i)*dr(i)**mm*(-a2+a3)
         else
c           like trapesoidal rule
            dc=dp(i)*dr(i)**mm
         endif
         da=da+dc
   70 continue
      da=dpas*da

c     add initial point (r=0) correction
      dd=exp(dpas)-1.0
      db=d1*(d1+1.0)*dd*exp((d1-1.0)*dpas)
      db=dr(1)*(dr(2)**m)/db
      dd=(dr(1)**mm)*(1.0+1.0/(dd*(d1+1.0)))/d1
      da=da+dd*dp(1)-db*dp(2)
      return
      end
      subroutine strap (x, y, n, sum)

c     Trapeziodal integration of y(x), result in sum
c     SINGLE PRECISION
c     modified by ala to handle cases for E<Efermi
c     sum only positive numbers

      dimension x(n), y(n)

      sum = y(1) * abs(x(2) - x(1))
      do 10  i = 2, n-1
         sum = sum + y(i) * abs(x(i+1) - x(i-1))
   10 continue
      sum = sum + y(n) * abs(x(n) - x(n-1))
      sum = sum/2

      return
      end
c     interpolation and extrapolation by m-th order polynomial
c     maximum m = 3. Change nmax if needed.
c     Input x and y arrays, returns y value y0 at requested x value x0.
c     Dies on error.

      subroutine terp (x, y, n, m, x0, y0)
      implicit double precision (a-h, o-z)

      dimension x(n), y(n)

c     Find out between which x points x0 lies
      i = locat (x0, n, x)
      k = min( max(i-m/2,1) , n-m )
      call polint( x(k), y(k), m+1, x0, y0, dy)

      return
      end

      function locat (x, n, xx)
      integer  u, m, n
      double precision x, xx(n)

c     Binary search for index of grid point immediately below x.
c     Array xx required to be monotonic increasing.
c     Returns
c     0            x <  xx(1)
c     1            x =  xx(1)
c     i            x =  xx(i)
c     n            x >= xx(n)

      locat = 0
      u = n+1

   10 if (u-locat .gt. 1)  then
         m = (u + locat) / 2
         if (x .lt. xx(m))  then
            u = m
         else
            locat = m
         endif
         goto 10
      endif

      return
      end

c     These routines, terp1 and locat1, are special versions to
c     be used with ff2chi, which uses some single and some double
c     precision.  They are the same as the routines in terp.f.

      subroutine terp1 (x, y, n, x0, y0)
      implicit double precision (a-h, o-z)

      real x(n), y(n)

c     Find out between which x points x0 lies
      i = locat1 (x0, n, x)
c     if i < 1, set i=1, if i > n-1, set i=n-1
      i = max (i, 1)
      i = min (i, n-1)

      if (x(i+1) - x(i) .eq. 0)  stop 'TERP-1'

      y0 = y(i) +  (x0 - x(i)) * (y(i+1) - y(i)) / (x(i+1) - x(i))

      return
      end

      function locat1 (x, n, xx)
      integer  u, m, n
      double precision x
      real xx(n)

c     Binary search for index of grid point immediately below x.
c     Array xx required to be monotonic increasing.
c     Returns
c     0            x <  xx(1)
c     1            x =  xx(1)
c     i            x =  xx(i)
c     n            x >= xx(n)

      locat1 = 0
      u = n+1

   10 if (u-locat1 .gt. 1)  then
         m = (u + locat1) / 2
         if (x .lt. xx(m))  then
            u = m
         else
            locat1 = m
         endif
         goto 10
      endif

      return
      end
c     interpolation and extrapolation by m-th order polynomial
c     maximum m = 3. Change nmax if needed.
c     Input x and y arrays, returns y value y0 at requested x value x0.
c     Dies on error.

      subroutine terpc (x, y, n, m, x0, y0)
      implicit double precision (a-h, o-z)

      complex*16 y, y0, dy
      dimension x(n), y(n)

c     Find out between which x points x0 lies
      i = locat (x0, n, x)
      k = min( max(i-m/2,1) , n-m )
      call polinc( x(k), y(k), m+1, x0, y0, dy)

      return
      end

      subroutine polinc( xa, ya, n, x, y, dy)
c     draws a polynimial P(x) of order (n-1) through n points.
c     returns y = P(x) and dy - estimate of the error
c     adapted  from numerical recipies in fortran by Press et al.

      implicit double precision (a-h,o-z)
      complex*16 ya,y,dy,c,d,w,den
      integer n, nmax
      parameter (nmax=4)
      dimension xa(nmax), ya(nmax), c(nmax), d (nmax)

      ns = 1
      dif = abs (x-xa(1))
      do 10 i=1,n
         dift = abs(x-xa(i))
         if (dift.lt.dif) then
            ns = i
            dif = dift
         endif
         c(i) = ya(i)
         d(i) = ya(i)
  10  continue
      y = ya(ns)
      ns = ns-1
      do 30 m=1,n-1
         do 20 i=1,n-m
            ho = xa(i)-x
            hp = xa(i+m)-x
            w = c(i+1) - d(i)
            den = ho-hp
            if (den.eq.0) stop 'failure in polint'
            den = w/den
            d(i) = hp*den
            c(i) = ho*den
  20     continue
         if (2*ns .lt. n-m) then
            dy = c(ns+1)
         else
            dy = d(ns)
            ns = ns-1
         endif
         y = y + dy
  30  continue

      return
      end
      subroutine trap (x, y, n, sum)
      implicit double precision (a-h, o-z)

c     Trapeziodal integration of y(x), result in sum

      dimension x(n), y(n)

      sum = y(1) * (x(2) - x(1))
      do 10  i = 2, n-1
         sum = sum + y(i) * (x(i+1) - x(i-1))
   10 continue
      sum = sum + y(n) * (x(n) - x(n-1))
      sum = sum/2

      return
      end
      SUBROUTINE CQdrtc(Coef,Sol,NSol)
c     Combutes the zeros of a quadratic polynomial
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Input
c     Coef - array of coefficients
      COMPLEX*16 Coef(3)
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Output
c     Sol  - Array of solutions
c     NSol - # of solutions (only one if Coef(1) = 0 etc.)
c     NSol = -1 means a and b are zero
      COMPLEX*16 Sol(2)
      INTEGER NSol
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Local Variables
      COMPLEX*16 q, Sqrt
      DOUBLE PRECISION Sgn

      IF(Coef(1).eq.0.d0) THEN
         IF(Coef(2).eq.0.d0) THEN
            NSol = -1
            RETURN
         ELSE
            NSol = 1
            Sol(1) = -Coef(3)/Coef(2)
         END IF
      ELSE
         NSol = 2
         Root = Sqrt(Coef(2)**2-4.d0*Coef(1)*Coef(3))
         Sgn  = SIGN(DBLE(CONJG(Coef(2))*Root),1.d0)
         q    = -0.5d0*(Coef(2) + Sgn*Root)

         Sol(1) = q/Coef(1)
         Sol(2) = Coef(3)/q
      END IF

      RETURN
      END

      SUBROUTINE CCubic(Coef,Sol,NSol)
c     Combutes the zeros of a cubic polynomial
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Input
c     Coef - array of coefficients
      COMPLEX*16 Coef(4)
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Output
c     Sol  - Array of solutions
c     NSol - # of solutions (only one if Coef(1) = 0 etc.)
c     NSol = -1 means a, b, and c are zero
      COMPLEX*16 Sol(4)
      INTEGER NSol
ccccccccccccccccccccccccccccccccccccccccccccccccc
c     Local Variables
      COMPLEX*16 P1, P2, Q, R, Coef2(3), a, b, c
      DOUBLE PRECISION Sgn, Theta
c     PARAMETERS
      COMPLEX*16 I
      PARAMETER(I = (0.d0, 1.d0))
      DOUBLE PRECISION Pi
      PARAMETER(Pi = 3.141592653589793238462643d0)

      IF(Coef(1).eq.0.d0) THEN
         Coef2(1) = Coef(2)
         Coef2(2) = Coef(3)
         Coef2(3) = Coef(4)
         CALL CQdrtc(Coef2,Sol,NSol)
      ELSE
         a = Coef(2)/Coef(1)
         b = Coef(3)/Coef(1)
         c = Coef(4)/Coef(1)
         NSol = 3
         Q = (a**2 - 3.d0*b)/9.d0
         R = (2.d0*a**3 - 9.d0*a*b + 27.d0*c)/54.d0

         IF(((DIMAG(Q).eq.0.d0).and.(DIMAG(R).eq.0.d0)).and.
     &        (DIMAG(R**2).lt.DIMAG(Q**3))) THEN
            Theta = ACOS (DBLE(R/SQRT(Q**3)))
            Sol(1) = -2*SQRT(Q)*Cos(Theta/3.d0) - a/3.d0
            Sol(2) = -2*SQRT(Q)*Cos((Theta+2.d0*Pi)/3.d0) - a/3.d0
            Sol(3) = -2*SQRT(Q)*Cos((Theta-2.d0*Pi)/3.d0) - a/3.d0
         ELSE
            Sgn = SIGN(1.d0, DBLE(CONJG(R)*SQRT(R**2-Q**3)))
            P1 = -(R + Sgn*SQRT(R**2-Q**3))**(1.d0/3.d0)
            IF(P1.eq.0.d0) THEN
               P2 = 0.d0
            ELSE
               P2 = Q/P1
            END IF
            Sol(1) = (P1 + P2) - a/3.d0
            Sol(2) = -0.5d0*(P1 + P2) - a/3.d0 +
     &           I*SQRT(3.d0)/2.d0*(P1-P2)
            Sol(3) = -0.5d0*(P1 + P2) - a/3.d0 -
     &           I*SQRT(3.d0)/2.d0*(P1-P2)
         END IF
      END IF

      RETURN
      END

c///////////////////////////////////////////////////////////////////////
c Distribution:  COMMON 1.0
c Copyright (c) [2002] University of Washington
c
c This software was prepared in part with US Government Funding under
c DOE contract DE-FG03-97ER45623.

c Redistribution and use of this Distribution in source and binary
c formats, with or without modification is permitted, provided the
c following conditions are met:
c
c Redistributions must retain the above notices and the following list
c of conditions and disclaimer;
c
c Modified formats carry the marking
c     "Based on or developed using Distribution: COMMON 1.0
c      COMMON 1.0 Copyright (c) [2002] University of Washington"
c
c Recipient acknowledges the right of the University of Washington to
c prepare uses of this Distribution and its modifications that may be
c substantially similar or functionally equivalent to
c Recipient-prepared modifications.
c
c Recipient and anyone obtaining access to the Distribution through
c recipient's actions accept all risk associated with possession and
c use of the Distribution.
c
c THIS SOFTWARE IS PROVIDED ``AS IS'' AND ANY EXPRESS OR IMPLIED
c WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
c MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED.
c IN NO EVENT SHALL THE UNIVERSITY OF WASHINGTON OR CONTRIBUTORS TO THE
c DISTRIBUTION BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
c EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
c PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
c REVENUE; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
c LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
c NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
c SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
c///////////////////////////////////////////////////////////////////////
c License is applicable for routines below, until otherwise specified.
c
      subroutine chopen (ios, fname, mod)
c     Writes error msg and stops if error in ios flag from open
c     statement.  fname is filename, mod is module with failed open.
      character*(*) fname, mod
      character*512 slog

c     open successful
      if (ios .le. 0)  return

c     error opening file, tell user and die.
      i = istrln(fname)
      j = istrln(mod)
      write(slog,100)  fname(1:i), mod(1:j)
      call wlog(slog)

  100 format (' Error opening file, ', a,
     2        ' in module ', a)

      call wlog(' Fatal error')
      call par_stop('CHOPEN')
      end
      subroutine fixdsp (dxorg, dxnew, dgc0, dpc0, dgcx, dpcx, jnew)

c     This fixes up the dirac spinor components (dgc and dpc) from ATOM
c     for the xsect code.

      implicit double precision (a-h, o-z)

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}

      dimension dgc0(251), dpc0(251)
      dimension dgcx(nrptx), dpcx(nrptx)

      dimension xorg(nrptx), xnew(nrptx)

      parameter (xx00 = 8.8)

c     statement functions to do indexing.  delta is 'dx' for current
c     grid.  jjj is index of grid point immediately before 'r'
      xxx(j) = -xx00 + (j-1)*delta
      rrr(j) = exp (-xx00 + (j-1)*delta)
      jjj(r) = (log(r) + xx00) / delta + 1

c     Use linear interpolation in x whether necessary or not.  If
c     new grid is same as old, it shouldn't make any difference.

c     relation between x, r, and j.  xx00 = 8.8 for all grids
c     in this version, change it if more flexibility is necessary.
c     xx = -xx00 + (j-1)*delta
c     rr = exp (xx)
c     jj = (log(r) + xx00) / delta + 1; this is j immediately BELOW r

c     The dgc and dpc arrays are zero beyond a certain point, usually
c     inside the muffin tin radius.  Find this distance.
      do 100  i = 251, 1, -1
         if ( abs(dgc0(i)) .ge. 1.0d-11 .or.
     1        abs(dpc0(i)) .ge. 1.0d-11 )  then
            imax = i
            goto 16
         endif
  100 continue
      call wlog(' Should never see this line from sub fixdsp')
   16 continue
c     jmax is the first point where both dpc and dgc are zero in
c     the original grid
      jmax = imax + 1
      if (jmax.gt.251) jmax = 251

      delta = dxorg
      do 10  j = 1, jmax
         xorg(j) = xxx(j)
   10 continue
      rmax = rrr(jmax)

c     How far out do we go in the new grid?  To the last new grid
c     point before jmax.  Everything will be zero beyond jmax.
      delta = dxnew
      jnew = jjj(rmax)
      do 20  j = 1, jnew
         xnew(j) = xxx(j)
   20 continue

c     interpolate to new grid using x, only inside of rmax
      do 30  j = 1, jnew
         call terp (xorg, dgc0,  jmax, 3, xnew(j), dgcx(j))
         call terp (xorg, dpc0,  jmax, 3, xnew(j), dpcx(j))
   30 continue

c     and zero the arrays past rmax
      do 32  j = jnew+1, nrptx
         dgcx(j) = 0
         dpcx(j) = 0
   32 continue

      return
      end
      subroutine fixdsx (iph, dxorg, dxnew, dgc, dpc, dgcn, dpcn)

c     This fixes up the dirac spinor components (dgc and dpc) from ATOM
c     for the xsect and phase codes.

      implicit double precision (a-h, o-z)

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}

      dimension dgc(251,30,0:nphx+1), dpc(251,30,0:nphx+1)
      dimension dgcn(nrptx,30), dpcn(nrptx,30)

      dimension xorg(nrptx), xnew(nrptx)

      parameter (xx00 = 8.8)

c     statement functions to do indexing.  delta is 'dx' for current
c     grid.  jjj is index of grid point immediately before 'r'
      xxx(j) = -xx00 + (j-1)*delta
      rrr(j) = exp (-xx00 + (j-1)*delta)
      jjj(r) = (log(r) + xx00) / delta + 1

c     Use linear interpolation in x whether necessary or not.  If
c     new grid is same as old, it shouldn't make any difference.

c     relation between x, r, and j.  xx00 = 8.8 for all grids
c     in this version, change it if more flexibility is necessary.
c     xx = -xx00 + (j-1)*delta
c     rr = exp (xx)
c     jj = (log(r) + xx00) / delta + 1; this is j immediately BELOW r

c     The dgc and dpc arrays are zero beyond a certain point, usually
c     inside the muffin tin radius.  Find this distance.

      delta = dxorg
      do 10  j = 1, 251
         xorg(j) = xxx(j)
   10 continue

      delta = dxnew
      do 20  j = 1, nrptx
         xnew(j) = xxx(j)
   20 continue

      do 200 iorb = 1, 30
         imax = 0
         do 100  i = 251, 1, -1
            if ( abs(dgc(i,iorb,iph)) .ge. 1.0d-11 .or.
     1           abs(dpc(i,iorb,iph)) .ge. 1.0d-11 )  then
               imax = i
               goto 16
            endif
  100    continue
   16    continue
         if (imax .eq. 0) then
            jnew = 0
            goto 35
         endif
c        jmax is the first point where both dpc and dgc are zero in
c        the original grid
         jmax = imax + 1
         if (jmax .gt. 251) jmax = 251

         delta = dxorg
         rmax = rrr(jmax)

c        How far out do we go in the new grid?  To the last new grid
c        point before jmax.  Everything will be zero beyond jmax.
         delta = dxnew
         jnew = jjj(rmax)

c        interpolate to new grid using x, only inside of rmax
         do 30  j = 1, jnew
            call terp(xorg,dgc(1,iorb,iph),jmax,3, xnew(j),dgcn(j,iorb))
            call terp(xorg,dpc(1,iorb,iph),jmax,3, xnew(j),dpcn(j,iorb))
   30    continue

c        and zero the arrays past rmax
   35    do 40  j = jnew+1, nrptx
            dgcn(j,iorb) = 0
            dpcn(j,iorb) = 0
   40    continue
  200 continue

      return
      end
      subroutine fixvar (rmt, edens, vtot, dmag,
     1                   vint, rhoint, dxorg, dxnew, jumprm,
     2                   vjump, ri, vtotph, rhoph, dmagx)

      implicit double precision (a-h, o-z)

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}

      dimension edens(251), vtot (251), dmag(251)
      dimension vtotph(nrptx), rhoph(nrptx), dmagx(nrptx)
      dimension ri(nrptx)
      dimension xorg(nrptx), xnew(nrptx)

      parameter (xx00 = 8.8)

c     statement functions to do indexing.  delta is 'dx' for current
c     grid.  jjj is index of grid point immediately before 'r'
      xxx(j) = -xx00 + (j-1)*delta
      rrr(j) = exp (-xx00 + (j-1)*delta)
      jjj(r) = (log(r) + xx00) / delta + 1

c     PHASE needs
c     vtot = total potential including gs xcorr, no r**2
c     edens = rho, charge density, no factor of 4*pi, no r**2
c     From overlapping, vtot = potential only, ok as is
c                       edens = density*4*pi, so fix this here.
c     ri = r grid through imt+1

c     Only values inside the muffin tin are used, except that XCPOT
c     (in PHASE) uses values at imt+1 and requires these to be the
c     interstitial values.  So set the last part of the arrays to
c     interstitial values...

c     Use linear interpolation in x whether necessary or not.  If
c     new grid is same as old, it shouldn't make any difference.

c     relation between x, r, and j.  xx00 = 8.8 for all grids
c     in this version, change it if more flexibility is necessary.

c     xx = -xx00 + (j-1)*delta
c     rr = exp (xx)
c     jj = (log(r) + xx00) / delta + 1; this is j immediately BELOW r

      delta = dxorg
      jmtorg = jjj(rmt)
      jriorg = jmtorg + 1
      jrior1 = jriorg + 1
      do 10  j = 1, jrior1
         xorg(j) = xxx(j)
   10 continue

      delta = dxnew
      jmtnew = jjj(rmt)
      jrinew = jmtnew + 1
      jrine1 = jrinew + 1
      do 20  j = 1, jrine1
         xnew(j) = xxx(j)
   20 continue

c     interpolate to new grid using x, only inside of muffintin
c     jri (first interstitial point) must be set to interstitial value
      do 30  j = 1, jrinew
         call terp (xorg, vtot,  jriorg, 3, xnew(j), vtotph(j))
         call terp (xorg, edens, jrior1, 3, xnew(j), rhoph(j))
         call terp (xorg, dmag,  jrior1, 3, xnew(j), dmagx(j))
   30 continue

      if (jumprm .eq. 1) then
         xmt = log(rmt)
         call terp (xorg, vtot,  jriorg, 3, xmt, vmt)
         vjump = vint - vmt
      endif
      if (jumprm .gt. 0) then
         do 90  j = 1, jrinew
            vtotph(j) = vtotph(j) + vjump
   90    continue
      endif

      delta = dxnew
      do 180  j = 1, nrptx
         ri(j) = rrr(j)
  180 continue
      do 190  j = 1, jrinew
         rhoph(j) = rhoph(j)/(4*pi)
  190 continue
      do 200  j = jrinew+1, nrptx
         vtotph(j) = vint
         rhoph(j) = rhoint/(4*pi)
c fix later : need to calculate interstitial dmint
c      want interpolation beyond mt also
         dmagx(j) = 0.0d0
  200 continue

      return
      end
      subroutine getorb (iz, ihole, xion, iunf, norb, norbco, iorb,
     1                  iholep, nqn, nk, xnel, xnval, xmag)
c     Gets orbital data for chosen element.  Input is:
c       iz - atomic number of desired element,
c       ihole - index of core-hole orbital
c       xion  - ionicity (usually zero)
c     other arguments are output.
c       norb - total number of orbitals
c       norbco - number of core orbitals
c       iorb - index of orbital for making projections (last occupied)
c       iholep - index of core hole orbital in compacted list
c       nqn - principal quantum number for each orbital
c       nk - quantum number kappa for each orbital
c       xnel - occupation for each orbital
c       xnval - valence occupation for each orbital
c       xmag - spin magnetization for each orbital
c     Feel free to change occupation numbers for element of interest.
c     ival(i) is necessary only for partly nonlocal exchange model.
c     iocc(i) and ival(i) can be fractional
c     But you have to keep the sum of iocc(i) equal to nuclear charge.
c     Also ival(i) should be equal to iocc(i) or zero.
c     Otherwise you have to change this subroutine or contact authors
c     for help.

      implicit double precision (a-h, o-z)

c     Written by Steven Zabinsky, July 1989
c     modified (20 aug 1989)  table increased to at no 99
c     Recipe for final state configuration is changed. Valence
c     electron occupations are added. ala 17.1.1996

c     Table for each element has occupation of the various levels.
c     The order of the levels in each array is:

c     element  level     principal qn (nqn), kappa qn (nk)
c           1  1s        1  -1
c           2  2s        2  -1
c           3  2p1/2     2   1
c           4  2p3/2     2  -2
c           5  3s        3  -1
c           6  3p1/2     3   1
c           7  3p3/2     3  -2
c           8  3d3/2     3   2
c           9  3d5/2     3  -3
c          10  4s        4  -1
c          11  4p1/2     4   1
c          12  4p3/2     4  -2
c          13  4d3/2     4   2
c          14  4d5/2     4  -3
c          15  4f5/2     4   3
c          16  4f7/2     4  -4
c          17  5s        5  -1
c          18  5p1/2     5   1
c          19  5p3/2     5  -2
c          20  5d3/2     5   2
c          21  5d5/2     5  -3
c          22  5f5/2     5   3
c          23  5f7/2     5  -4
c          24  6s        6  -1
c          25  6p1/2     6   1
c          26  6p3/2     6  -2
c          27  6d3/2     6   2
c          28  6d5/2     6  -3
c          29  7s        7  -1

      dimension nqn(30), nk(30), xnel(30), xnval(30), xmag(30)
      dimension kappa (29)
      real iocc, ival, ispn
      dimension iocc (100, 29), ival (100, 29), ispn (100, 29)
      dimension nnum (29), iorb(-4:3)
      character*512 slog

c     kappa quantum number for each orbital
c     k = - (j + 1/2)  if l = j - 1/2
c     k = + (j + 1/2)  if l = j + 1/2
      data kappa /-1,-1, 1,-2,-1,   1,-2, 2,-3,-1,   1,-2, 2,-3, 3,
     1            -4,-1, 1,-2, 2,  -3, 3,-4,-1, 1,  -2, 2,-3,-1/

c     principal quantum number (energy eigenvalue)
      data nnum  /1,2,2,2,3,  3,3,3,3,4,  4,4,4,4,4,
     1            4,5,5,5,5,  5,5,5,6,6,  6,6,6,7/

c     occupation of each level for z = 1, 99
      data (iocc( 1,i),i=1,29)  /1,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 1,i),i=1,29)  /1,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 1,i),i=1,29)  /1,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 2,i),i=1,29)  /2,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 2,i),i=1,29)  /2,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 2,i),i=1,29)  /1,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 3,i),i=1,29)  /2,1,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 3,i),i=1,29)  /0,1,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 3,i),i=1,29)  /0,1,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 4,i),i=1,29)  /2,2,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 4,i),i=1,29)  /0,2,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 4,i),i=1,29)  /0,1,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 5,i),i=1,29)  /2,2,1,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 5,i),i=1,29)  /0,2,1,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 5,i),i=1,29)  /0,0,1,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

c     data (iocc( 6,i),i=1,29)  /2,2,2,0,0,  0,0,0,0,0,  0,0,0,0,0,
      data (iocc( 6,i),i=1,29)  /2,1,2,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
c     data (ival( 6,i),i=1,29)  /0,2,2,0,0,  0,0,0,0,0,  0,0,0,0,0,
      data (ival( 6,i),i=1,29)  /0,1,2,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 6,i),i=1,29)  /0,0,1,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 7,i),i=1,29)  /2,2,2,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 7,i),i=1,29)  /0,2,2,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 7,i),i=1,29)  /0,0,0,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 8,i),i=1,29)  /2,2,2,2,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 8,i),i=1,29)  /0,2,2,2,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 8,i),i=1,29)  /0,0,0,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc( 9,i),i=1,29)  /2,2,2,3,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ival( 9,i),i=1,29)  /0,2,2,3,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
      data (ispn( 9,i),i=1,29)  /0,0,0,1,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/

      data (iocc(10,i),i=1,29)  /2,2,2,4,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,0/
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      data (ival(71,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,6,
     1                           8,0,2,4,1,  0,0,0,2,0,  0,0,0,0/
      data (ispn(71,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,1,  0,0,0,0,0,  0,0,0,0/

      data (iocc(72,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,2,  0,0,0,2,0,  0,0,0,0/
      data (ival(72,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,6,
     1                           8,0,2,4,2,  0,0,0,2,0,  0,0,0,0/
      data (ispn(72,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,2,  0,0,0,0,0,  0,0,0,0/

      data (iocc(73,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,3,  0,0,0,2,0,  0,0,0,0/
      data (ival(73,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,6,
     1                           8,0,0,0,3,  0,0,0,2,0,  0,0,0,0/
      data (ispn(73,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,3,  0,0,0,0,0,  0,0,0,0/

      data (iocc(74,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,3,  1,0,0,2,0,  0,0,0,0/
c    1                           8,2,2,4,4,  0,0,0,2,0,  0,0,0,0/
      data (ival(74,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,6,
     1                           8,0,0,0,3,  1,0,0,2,0,  0,0,0,0/
c    1                           8,0,0,0,4,  0,0,0,2,0,  0,0,0,0/
      data (ispn(74,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  0,0,0,0,0,  0,0,0,0/

      data (iocc(75,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  1,0,0,2,0,  0,0,0,0/
      data (ival(75,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  1,0,0,2,0,  0,0,0,0/
      data (ispn(75,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  1,0,0,0,0,  0,0,0,0/

      data (iocc(76,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  2,0,0,2,0,  0,0,0,0/
      data (ival(76,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  2,0,0,2,0,  0,0,0,0/
      data (ispn(76,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,2,  2,0,0,0,0,  0,0,0,0/

      data (iocc(77,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  3,0,0,2,0,  0,0,0,0/
      data (ival(77,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  3,0,0,2,0,  0,0,0,0/
      data (ispn(77,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  3,0,0,0,0,  0,0,0,0/

      data (iocc(78,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  5,0,0,1,0,  0,0,0,0/
      data (ival(78,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  5,0,0,1,0,  0,0,0,0/
      data (ispn(78,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  2,0,0,0,0,  0,0,0,0/

      data (iocc(79,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,1,0,  0,0,0,0/
      data (ival(79,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,1,0,  0,0,0,0/
      data (ispn(79,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  1,0,0,0,0,  0,0,0,0/

      data (iocc(80,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,0,  0,0,0,0/
      data (ival(80,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,2,0,  0,0,0,0/
      data (ispn(80,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,1,0,  0,0,0,0/

      data (iocc(81,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,1,  0,0,0,0/
      data (ival(81,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,2,1,  0,0,0,0/
      data (ispn(81,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,1,  0,0,0,0/

      data (iocc(82,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  0,0,0,0/
      data (ival(82,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,2,2,  0,0,0,0/
      data (ispn(82,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,1,  0,0,0,0/

      data (iocc(83,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  1,0,0,0/
      data (ival(83,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,2,2,  1,0,0,0/
      data (ispn(83,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  1,0,0,0/

      data (iocc(84,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  2,0,0,0/
      data (ival(84,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,4,  6,0,0,2,2,  2,0,0,0/
      data (ispn(84,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  1,0,0,0/

      data (iocc(85,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  3,0,0,0/
      data (ival(85,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,2,2,  3,0,0,0/
      data (ispn(85,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  1,0,0,0/

      data (iocc(86,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  4,0,0,0/
      data (ival(86,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,2,2,  4,0,0,0/
      data (ispn(86,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  1,0,0,0/

      data (iocc(87,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  4,0,0,1/
      data (ival(87,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,2,2,  4,0,0,1/
      data (ispn(87,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,1/

      data (iocc(88,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  4,0,0,2/
      data (ival(88,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,2,  4,0,0,2/
      data (ispn(88,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,0,0,1/

      data (iocc(89,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  4,1,0,2/
      data (ival(89,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,2,  4,1,0,2/
      data (ispn(89,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,1,0,0/

      data (iocc(90,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,0,0,2,2,  4,2,0,2/
      data (ival(90,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,2,  4,2,0,2/
      data (ispn(90,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,0,0,0,  0,2,0,0/

      data (iocc(91,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,2,0,2,2,  4,1,0,2/
      data (ival(91,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,2,0,0,2,  4,1,0,2/
      data (ispn(91,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,2,0,0,0,  0,0,0,0/

      data (iocc(92,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,3,0,2,2,  4,1,0,2/
      data (ival(92,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,3,0,0,2,  4,1,0,2/
      data (ispn(92,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,1.5,0,0,0,  0,0,0,0/

      data (iocc(93,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,4,0,2,2,  4,1,0,2/
      data (ival(93,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,4,0,0,2,  4,1,0,2/
      data (ispn(93,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,4,0,0,0,  0,0,0,0/

      data (iocc(94,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,0,2,2,  4,0,0,2/
      data (ival(94,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,0,0,2,  4,0,0,2/
      data (ispn(94,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,5,0,0,0,  0,0,0,0/

      data (iocc(95,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,1,2,2,  4,0,0,2/
      data (ival(95,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,1,0,2,  4,0,0,2/
      data (ispn(95,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,5,1,0,0,  0,0,0,0/

      data (iocc(96,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,2,2,2,  4,0,0,2/
      data (ival(96,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,2,0,2,  4,0,0,2/
      data (ispn(96,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,5,2,0,0,  0,0,0,0/

      data (iocc(97,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,3,2,2,  4,0,0,2/
      data (ival(97,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,3,0,2,  4,0,0,2/
      data (ispn(97,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,3,3,0,0,  0,0,0,0/

      data (iocc(98,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,4,2,2,  4,0,0,2/
      data (ival(98,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,4,0,2,  4,0,0,2/
      data (ispn(98,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,1,4,0,0,  0,0,0,0/

      data (iocc(99,i),i=1,29)  /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,5,2,2,  4,0,0,2/
      data (ival(99,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,5,0,2,  4,0,0,2/
      data (ispn(99,i),i=1,29)  /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,4,0,0,  0,0,0,0/

      data (iocc(100,i),i=1,29) /2,2,2,4,2,  2,4,4,6,2,  2,4,4,6,6,
     1                           8,2,2,4,4,  6,6,6,2,2,  4,0,0,2/
      data (ival(100,i),i=1,29) /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,6,6,0,2,  4,0,0,2/
      data (ispn(100,i),i=1,29) /0,0,0,0,0,  0,0,0,0,0,  0,0,0,0,0,
     1                           0,0,0,0,0,  0,0,3,0,0,  0,0,0,0/

      if (iz .lt. 1  .or.  iz .gt. 99)  then
    8    format(' Atomic number ', i5, ' not available.')
         write(slog,8)  iz
         call wlog(slog)
         call par_stop('GETORB-0')
      endif

      ion = nint(xion)
      delion=xion-ion
      index = iz - ion
      ilast = 0
      iscr = 0
      iion = 0
      iholep = ihole

c     find last occupied orbital (ilast) and iion for delion.ge.0
      do 30 i=29,1,-1
         if (iion.eq.0 .and. iocc(index,i).gt.delion) iion=i
         if (ilast.eq.0 .and. iocc(index,i).gt.0) ilast=i
 30   continue

      if (ihole.gt.0) then
         if ( iocc(index,ihole) .lt. 1 ) then
           call wlog(' Cannot remove an electron from this level')
           call par_stop('GETORB-1')
         endif
      endif
      if (ihole.eq.ilast) then
         if ( iocc(index,ihole)-delion.lt.1) then
           call wlog(' Cannot remove an electron from this level')
           call par_stop('GETORB-1')
        endif
      endif

c        the recipe for final state atomic configuration is changed
c        from iz+1 prescription, since sometimes it changed occupation
c        numbers in more than two orbitals. This could be consistent
c        only with s02=0.0. New recipe remedy this deficiency.

c     find where to put screening electron
      index1 = index + 1
      do 10  i = 1, 29
 10   if (iscr.eq.0 .and. (iocc(index1,i)-iocc(index,i)).gt.0.5) iscr=i
c     special case of hydrogen like ion
c     if (index.eq.1) iscr=2

c     find where to add or subtract charge delion (iion).
c     if (delion .ge. 0) then
c        removal of electron charge
c        iion is already found
      if (delion .lt. 0) then
c        addition of electron charge
         iion = iscr
c        except special cases
         if (ihole.ne.0 .and.
     1       iocc(index,iscr)+1-delion.gt.2*abs(kappa(iscr))) then
             iion = ilast
             if (ilast.eq.iscr .or. iocc(index,ilast)-delion.gt.
     1                          2*abs(kappa(ilast)) ) iion = ilast + 1
         endif
      endif

      norb = 0
      do 19 i=-4, 3
 19   iorb(i) = 0
      do 20  i = 1, 29
         if (iocc(index,i).gt.0 .or. (i.eq.iscr .and. ihole.gt.0)
     1       .or. (i.eq.iion .and. iocc(index,i)-delion.gt.0))  then
            if (i.ne.ihole .or. iocc(index,i).ge.1) then
               norb = norb + 1
               nqn(norb) = nnum(i)
               nk(norb)  = kappa(i)
               xnel(norb) = iocc(index,i)
               if (i.eq.ihole) then
                  xnel(norb) = xnel(norb) - 1
                  iholep = norb
               endif
               if (i.eq.iscr .and. ihole.gt.0)  xnel(norb)=xnel(norb)+1
               xnval(norb)= ival(index,i)
               if ((kappa(i).eq.-4 .or. kappa(i).eq.3) .and. iunf.eq.0)
     1           xnval(norb) = 0
               xmag(norb) = ispn(index,i)
               iorb(nk(norb)) = norb
               if (i.eq.ihole .and. xnval(norb).ge.1)
     1                         xnval(norb) = xnval(norb) - 1
               if (i.eq.iscr .and. ihole.gt.0)
     1                         xnval(norb) = xnval(norb) + 1
               if (i.eq.iion)  xnel(norb) = xnel(norb) - delion
               if (i.eq.iion)  xnval(norb) = xnval(norb) - delion
            endif
         endif
   20 continue
      norbco = norb

c     check that all occupation numbers are within limits
      do 50 i = 1, norb
         if ( xnel(i).lt.0 .or.  xnel(i).gt.2*abs(nk(i)) .or.
     1       xnval(i).lt.0 .or. xnval(i).gt.2*abs(nk(i)) ) then
            write (slog,55) i
   55       format(' error in getorb.f. Check occupation number for ',
     1      i3, '-th orbital. May be a problem with ionicity.')
            call wlog(slog)
            call par_stop('GETORB-99')
         endif
  50  continue
c      do 60 i=1,norb
c60    xnval(i) = 0.0d0
c60    xnval(i) = xnel(i)

      return
      end
      double precision function getxk (e)
      implicit double precision (a-h, o-z)

c     Make xk from energy(in Hartrees) as
c          k =  sqrt(2*e)  for e > 0  (above the edge)
c          k = -sqrt(-2*e)  for e < 0  (below the edge)
      getxk = sqrt(abs(2*e))
      if (e .lt. 0)  getxk = - getxk
      return
      end
      subroutine sthead (ntitle, title, nph, iz, rmt, rnrm,
     1                  xion, ihole, ixc,
     2                  vr0, vi0, gamach, xmu, xf, vint, rs,
     2                  nohole, lreal,  rgrd)

c     SeT HEAD
c     This routine makes the file header, returned in head array.
c     header lines do not include a leading blank.
c     Last header line is not --------- end-of-header line

c     title lines coming into sthead include carriage control, since
c     they were read from potph.bin

      implicit double precision (a-h, o-z)

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
c={../HEADERS/vers.h
      character*12 vfeff
c                       123456789012
      parameter (vfeff='Feff 8.50   ')
c= ../HEADERS/vers.h}

      dimension xion(0:nphx)
      dimension iz(0:nphx)
      dimension rmt(0:nphx)
      dimension rnrm(0:nphx)

      character*80 title(nheadx), store
      character*16 s1, s2

      character*10 shole(0:29)
      character*8  sout(0:7)
      data shole /'no hole',   'K  shell',  'L1 shell',  'L2 shell',
     2            'L3 shell',  'M1 shell',  'M2 shell',  'M3 shell',
     3            'M4 shell',  'M5 shell',  'N1 shell',  'N2 shell',
     4            'N3 shell',  'N4 shell',  'N5 shell',  'N6 shell',
     5            'N7 shell',  'O1 shell',  'O2 shell',  'O3 shell',
     6            'O4 shell',  'O5 shell',  'O6 shell',  'O7 shell',
     7            'P1 shell',  'P2 shell',  'P3 shell',  'P4 shell',
     8            'P5 shell',  'R1 shell'/
      data sout /'H-L exch', 'D-H exch', 'Gd state', 'DH - HL ',
     1           'DH + HL ', 'val=s+d ', 'sigmd(r)', 'sigmd=c '/

c     Fills head arrray, n = number of lines used.
c     Does not include line of dashes at the end.

      if (ntitle .ge. 1 ) then
         ii = istrln(title(1))
         if (ii.gt.1)  then
            write(store,100)  title(1)(1:), vfeff
         else
            write(store,102)  vfeff
         endif
      else
         write(store,102)   vfeff
      endif
  100 format( a55, t66, a12)
  102 format( t66, a12)
      title(1) = store
      nstor = 1

c     remove empty title lines
      do 120  ititle = 2, ntitle
         ii = istrln ( title (ititle) )
         if (ii.le.1)  goto 120
         nstor = nstor+1
         title(nstor) = title (ititle)
  120 continue
      ntitle = nstor

c     add more title lines
      if (xion(0) .ne. 0)  then
         ntitle = ntitle + 1
         write(title(ntitle),130)  iz(0), rmt(0)*bohr,
     1                    rnrm(0)*bohr, xion(0), shole(ihole)
      else
         ntitle = ntitle + 1
         write(title(ntitle),140)  iz(0), rmt(0)*bohr,
     1                    rnrm(0)*bohr, shole(ihole)
      endif
  130 format('Abs   Z=',i2, ' Rmt=',f6.3, ' Rnm=',f6.3,
     1       ' Ion=',f5.2,  1x,a10)
  140 format('Abs   Z=',i2,' Rmt=',f6.3,' Rnm=',f6.3, 1x,a10)
c     if (nohole.ge.0)  then
c        ntitle = ntitle + 1
c        write(title(ntitle),142)
c 142    format ('Calculations done with no core hole.')
c     endif
      if (lreal.ge.1 .or. (abs(rgrd - 0.05) .gt. 1.0e-5)) then
        ntitle = ntitle + 1
        s1 = ' '
        if (lreal.gt.1)  then
c        write(title(ntitle),144)
c 144    format ('Calculations done using only real phase shifts.')
         s1 = 'RPHASES'
        elseif (lreal.eq.1) then
c        ntitle = ntitle + 1
c        write(title(ntitle),145)
c 145    format ('Calculations done using only real self energy.')
         s1 = 'RSIGMA'
        endif
        s2 = '  '
        if (abs(rgrd - 0.05) .gt. 1.0e-5)  then
         write(s2,146)  rgrd
  146    format ('  RGRID', f7.4)
        endif
        ilen = istrln(s1)
        title(ntitle) = s1(1:ilen) // s2
      endif

      do 150  iph = 1, nph
         if (xion(iph) .ne. 0)  then
            ntitle = ntitle + 1
            write(title(ntitle),160)  iph, iz(iph),  rmt(iph)*bohr,
     1           rnrm(iph)*bohr, xion(iph)
         else
            ntitle = ntitle + 1
            write(title(ntitle),170)  iph, iz(iph),  rmt(iph)*bohr,
     1           rnrm(iph)*bohr
         endif
  150 continue
  160 format('Pot',i2,' Z=',i2,' Rmt=',f6.3,' Rnm=',f6.3,' Ion=',f5.2)
  170 format('Pot',i2,' Z=',i2,' Rmt=',f6.3,' Rnm=',f6.3)
      if (abs(vi0) .gt. 1.0e-8 .or. abs(vr0) .gt. 1.0e-8)  then
         ntitle = ntitle + 1
         write(title(ntitle),180)  gamach*hart, sout(ixc), vi0*hart,
     1                           vr0*hart
      else
         ntitle = ntitle + 1
         write(title(ntitle),190)  gamach*hart, sout(ixc)
      endif
      ntitle = ntitle + 1
  180 format('Gam_ch=',1pe9.3, 1x,a8, ' Vi=',1pe10.3, ' Vr=',1pe10.3)
  190 format('Gam_ch=',1pe9.3, 1x,a8)
  200 format('Mu=',1pe10.3, ' kf=',1pe9.3, ' Vint=',1pe10.3,
     x        ' Rs_int=',0pf6.3)
      write(title(ntitle),200)  xmu*hart, xf/bohr, vint*hart, rs

      return
      end

      subroutine wthead (io, ntitle, title)
c     Dump title lines to unit io, which must be open.
      integer io, i, ll
      character*80 title(ntitle)

c     nice for UNIX to use with gnuplot etc.,
      do 310 i = 1, ntitle
         ll = istrln(title(i))
         write(io,300)  title(i)(1:ll)
  300    format (a)
  310 continue

      return
      end
      function itoken (word,flname)
c     chars in word assumed upper case, left justified
c     returns 0 if not a token, otherwise returns token

      character*(*) word
      character*4   w
      character*20 flname
      integer itoken

      w = word(1:4)
      call upper(w)

c     Tokens for feff.inp
cccccccccccccccccccccccccccccccccccccccccccccccccccccc
      if (flname(1:8).eq.'feff.inp') then
         if     (w .eq. 'ATOM')  then
            itoken = 1
         elseif (w .eq. 'HOLE')  then
            itoken = 2
         elseif (w .eq. 'OVER')  then
            itoken = 3
         elseif (w .eq. 'CONT')  then
            itoken = 4
         elseif (w .eq. 'EXCH')  then
            itoken = 5
         elseif (w .eq. 'ION ')  then
            itoken = 6
         elseif (w .eq. 'TITL')  then
            itoken = 7
         elseif (w .eq. 'FOLP')  then
            itoken = 8
         elseif (w .eq. 'RPAT' .or. w .eq. 'RMAX')  then
            itoken = 9
         elseif (w .eq. 'DEBY')  then
            itoken = 10
         elseif (w .eq. 'RMUL')  then
            itoken = 11
         elseif (w .eq. 'SS  ')  then
            itoken = 12
         elseif (w .eq. 'PRIN')  then
            itoken = 13
         elseif (w .eq. 'POTE')  then
            itoken = 14
         elseif (w .eq. 'NLEG')  then
            itoken = 15
         elseif (w .eq. 'CRIT')  then
            itoken = 16
         elseif (w .eq. 'NOGE')  then
            itoken = 17
         elseif (w .eq. 'IORD')  then
            itoken = 18
         elseif (w .eq. 'PCRI')  then
            itoken = 19
         elseif (w .eq. 'SIG2')  then
            itoken = 20
         elseif (w .eq. 'XANE')  then
            itoken = 21
         elseif (w .eq. 'CORR')  then
            itoken = 22
         elseif (w .eq. 'AFOL')  then
            itoken = 23
         elseif (w .eq. 'EXAF')  then
            itoken = 24
         elseif (w .eq. 'POLA')  then
            itoken = 25
         elseif (w .eq. 'ELLI')  then
            itoken = 26
         elseif (w .eq. 'RGRI')  then
            itoken = 27
         elseif (w .eq. 'RPHA')  then
            itoken = 28
         elseif (w .eq. 'NSTA')  then
            itoken = 29
         elseif (w .eq. 'NOHO')  then
            itoken = 30
         elseif (w .eq. 'SIG3')  then
            itoken = 31
         elseif (w .eq. 'JUMP')  then
            itoken = 32
         elseif (w .eq. 'MBCO')  then
            itoken = 33
         elseif (w .eq. 'SPIN')  then
            itoken = 34
         elseif (w .eq. 'EDGE')  then
            itoken = 35
         elseif (w .eq. 'SCF ')  then
            itoken = 36
         elseif (w .eq. 'FMS ')  then
            itoken = 37
         elseif (w .eq. 'LDOS')  then
            itoken = 38
         elseif (w .eq. 'INTE')  then
            itoken = 39
         elseif (w .eq. 'CFAV')  then
            itoken = 40
         elseif (w .eq. 'S02 ')  then
            itoken = 41
         elseif (w .eq. 'XES ')  then
            itoken = 42
         elseif (w .eq. 'DANE')  then
            itoken = 43
         elseif (w .eq. 'FPRI')  then
            itoken = 44
         elseif (w .eq. 'RSIG')  then
            itoken = 45
         elseif (w .eq. 'XNCD')  then
            itoken = 46
         elseif (w .eq. 'XMCD')  then
            itoken = 46
         elseif (w .eq. 'MULT')  then
            itoken = 47
         elseif (w .eq. 'UNFR')  then
            itoken = 48
         elseif (w .eq. 'TDLD')  then
            itoken = 49
         elseif (w .eq. 'PMBS')  then
            itoken = 50
         elseif (w .eq. 'PLAS')  then
            itoken = 51
         elseif (w .eq. 'SO2C')  then
            itoken = 52
         elseif (w .eq. 'SELF')  then
            itoken = 53
         elseif (w .eq. 'SFSE')  then
            itoken = 54
         elseif (w .eq. 'RCONV') then
            itoken = 55
         elseif (w .eq. 'ELNE') then !KJ new card for EELS 1-06
            itoken = 56
         elseif (w .eq. 'EXEL') then !KJ new card for EELS 1-06
            itoken = 57
         elseif (w .eq. 'MAGI') then !KJ new card for EELS 1-06
            itoken = 58
         elseif (w .eq. 'ABSO') then !KJ new card 3-06
            itoken = 59
         elseif (w .eq. 'EGRI')  then !Josh Kas
            itoken = 60
         elseif (w .eq. 'END ')  then
            itoken = -1
         else
            itoken = 0
         endif
      elseif (flname(1:10).eq.'spring.inp') then
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
c     These tokens are for spring.inp (input for eq of motion method)
         if (w .eq. 'STRE')  then
            itoken = 1
         elseif (w .eq. 'ANGL')  then
            itoken = 2
         elseif (w .eq. 'VDOS')  then
            itoken = 3
         elseif (w .eq. 'PRDOS') then
            itoken = 4
         elseif (w .eq. 'END ')  then
            itoken = -1
         else
            itoken = 0
         endif
cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc

      endif
      return
      end

c====================================================================
      integer function nxtunt(iunit)

c  this function returns the value of the next unopened unit number
c  equal to or larger than iunit.  it will return neither unit numbers
c  0, 5, or 6 nor a negative unit number
c $Id: nxtunt.f,v 1.1.1.1 2006/01/12 06:37:42 hebhop Exp $
c $Log: nxtunt.f,v $
c Revision 1.1.1.1  2006/01/12 06:37:42  hebhop
c New version of feff. feff8.5 (Extension of feff8.4)
c Includes:
c 	1) All feff8.4 capabilities.
c 	2) Screened core hole (calculation of W).
c 	3) Multiple pole self energy calculation.
c 	4) Convolution with spectral function.
c New cards and options:
c 	1) NOHOLE 2      (screened hole)
c 	2) PLASMON ipl   (multiple pole self energy)
c 	3) SO2CONV       (convolve output with spectral function)
c 	4) SELF          (print on shell self energy as calculated by Luke)
c 	5) SFSE k0        (print off shell self energy Sigma(k0,e) )
c
c Revision 1.1.1.1  2000/02/11 02:23:58  alex
c Initialize feff82
c
c Revision 1.10  1999/04/02 21:32:47  newville
c cleaned up nxtunt (matt)
c
c Revision 1.9  1999/02/11 20:08:08  alex
c x39 version: dim.h + misc. small changes
c
c Revision 1.8  1998/12/29 23:59:07  alex
c feff8x35 version
c
c Revision 1.7  1998/11/19 03:23:11  alex
c feff8x32 version
c
c Revision 1.6  1998/10/26 14:11:16  ravel
c no comments beyond column 71
c
c Revision 1.5  1998/10/18 21:47:51  alex
c feff8x30 version implements Broyden algorithm for self-consistency
c
c Revision 1.4  1998/02/24 18:31:37  ravel
c I should really be more careful.  This is the last commitment done
c      cright.
c
c Revision 1.1.1.1  1997/04/27 20:18:03  ravel
c Initial import of xanes sources, version 0.37
c
c Revision 1.1  1996/06/23 16:05:02  bruce
c Initial revision
c

       integer iunit
       logical open

       nxtunt = max(1, iunit) - 1
 10    continue
       nxtunt = nxtunt + 1
       if ((nxtunt.eq.5).or.(nxtunt.eq.6)) nxtunt = 7
       inquire (unit=nxtunt, opened=open)
       if (open) go to 10
       return
c  end integer function nxtunt
       end

c====================================================================
c     Periodic table of the elements
c     Written by Steven Zabinsky, Feb 1992.  Deo Soli Gloria

c     atwts(iz)  single precision fn, returns atomic weight
c     atwtd(iz)  double precision fn, returns atomic weight
c     atsym(iz)  character*2 fn, returns atomic symbol

      double precision function atwtd (iz)
      double precision weight
      common /atwtco/ weight(103)
      atwtd = weight(iz)
      return
      end

      real function atwts (iz)
      double precision weight
      common /atwtco/ weight(103)
      atwts = weight(iz)
      return
      end

      character*2 function atsym (iz)
      character*2 sym
      common /atsyco/ sym(103)
      atsym = sym(iz)
      return
      end

      block data prtbbd
c     PeRiodic TaBle Block Data

c     Atomic weights from inside front cover of Ashcroft and Mermin.

      double precision weight
      common /atwtco/ weight(103)

      character*2 sym
      common /atsyco/ sym(103)

      data weight /
     1   1.0079, 4.0026, 6.941,  9.0122, 10.81,   12.01,
     2   14.007, 15.999, 18.998, 20.18,  22.9898, 24.305,
     3   26.982, 28.086, 30.974, 32.064, 35.453,  39.948,
     4   39.09,  40.08,  44.956, 47.90,  50.942,  52.00,
     5   54.938, 55.85,  58.93,  58.71,  63.55,   65.38,
     6   69.72,  72.59,  74.922, 78.96,  79.91,   83.80,
     7   85.47,  87.62,  88.91,  91.22,  92.91,   95.94,
     8   98.91,  101.07, 102.90, 106.40, 107.87,  112.40,
     9   114.82, 118.69, 121.75, 127.60, 126.90,  131.30,
     x   132.91, 137.34, 138.91, 140.12, 140.91,  144.24,
     1   145,    150.35, 151.96, 157.25, 158.92,  162.50,
     2   164.93, 167.26, 168.93, 173.04, 174.97,  178.49,
     3   180.95, 183.85, 186.2,  190.20, 192.22,  195.09,
     4   196.97, 200.59, 204.37, 207.19, 208.98,  210,
     5   210,    222,    223,    226,    227,     232.04,
     6   231,    238.03, 237.05, 244,    243,     247,
     7   247,    251,    254,    257,    256,     254,
     8   257/

      data sym /  'H', 'He','Li','Be','B', 'C', 'N', 'O', 'F', 'Ne',
     1            'Na','Mg','Al','Si','P', 'S', 'Cl','Ar','K', 'Ca',
     2            'Sc','Ti','V', 'Cr','Mn','Fe','Co','Ni','Cu','Zn',
     3            'Ga','Ge','As','Se','Br','Kr','Rb','Sr','Y', 'Zr',
     4            'Nb','Mo','Tc','Ru','Rh','Pd','Ag','Cd','In','Sn',
     5            'Sb','Te','I', 'Xe','Cs','Ba','La','Ce','Pr','Nd',
     6            'Pm','Sm','Eu','Gd','Tb','Dy','Ho','Er','Tm','Yb',
     7            'Lu','Hf','Ta','W', 'Te','Os','Ir','Pt','Au','Hg',
     8            'Tl','Pb','Bi','Po','At','Rn','Fr','Ra','Ac','Th',
     9            'Pa','U', 'Np','Pu','Am','Cm','Bk','Cf','Es','Fm',
     x            'Md','No','Lw'/

      end
      subroutine pijump (ph, old)
      implicit double precision (a-h, o-z)

c     removes jumps of 2*pi in phases

c     ph = current value of phase (may be modified on output, but
c          only by multiples of 2*pi)
c     old = previous value of phase

c={../HEADERS/const.h
      parameter (pi = 3.14159 26535 89793 23846 26433d0)
      parameter (one = 1, zero = 0)
      parameter (third = one/3)
      parameter (raddeg = 180 / pi)
      complex*16 coni
      parameter (coni = (0,1))
c     kf = fa/rs with fa = (9*pi/4)**third, see Ash&Merm, pg 37
      parameter (fa = 1.919 158 292 677 512 811d0)

      parameter (bohr = 0.529 177 249d0, ryd  = 13.605 698d0)
      parameter (hart = 2 * ryd)
      parameter (alpinv = 137.035 989 56d0)
c     fine structure alpha
      parameter (alphfs = 1 / alpinv)
c= ../HEADERS/const.h}
      parameter (twopi = 2 * pi)
      dimension xph(3)

      xph(1) = ph - old
      jump =  (abs(xph(1))+ pi) / twopi
      xph(2) = xph(1) - jump*twopi
      xph(3) = xph(1) + jump*twopi

      xphmin = min (abs(xph(1)), abs(xph(2)), abs(xph(3)))
      isave = 0
      do 10  i = 1, 3
         if (abs (xphmin - abs(xph(i))) .le. 0.01)  isave = i
   10 continue
      if (isave .eq. 0)  then
         call par_stop('pijump')
      endif

      ph = old + xph(isave)

      return
      end
      subroutine rdhead (io, nhead, head, lhead)
      implicit double precision (a-h, o-z)

c     Reads title line(s) from unit io.  Returns number of lines
c     read.  If more than nheadx lines, skips over them.  End-of-header
c     marker is a line of 1 blank, 71 '-'s.
c     lhead is length of each line w/o trailing blanks.
c     header lines returned will have 1st space on line blank for
c     carriage control

      character*80 head(nhead)
      dimension lhead(nhead)
      character*80  line

      n = 0
      nheadx = nhead
      nhead = 0
   10 read(io,20)  line
   20    format(a)
         if (line(4:11) .eq. '--------')  goto 100
         n = n+1
         if (n .le. nheadx)  then
            head(n) = line
            lhead(n) = istrln(head(n))
            nhead = n
         endif
      goto 10
  100 continue
      return
      end
      subroutine rdpot ( ntitle, title, rnrmav, xmu, vint, rhoint,
     1                  emu, s02, erelax, wp, ecv,rs,xf, qtotel,
     2                  imt, rmt, inrm, rnrm, folp, folpx, xnatph,
     3                  dgc0, dpc0, dgc, dpc, adgc, adpc,
     3                  edens, vclap, vtot, edenvl, vvalgs, dmag, xnval,
     4                  eorb, kappa, iorb, qnrm, xnmues, nohole, ihole,
     5                  inters, totvol, iafolp, xion, iunf, iz, jumprm)
c  opens pot.bin file and reads following information
c  General:
c     ntitle - number of title lines
c     title  - title itself
c     emu    - edge position (x-ray energy for final state at Fermi level)
c  Muffin-tin geometry
c     rmt    - muffin-tin radii
c     imt    - index of radial grid just below muffin-tin radii
c     rnrm   - Norman radii
c     inrm   - index of radial grid just below Norman radii
c     rnrmav - average Norman radius
c     folp   - overlap parameter for rmt
c     folpx  - maximum value for folp
c     xnatph - number of atoms of each potential type
c  Atomic orbitals info (Dirac spinors)
c     dgc0   - upper component for initial orbital
c     dpc0   - lower component for initial orbital
c     dgc    - upper components for all atomic orbitals
c     dpc    - lower components for all atomic orbitals
c     adgc   - development coefficient for upper components
c     adpc   - development coefficient for lower components
c     xnval  - number of valence electrons for each atomic orbital
c              used for core-valence separation and non-local exchange
c     eorb  - atomic enrgy of each orbital for the absorber
c  Electron density information
c     rhoint - interstitial density
c     rs     - r_s estimate from rhoint (4/3 r_s**3 * rhoint = 1)
c     xf     - estimate of momentum at Fermi level from rhoint
c     edens  - total electron density
c     edenvl - density from valence electrons
c     dmag   - density for spin-up minus density for spin-down
c     qtotel - total charge of a cluster
c     qnrm   - charge accumulated inside Norman sphere as result of SCF
c     xnmues - occupation numbers of valence orbitals from SCF procedure
c  Potential information
c     xmu    - Fermi level position
c     ecv    - core-valence separation energy
c     vint   - muffin-tin zero energy (interstitial potential)
c     vclap  - Coulomb potential
c     vtot   - vclap + xc potential from edens
c     vvalgs - vclap + xc potential from edenvl (EXCHANGE 5 model)
c  Specific data for convolution with excitation spectrum (see mbconv)
c     s02    - many body reduction factor S_0^2
c     erelax - estimate of relaxation energy = efrozen - emu, where
c              efrozen is edge position estimate from Koopmans theorem
c     wp     - estimate of plasmon frequency from rhoint

      implicit double precision (a-h, o-z)
c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}
      dimension imt(0:nphx), rmt(0:nphx), inrm(0:nphx),  rnrm(0:nphx)
      dimension folp(0:nphx), folpx(0:nphx), dgc0(251), dpc0(251)
      dimension dgc(251, 30, 0:nphx), dpc(251, 30, 0:nphx)
      dimension adgc(10, 30, 0:nphx), adpc(10, 30, 0:nphx)
      dimension edens(251, 0:nphx), vclap(251, 0:nphx)
      dimension vtot(251, 0:nphx), edenvl(251, 0:nphx)
      dimension vvalgs(251, 0:nphx), dmag(251, 0:nphx)
      dimension xnval(30,0:nphx), qnrm(0:nphx), xnmues(0:lx,0:nphx)
      dimension eorb(30), kappa(30)
      dimension iorb(-4:3,0:nphx), iz(0:nphx), xion(0:nphx)
      dimension xnatph(0:nphx)

      character*80 title(nheadx)

      dimension dum(13)

  10  format(a)
   20 format (bn, i15)

      open (unit=3, file='pot.bin', status='old')
      read(3,30) ntitle, nph, npadx, nohole, ihole, inters, iafolp,
     1            jumprm, iunf
  30  format(9(1x,i4))
c     nph and npadx are not passed to calling subroutine
      do 133  i  = 1, ntitle
         read(3,10) title(i)
         call triml(title(i))
  133 continue
c     Misc double precision stuff from pot.bin
      call rdpadd(3, npadx, dum(1), 13)
      rnrmav = dum(1)
      xmu    = dum(2)
      vint   = dum(3)
      rhoint = dum(4)
      emu    = dum(5)
      s02    = dum(6)
      erelax = dum(7)
      wp     = dum(8)
      ecv    = dum(9)
      rs     = dum(10)
      xf     = dum(11)
      qtotel = dum(12)
      totvol = dum(13)

c     read imt
      read (3, 40) (imt(i),i=0,nph)
  40  format(20(1x,i4))
      call rdpadd(3, npadx, rmt(0), nph+1)
c     read inrm
      read (3, 40) (inrm(i),i=0,nph)
      read (3, 40) (iz(i),i=0,nph)
      read (3, 40) (kappa(i),i=1,30)
      call rdpadd(3, npadx, rnrm(0), nph+1)
      call rdpadd(3, npadx, folp(0), nph+1)
      call rdpadd(3, npadx, folpx(0), nph+1)
      call rdpadd(3, npadx, xnatph(0), nph+1)
      call rdpadd(3, npadx, xion(0), nph+1)
      call rdpadd(3, npadx, dgc0(1), 251)
      call rdpadd(3, npadx, dpc0(1), 251)
      call rdpadd(3, npadx, dgc(1,1,0), 251*30*(nph+1) )
      call rdpadd(3, npadx, dpc(1,1,0), 251*30*(nph+1) )
      call rdpadd(3, npadx, adgc(1,1,0), 10*30*(nph+1) )
      call rdpadd(3, npadx, adpc(1,1,0), 10*30*(nph+1) )
      call rdpadd(3, npadx, edens(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, vclap(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, vtot(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, edenvl(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, vvalgs(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, dmag(1,0), 251*(nph+1) )
      call rdpadd(3, npadx, xnval(1,0), 30*(nph+1) )
      call rdpadd(3, npadx, eorb(1), 30)
      do 50 iph=0,nph
 50   read (3, 60) (iorb(i,iph),i=-4,3)
 60   format(8(1x,i2))
      call rdpadd(3, npadx, qnrm(0), nph+1 )
      nn = (lx+1)*(nph+1)
      call rdpadd(3, npadx, xnmues(0,0), nn )
      close (unit=3)

      return
      end
      subroutine rdxsph ( ne, ne1, ne3, nph, ihole, rnrmav,xmu,edge,
     1               ik0, em, eref, iz, potlbl, ph, rkk, lmax, lmaxp1)
      implicit double precision (a-h, o-z)
c     reads file 'phase.bin'
c  Energy grid information
c     em   - complex energy grid
c     eref - V_int + i*gamach/2 + self-energy correction
c     ne   - total number of points in complex energy grid
c     ne1  - number of points on main horizontal axis
c     ne2  - number of points on vertical vertical axis ne2=ne-ne1-ne3
c     ne3  - number of points on auxilary horizontal axis (need for f')
c     xmu  - Fermi energy
c     edge - x-ray frequency for final state at Fermi level
c     ik0  - grid point index at Fermi level
c  Potential type information
c     nph - number of potential types
c     iz  - charge of nuclei (atomic number)
c     potlbl - label for each potential type
c     lmax - max orb momentum for each potential type
c     ihole - index of core-hole orbital for absorber (iph=0)
c     rnrmav - average Norman radius (used in headers only)
c  Main output of xsect and phases module (except that in xsect.bin)
c     ph  - complex scattering phase shifts
c     rkk - complex multipole matrix elements

c={../HEADERS/dim.h
c      maximum number of atoms for FMS. Reduce nclusx if you need
c      smaller executable.
      parameter (nclusx=100)
c      maximum number of atoms for tdlda module.
      parameter (nclxtd=100)
c      max number of spins: 1 for spin average; 2 for spin-dep
      parameter (nspx=1)
c      max number of atoms in problem for the pathfinder
      parameter (natx =1000)
c      max number of atoms in problem for the rdinp and ffsort
      parameter (nattx =1000)
c      max orbital momentum for FMS module.
      parameter (lx=4)
c      max number of unique potentials (potph) (nphx must be ODD to
c      avoid compilation warnings about alignment in COMMON blocks)
      parameter (nphx = 11)
c      max number of ang mom (arrays 1:ltot+1)
      parameter (ltot = 24)
c      Loucks r grid used through overlap and in phase work arrays
      parameter (nrptx = 1251)
c      Number of energy points genfmt, etc.
      parameter (nex = 150)
c      Max number of distinct lambda's for genfmt
c      15 handles iord 2 and exact ss
      parameter (lamtot=15)
c      vary mmax and nmax independently
      parameter (mtot=4, ntot=2)
c      max number of path atoms, used in path finder, NOT in genfmt
      parameter (npatx = 8)
c      matches path finder, used in GENFMT
      parameter (legtot=npatx+1)
c      max number of overlap shells (OVERLAP card)
      parameter (novrx=8)
c      max number of header lines
      parameter (nheadx=30)
c      max number of poles that can be used to
c      model epsilon^-1 for HL multipole self energy
      parameter (MxPole=1000)
c= ../HEADERS/dim.h}

      character*6  potlbl
      dimension  potlbl(0:nphx)

      complex*16 ph(nex,-ltot:ltot,nspx,0:nphx), eref(nex,nspx), em(nex)
      complex*16 rkk(nex,8,nspx)
      dimension lmax0(0:nphx), lmax(nex,0:nphx)
      dimension iz(0:nphx)
c     kinit, linit, ilinit,  - initial state kappa and ang. mom.
c     lmaxp1  -largest lmax in problem + 1

c     phmin is min value to use for |phase shift|
      parameter (phmin = 1.0d-7)

c     Local staff
c     use temp to write ph, rkk, since ne < nex
      complex*16 temp(nex*(2*ltot+1))
      dimension dum(3)

      open (unit=1, file='phase.bin', status='old', iostat=ios)
      call chopen (ios, 'phase.bin', 'rdxsph')

      read(1,10) nsp, ne, ne1, ne3, nph, ihole, ik0, npadx
  10  format (8(1x,i4))

      call rdpadd(1, npadx, dum(1), 3)
      rnrmav = dum(1)
      xmu    = dum(2)
      edge   = dum(3)

      call rdpadx(1, npadx, em(1), ne)
c     call rdpadx(1, npadx, eref(1), ne)
      call rdpadx (1, npadx, temp(1), ne*nsp)
      ii = 0
      do 60 isp = 1, nsp
      do 60 ie=1, ne
        ii = ii + 1
        eref (ie, isp) = temp(ii)
  60  continue

      do 80  iph = 0, nph
         read(1, 20)  lmax0(iph), iz(iph), potlbl(iph)
  20     format(2(1x,i3), 1x, a6)

         do 75 isp = 1,nsp
            ii = ne * (2*lmax0(iph)+1)
            call rdpadx (1, npadx, temp(1), ii )
            ii = 0
            do 70  ie = 1, ne
            do 70  ll = -lmax0(iph), lmax0(iph)
               ii = ii+ 1
               ph(ie,ll,isp,iph) = temp(ii)
   70       continue
   75    continue
   80 continue

      call rdpadx (1, npadx, temp(1), ne*8*nsp)
      ii = 0
      do 90 isp = 1,nsp
      do 90 kdif = 1, 8
      do 90 ie=1, ne
        ii = ii + 1
        rkk (ie, kdif, isp) = temp(ii)
  90  continue

      close (unit=1)

c     make additional data for output
      lmaxp1 = 0
      do 180  iph = 0, nph
      do 180  ie = 1, ne
c        Set lmax to include only non-zero phases
         do 160  il =  lmax0(iph), 0, -1
            lmax(ie,iph) = il
            if (abs(sin(ph(ie, il, 1, iph))) .gt. phmin .or.
     3          abs(sin(ph(ie, il,nsp,iph))) .gt. phmin)  goto 161
  160    continue
  161    continue
         if (lmax(ie,iph)+1 .gt. lmaxp1)  lmaxp1 = lmax(ie,iph)+1
  180 continue

      return
      end
      subroutine setkap(ihole, kinit, linit)
      implicit double precision (a-h, o-z)

c     Set initial state ang mom and quantum number kappa
c     ihole  initial state from ihole
c     1      K    1s      L=0 -> linit=0
c     2      LI   2s      L=0 -> linit=0
c     3      LII  2p 1/2  L=1 -> linit=1
c     4      LIII 2p 3/2  L=1 -> linit=1
c     5+     etc.
      if (ihole.le. 2 .or. ihole.eq. 5 .or. ihole.eq.10 .or.
     1    ihole.eq.17 .or. ihole.eq.24 .or. ihole.eq.27)  then
c        hole in s state
         linit = 0
         kinit = -1
      elseif (ihole.eq. 3 .or. ihole.eq. 6 .or. ihole.eq.11 .or.
     1        ihole.eq.18 .or. ihole.eq.25 .or. ihole.eq.30)  then
c        hole in p 1/2 state
         linit = 1
         kinit = 1
      elseif (ihole.eq. 4 .or. ihole.eq. 7 .or. ihole.eq.12 .or.
     1        ihole.eq.19 .or. ihole.eq.26)  then
c        hole in p 3/2 state
         linit = 1
         kinit = -2
      elseif (ihole.eq. 8 .or. ihole.eq.13 .or.
     1        ihole.eq.20 .or. ihole.eq.27)  then
c        hole in d 3/2 state
         linit = 2
         kinit = 2
      elseif (ihole.eq. 9 .or. ihole.eq.14 .or.
     1        ihole.eq.21 .or. ihole.eq.28)  then
c        hole in d 5/2 state
         linit = 2
         kinit = -3
      elseif (ihole.eq.15 .or. ihole.eq.22)  then
c        hole in  f 5/2 state
         linit = 3
         kinit = 3
      elseif (ihole.eq.16 .or. ihole.eq.23)  then
c        hole in  f 7/2 state
         linit = 3
         kinit = -4
      else
c        some unknown hole
         call par_stop('invalid hole number in setkap')
      endif

      return
      end
C FUNCTION ISTRLN (STRING)  Returns index of last non-blank
C                           character.  Returns zero if string is
C                           null or all blank.

      FUNCTION ISTRLN (STRING)
      CHARACTER*(*)  STRING
      CHARACTER BLANK, TAB
      PARAMETER (BLANK = ' ', TAB = '	')
C     there is a tab character here  ^

C  -- If null string or blank string, return length zero.
      ISTRLN = 0
      IF (STRING (1:1) .EQ. CHAR(0))  RETURN
      IF (STRING .EQ. ' ')  RETURN

C  -- Find rightmost non-blank character.
      ILEN = LEN (STRING)
      DO 20  I = ILEN, 1, -1
         IF (STRING(I:I).NE.BLANK .AND. STRING(I:I).NE.TAB)  GOTO 30
   20 CONTINUE
   30 ISTRLN = I

      RETURN
      END
C SUBROUTINE TRIML (STRING)  Removes leading blanks.

      SUBROUTINE TRIML (STRING)
      CHARACTER*(*)  STRING
      CHARACTER*200  TMP
      CHARACTER BLANK, TAB
      PARAMETER (BLANK = ' ', TAB = '	')
C     there is a tab character here  ^

      JLEN = ISTRLN (STRING)

C  -- All blank and null strings are special cases.
      IF (JLEN .EQ. 0)  RETURN

C  -- FInd first non-blank char
      DO 10  I = 1, JLEN
         IF (STRING(I:I).NE.BLANK .AND. STRING(I:I).NE.TAB)  GOTO 20
   10 CONTINUE
   20 CONTINUE

C  -- If I is greater than JLEN, no non-blanks were found.
      IF (I .GT. JLEN)  RETURN

C  -- Remove the leading blanks.
      TMP = STRING (I:)
      STRING = TMP
      RETURN
      END
C SUBROUTINE UPPER (STRING)  Changes a-z to upper case.

      SUBROUTINE UPPER (STRING)
      CHARACTER*(*)  STRING

      JLEN = ISTRLN (STRING)

      DO 10  I = 1, JLEN
         IC = ICHAR (STRING (I:I))
         IF ((IC .LT. 97)  .OR.  (IC .GT. 122))  GOTO 10
         STRING (I:I) = CHAR (IC - 32)
   10 CONTINUE

      RETURN
      END
C SUBROUTINE LOWER (STRING)  Changes A-Z to lower case.

      SUBROUTINE LOWER (STRING)
      CHARACTER*(*)  STRING

      JLEN = ISTRLN (STRING)

      DO 10  I = 1, JLEN
         IC = ICHAR (STRING (I:I))
         IF ((IC .LT. 65) .OR.  (IC .GT. 90))  GOTO 10
         STRING (I:I) = CHAR (IC + 32)
   10 CONTINUE

      RETURN
      END
C***********************************************************************
C
      SUBROUTINE BWORDS (S, NWORDS, WORDS)
C
C     Breaks string into words.  Words are seperated by one or more
C     blanks or tabs, or a comma and zero or more blanks.
C
C     ARGS        I/O      DESCRIPTION
C     ----        ---      -----------
C     S            I       CHAR*(*)  String to be broken up
C     NWORDS      I/O      Input:  Maximum number of words to get
C                          Output: Number of words found
C     WORDS(NWORDS) O      CHAR*(*) WORDS(NWORDS)
C                          Contains words found.  WORDS(J), where J is
C                          greater then NWORDS found, are undefined on
C                          output.
C
C      Written by:  Steven Zabinsky, September 1984
C      Tab char added July 1994.
C
C**************************  Deo Soli Gloria  **************************

C  -- No floating point numbers in this routine.
      IMPLICIT INTEGER (A-Z)

      CHARACTER*(*) S, WORDS(NWORDS)

      CHARACTER BLANK, COMMA, TAB
      PARAMETER (BLANK = ' ', COMMA = ',', TAB = '	')
C     there is a tab character here               ^.

C  -- BETW    .TRUE. if between words
C     COMFND  .TRUE. if between words and a comma has already been found
      LOGICAL BETW, COMFND

C  -- Maximum number of words allowed
      WORDSX = NWORDS

C  -- SLEN is last non-blank character in string
      SLEN = ISTRLN (S)

C  -- All blank string is special case
      IF (SLEN .EQ. 0)  THEN
         NWORDS = 0
         RETURN
      ENDIF

C  -- BEGC is beginning character of a word
      BEGC = 1
      NWORDS = 0

      BETW   = .TRUE.
      COMFND = .TRUE.

      DO 10  I = 1, SLEN
         IF (S(I:I) .EQ. BLANK .OR. S(I:I) .EQ. TAB)  THEN
            IF (.NOT. BETW)  THEN
               NWORDS = NWORDS + 1
               WORDS (NWORDS) = S (BEGC : I-1)
               BETW = .TRUE.
               COMFND = .FALSE.
            ENDIF
         ELSEIF (S(I:I) .EQ. COMMA)  THEN
            IF (.NOT. BETW)  THEN
               NWORDS = NWORDS + 1
               WORDS (NWORDS) = S(BEGC : I-1)
               BETW = .TRUE.
            ELSEIF (COMFND)  THEN
               NWORDS = NWORDS + 1
               WORDS (NWORDS) = BLANK
            ENDIF
            COMFND = .TRUE.
         ELSE
            IF (BETW)  THEN
               BETW = .FALSE.
               BEGC = I
            ENDIF
         ENDIF

         IF (NWORDS .GE. WORDSX)  RETURN

   10 CONTINUE

      IF (.NOT. BETW  .AND.  NWORDS .LT. WORDSX)  THEN
         NWORDS = NWORDS + 1
         WORDS (NWORDS) = S (BEGC :SLEN)
      ENDIF

      RETURN
      END
      SUBROUTINE UNTAB (STRING)
C REPLACE TABS WITH BLANKS :    TAB IS ASCII DEPENDENT
      INTEGER        ITAB , I, ILEN, ISTRLN
      PARAMETER      (ITAB = 9)
      CHARACTER*(*)  STRING, TAB*1
      EXTERNAL ISTRLN
      TAB  = CHAR(ITAB)
      ILEN = MAX(1, ISTRLN(STRING))
 10   CONTINUE
        I = INDEX(STRING(:ILEN), TAB )
        IF (I .NE. 0) THEN
            STRING(I:I) = ' '
            GO TO 10
        END IF
      RETURN
C END SUBROUTINE UNTAB
      END

      logical function iscomm (line)
c     returns true if line is a comment or blank line, false otherwise
c#mn{ rewritten to allow ";*%#" as comment characters
       character*(*) line
       iscomm = ((line.eq.' ').or.(index(';*%#',line(1:1)).ne.0))
c#mn}
      return
      end
      subroutine str2dp(str,dpval,ierr)
c  return dp number "dpval" from character string "str"
c  if str cannot be a number, ierr < 0 is returned.
      character*(*) str, fmt*15
      double precision dpval
      integer  ierr , lenmax
      parameter ( lenmax = 40)
      logical  isnum
      external isnum
      ierr = -99
      if (isnum(str)) then
         ierr = 0
         write(fmt, 10) min(lenmax, len(str))
 10      format('(bn,f',i3,'.0)')
         read(str, fmt, err = 20, iostat=ierr) dpval
      end if
      if (ierr.gt.0) ierr = -ierr
      return
 20   continue
      ierr = -98
      return
c end subroutine str2dp
      end
      subroutine str2re(str,val,ierr)
c  return real from character string "str"
      character*(*) str
      double precision dpval
      real     val
      integer  ierr
      call str2dp(str,dpval,ierr)
      if (ierr.eq.0) val = dpval
      return
c end subroutine str2re
      end
      subroutine str2in(str,intg,ierr)
c  return integer from character string "str"
c  returns ierr = 1 if value was clearly non-integer
      character*(*) str
      double precision val, tenth
      parameter (tenth = 1.d-1)
      integer  ierr, intg
      call str2dp(str,val,ierr)
      if (ierr.eq.0) then
         intg = int(val)
         if ((abs(intg - val) .gt. tenth))  ierr = 1
       end if
      return
c end subroutine str2in
      end
       logical function isnum (string)
c  tests whether a string can be a number. not foolproof!
c  to return true, string must contain:
c    - only characters in  'deDE.+-, 1234567890' (case is checked)
c    - no more than one 'd' or 'e'
c    - no more than one '.'
c  matt newville
       character*(*)  string,  number*20
c note:  layout and case of *number* is important: do not change!
       parameter (number = 'deDE.,+- 1234567890')
       integer   iexp, idec, i, j, istrln
       external  istrln
       iexp  = 0
       idec  = 0
       isnum = .false.
       do 100  i = 1, max(1, istrln(string))
          j = index(number,string(i:i))
          if (j.le.0)               go to 200
          if((j.ge.1).and.(j.le.4)) iexp = iexp + 1
          if (j.eq.5)               idec = idec + 1
 100   continue
c  every character in "string" is also in "number".  so, if there are
c  not more than one exponential and decimal markers, it's a number
       if ((iexp.le.1).and.(idec.le.1)) isnum = .true.
 200   continue
       return
c  end logical function isnum
       end
      subroutine wlog (string)
      character*(*) string

c={../HEADERS/parallel.h
      integer par_type, this_process, numprocs, my_rank
      logical master, worker, parallel_run
      real*8 wall_comm, time_comm
      common /timing/ wall_comm, time_comm
      common /parallel/ numprocs, my_rank, this_process,
     .          master, worker, parallel_run, par_type
c= ../HEADERS/parallel.h}

c     This output routine is used to replace the PRINT statement
c     for output that "goes to the terminal", or to the log file.
c     If you use a window based system, you can modify this routine
c     to handle the running output elegantly.
c     Handle carriage control in the string you pass to wlog.
c
c     The log file is also written here, hard coded here.

c     The log file is unit 11.  The log file is opened in the
c     main program, program feff.

c     make sure not to write trailing blanks

   10 format (a)

c     Suppress output in sequential loops
      if (par_type .eq. 2) return

      il = istrln (string)
      if (il .eq. 0)  then
         print10
         if (par_type .ne. 3) write(11,10)
      else
         print10, string(1:il)
         if (par_type .ne. 3) write(11,10) string(1:il)
      endif
      return
      end
      subroutine lblank (string)
      character*(*) string
c     add a leading blank, useful for carriage control
      string = ' ' // string
      return
      end
      double precision function xx (j)
      implicit double precision (a-h, o-z)
c     x grid point at index j, x = log(r), r=exp(x)
      parameter (delta = 0.050 000 000 000 000)
      parameter (c88   = 8.800 000 000 000 000)
c     xx = -8.8 + (j-1)*0.05
      xx = -c88 + (j-1)*delta
      return
      end

      double precision function rr(j)
      implicit double precision (a-h, o-z)
c     r grid point at index j
      rr = exp (xx(j))
      return
      end

      function ii(r)
      implicit double precision (a-h, o-z)
c     index of grid point immediately below postion r
      parameter (delta = 0.050 000 000 000 000)
      parameter (c88   = 8.800 000 000 000 000)
c     ii = (log(r) + 8.8) / 0.05 + 1
      ii = (log(r) + c88) / delta + 1
      return
      end
c
c PAD library:   Packed Ascii Data
c   these routines contain code for handling packed-ascii-data
c   (pad) arrays for writing printable character strings that
c   represent real or complex scalars and arrays to a file.
c
c routines included in padlib are (dp==double precision):
c   wrpadd     write a dp array as pad character strings
c   wrpadx     write a dp complex array as pad character strings
c   rdpadr     read a pad character array as a real array
c   rdpadd     read a pad character array as a dp  array
c   rdpadc     read a pad character array as a complex array
c   rdpadx     read a pad character array as a dp complex array
c   pad        internal routine to convert dp number to pad string
c   unpad      internal routine to pad string to dp number
c
c routines not included, but required by padlib:
c     triml, istrln, wlog
c
c//////////////////////////////////////////////////////////////////////
c Copyright (c) 1997--2001 Matthew Newville, The University of Chicago
c Copyright (c) 1992--1996 Matthew Newville, University of Washington
c
c Permission to use and redistribute the source code or binary forms of
c this software and its documentation, with or without modification is
c hereby granted provided that the above notice of copyright, these
c terms of use, and the disclaimer of warranty below appear in the
c source code and documentation, and that none of the names of The
c University of Chicago, The University of Washington, or the authors
c appear in advertising or endorsement of works derived from this
c software without specific prior written permission from all parties.
c
c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
c EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
c MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
c IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
c CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
c TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
c SOFTWARE OR THE USE OR OTHER DEALINGS IN THIS SOFTWARE.
c//////////////////////////////////////////////////////////////////////
c License is applicable for routines below, until otherwise specified.
c
       subroutine wrpadd(iout,npack,array,npts)
c
c write a dp array to a file in packed-ascii-data format
c
c inputs:  [ no outputs / no side effects ]
c   iout   unit to write to (assumed open)
c   npack  number of characters to use (determines precision)
c   array  real array
c   npts   number of array elements to read
c notes:
c   real number converted to packed-ascii-data string using pad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer    iout, npack, npts, mxl, js, i
       character  str*128
       double precision array(*), xr
       js  = 0
       str = ' '
       mxl = maxlen - npack + 1
       do 20 i = 1, npts
          js = js+npack
          xr = array(i)
          call pad(xr, npack, str(js-npack+1:js))
          if ((js.ge.mxl).or.(i.eq.npts)) then
             write(iout,100) cpadr, str(1:js)
             js = 0
          end if
 20    continue
       return
 100   format(a1,a)
       end
c --padlib--
       subroutine wrpadx(iout,npack,array,npts)
c write complex*16 array as pad string
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer    iout, npack, npts, mxl, js, i
       complex*16 array(*)
       character  str*128
       double precision xr, xi
       js = 0
       str  = ' '
       mxl  = maxlen - 2 * npack + 1
       do 20 i = 1, npts
          js = js  + 2 * npack
          xr = dble(array(i))
          xi = dimag(array(i))
          call pad(xr, npack, str(js-2*npack+1:js-npack))
          call pad(xi, npack, str(js-npack+1:js))
          if ((js.ge.mxl).or.(i.eq.npts)) then
             write(iout,100) cpadc, str(1:js)
             js = 0
          end if
 20    continue
       return
 100   format(a1,a)
       end
c --padlib--
       subroutine wrpadr(iout,npack,array,npts)
c
c write a real array to a file in packed-ascii-data format
c
c inputs:  [ no outputs / no side effects ]
c   iout   unit to write to (assumed open)
c   npack  number of characters to use (determines precision)
c   array  real array
c   npts   number of array elements to read
c notes:
c   real number converted to packed-ascii-data string using pad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer    iout, npack, npts, mxl, js, i
       character  str*128
       real    array(*)
       double precision xr
       js  = 0
       str = ' '
       mxl = maxlen - npack + 1
       do 20 i = 1, npts
          js = js+npack
          xr = dble(array(i))
          call pad(xr, npack, str(js-npack+1:js))
          if ((js.ge.mxl).or.(i.eq.npts)) then
             write(iout,100) cpadr, str(1:js)
             js = 0
          end if
 20    continue
       return
 100   format(a1,a)
       end
c --padlib--
       subroutine wrpadc(iout,npack,array,npts)
c write complex (*8) array as pad string
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer    iout, npack, npts, mxl, js, i
       complex    array(*)
       character  str*128
       double precision xr, xi
       js = 0
       str  = ' '
       mxl  = maxlen - 2 * npack + 1
       do 20 i = 1, npts
          js = js  + 2 * npack
          xr = dble(array(i))
          xi = aimag(array(i))
          call pad(xr, npack, str(js-2*npack+1:js-npack))
          call pad(xi, npack, str(js-npack+1:js))
          if ((js.ge.mxl).or.(i.eq.npts)) then
             write(iout,100) cpadc, str(1:js)
             js = 0
          end if
 20    continue
       return
 100   format(a1,a)
       end
c --padlib--
       subroutine rdpadd(iou,npack,array,npts)
c read dparray from packed-ascii-data file
c arguments:
c   iou    unit to read from (assumed open)                   (in)
c   npack  number of characters to use (determines precision) (in)
c   array  real array                                         (out)
c   npts   number of array elements to read / number read     (in/out)
c notes:
c   packed-ascii-data string converted to real array using  unpad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer iou, npack, npts, ndline, i, istrln, ipts, iread
       double precision    array(*), unpad , tmp
       character  ctest, ccomp
       character  str*128
       external  unpad, istrln, iread
       ccomp = cpadr
       ipts = 0
 10    continue
          i = iread(iou, str)
          if (i.lt.0) go to 50
          call triml(str)
          ctest  = str(1:1)
          str    = str(2:)
          ndline = i/npack
          if ((ctest.ne.ccomp).or.(ndline.le.0)) go to 200
          do 30 i = 1, ndline
             ipts  = ipts + 1
             tmp   = unpad(str(1-npack+i*npack:i*npack),npack)
             array(ipts) = tmp
             if (ipts.ge.npts) go to 50
 30       continue
          go to 10
 50    continue
       return
 200   continue
       call wlog (' -- Read_PAD error:  bad data at line:')
       i = istrln(str)
       call wlog (str(:i))
       stop ' -- fatal error in reading PAD data file -- '
       end
c --padlib--
       subroutine rdpadr(iou,npack,array,npts)
c read real array from packed-ascii-data file
c arguments:
c   iou    unit to read from (assumed open)                   (in)
c   npack  number of characters to use (determines precision) (in)
c   array  real array                                         (out)
c   npts   number of array elements to read / number read     (in/out)
c notes:
c   packed-ascii-data string converted to real array using  unpad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer iou, npack, npts, ndline, i, istrln, ipts, iread
       real    array(*)
       double precision unpad , tmp
       character  ctest, ccomp
       character  str*128
       external  unpad, istrln, iread
       ccomp = cpadr
       ipts = 0
 10    continue
          i = iread(iou, str)
          if (i.lt.0) go to 50
          call triml(str)
          ctest  = str(1:1)
          str    = str(2:)
          ndline = i/npack
          if ((ctest.ne.ccomp).or.(ndline.le.0)) go to 200
          do 30 i = 1, ndline
             ipts  = ipts + 1
             tmp   = unpad(str(1-npack+i*npack:i*npack),npack)
             array(ipts) = real(tmp)
             if (ipts.ge.npts) go to 50
 30       continue
          go to 10
 50    continue
       return
 200   continue
       call wlog (' -- Read_PAD error:  bad data at line:')
       i = istrln(str)
       call wlog (str(:i))
       stop ' -- fatal error in reading PAD data file -- '
       end
c --padlib--
       subroutine rdpadc(iou,npack,array,npts)
c read complex array from packed-ascii-data file
c arguments:
c   iou    unit to read from (assumed open)                  (in)
c   npack  number of characters to use (determines precision)(in)
c   array  complex array                                     (out)
c   npts   number of array elements to read / number read    (in/out)
c notes:
c   packed-ascii-data string converted to real array using  unpad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer iou, npack,npts, ndline, i, istrln, ipts, np, iread
       double precision  unpad, tmpr, tmpi
       complex  array(*)
       character  ctest, ccomp
       character  str*128
       external  unpad, istrln, iread
       ccomp = cpadc
       ipts = 0
       np   = 2 * npack
 10    continue
          i = iread(iou, str)
          if (i.lt.0) go to 50
          call triml(str)
          ctest  = str(1:1)
          str    = str(2:)
          ndline = i / np
          if ((ctest.ne.ccomp).or.(ndline.le.0)) go to 200
          do 30 i = 1, ndline
             ipts = ipts + 1
             tmpr = unpad(str(1-np+i*np:-npack+i*np),npack)
             tmpi = unpad(str(1-npack+i*np:i*np),npack)
             array(ipts) = cmplx(tmpr, tmpi)
             if (ipts.ge.npts) go to 50
 30       continue
          go to 10
 50    continue
       return
 200   continue
       call wlog (' -- Read_PAD error:  bad data at line:')
       i = istrln(str)
       call wlog (str(:i))
       stop ' -- fatal error in reading PAD data file -- '
       end
       subroutine rdpadx(iou,npack,array,npts)
c read complex*16 array from packed-ascii-data file
c arguments:
c   iou    unit to read from (assumed open)                  (in)
c   npack  number of characters to use (determines precision)(in)
c   array  complex array                                     (out)
c   npts   number of array elements to read / number read    (in/out)
c notes:
c   packed-ascii-data string converted to real array using  unpad
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer iou, npack,npts, ndline, i, istrln, ipts, np, iread
       double precision  unpad, tmpr, tmpi
       complex*16  array(*)
       character  ctest, ccomp
       character  str*128
       external  unpad, istrln, iread
       ccomp = cpadc
       ipts = 0
       np   = 2 * npack
 10    continue
          i = iread(iou, str)
          if (i.lt.0) go to 50
          call triml(str)
          ctest  = str(1:1)
          str    = str(2:)
          ndline = i / np
          if ((ctest.ne.ccomp).or.(ndline.le.0)) go to 200
          do 30 i = 1, ndline
             ipts = ipts + 1
             tmpr = unpad(str(1-np+i*np:-npack+i*np),npack)
             tmpi = unpad(str(1-npack+i*np:i*np),npack)
             array(ipts) = cmplx(tmpr, tmpi)
             if (ipts.ge.npts) go to 50
 30       continue
          go to 10
 50    continue
       return
 200   continue
       call wlog (' -- Read_PAD error:  bad data at line:')
       i = istrln(str)
       call wlog (str(:i))
       stop ' -- fatal error in reading PAD data file -- '
       end

c --padlib--
       subroutine pad(xreal,npack,str)
c  convert dp number *xreal* to packed-ascii-data string *str*
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       integer  iexp, itmp, isgn, i, npack, j
       double precision xreal, xwork, xsave,onem, tenth
       parameter (onem  =  0.99999999997d0)
       parameter (tenth =  0.099999999994d0)
       character str*(*)
c
       str      = ' '
       xsave    = min(huge, max(-huge, xreal))
       isgn     = 1
       if (xsave.le.0) isgn = 0
c
       xwork    = dabs( xsave )
       iexp     = 0
       if ((xwork.lt.huge).and.(xwork.gt.tiny))  then
          iexp  =   1 + int(log(xwork) / tenlog  )
       else if (xwork.ge.huge) then
          iexp  = ihuge
          xwork = one
       else if (xwork.le.tiny)  then
          xwork = zero
       end if
c force xwork between ~0.1 and ~1
c note: this causes a loss of precision, but
c allows backward compatibility
       xwork    = xwork / (ten ** iexp)
 20    continue
       if (xwork.ge.one) then
          xwork = xwork * 0.100000000000000d0
          iexp  = iexp + 1
       else if (xwork.le.tenth) then
          xwork = xwork * ten
          iexp  = iexp - 1
       endif
       if (xwork.ge.one) go to 20

       itmp     = int ( ibas2 * xwork )
       str(1:1) = char(iexp  + ioff + ibas2 )
       str(2:2) = char( 2 * itmp + isgn + ioff)
       xwork    = xwork * ibas2 - itmp
       if (npack.gt.2) then
          do 100 i = 3, npack
             itmp     = int( base * xwork + 1.d-9)
             str(i:i) = char(itmp + ioff)
             xwork    = xwork * base - itmp
 100      continue
       end if
       if (xwork.ge.0.5d0) then
          i = itmp + ioff + 1
          if (i.le.126) then
             str(npack:npack)= char(i)
          else
             j = ichar(str(npack-1:npack-1))
             if (j.lt.126) then
                str(npack-1:npack-1) = char(j+1)
                str(npack:npack)     = char(37)
             endif
          endif
       endif
       return
       end
c --padlib--
       double precision function unpad(str,npack)
c
c  convert packed-ascii-data string *str* to dp number *unpad*
c={padlib.h
c padlib.h -*-fortran-*-
c  header of parameters for packed-ascii-data (pad) routines
       implicit none
       character cpadr, cpadi, cpadc
       integer   maxlen, ibase, ioff, ihuge, ibas2
       double precision  ten, tenlog, huge, tiny, one, zero, base
       parameter(cpadr = '!', cpadc = '$', cpadi = '%')
       parameter(ibase = 90, ioff = 37, ihuge = 38, maxlen = 82)
       parameter(ibas2 = ibase/2, zero=0d0, one=1.d0, ten = 10.d0)
       parameter(tenlog= 2.302585092994045684d0)
       parameter(huge = ten**ihuge, tiny = one/huge)
       parameter(base = ibase*one)
c
c= padlib.h}
       double precision sum
       integer   iexp, itmp, isgn, i, npack
       character str*(*)
       unpad = zero
       if (npack.le.2) return
       iexp  =     (ichar(str(1:1)) - ioff   ) - ibas2
       isgn  = mod (ichar(str(2:2)) - ioff, 2) * 2 - 1
       itmp  =     (ichar(str(2:2)) - ioff   ) / 2
       sum   = dble(itmp/(base*base))
c       do 100 i = 3, npack
c          sum = sum + dble(ichar(str(i:i)) - ioff) / base**i
c 100   continue
       do 100 i = npack, 3, -1
          sum = sum + dble(ichar(str(i:i)) - ioff) / base**i
 100   continue
       unpad = 2 * isgn * ibase * sum * (ten ** iexp)
cc       print*, sum, iexp,unpad
       return
       end
c --padlib--
c end of pad library
c ----------
       integer function iread(lun,string)
c
c generalized internal read:
c    read a string the next line of an opened file
c    unit, returning the real length of string
c
c inputs:
c   lun     opened file unit number
c outputs:
c   string  string read from file
c returns:
c   iread   useful length of string, as found from
c                  sending string to 'sclean' to
c                  remove non-printable characters
c                   and then istrln
c           or
c              -1   on 'end-of-file'
c              -2   on 'error'
c
c copyright (c) 1999  Matthew Newville
       implicit none
       character*(*) string
       integer    lun, istrln
       external   istrln
       string = ' '
 10    format(a)
       read(lun, 10, end = 40, err = 50) string
       call sclean(string)
       iread = istrln(string)
       return
 40    continue
       string = ' '
       iread = -1
       return
 50    continue
       string = ' '
       iread = -2
       return
       end
       subroutine sclean(str)
c
c  clean a string, especially for strings passed between
c  different file systems, or from C functions:
c
c   1. characters in the range char(0), or char(10)...char(15)
c      are interpreted as end-of-line characters, so that all
c      remaining characters are explicitly blanked.
c   2. all other characters below char(31) (including tab) are
c      replaced by a single blank
c
c  this is mostly useful when getting a string generated by a C
c  function and for handling dos/unix/max line-endings.
c
c copyright (c) 1999  Matthew Newville
       character*(*) str, blank*1
       parameter (blank = ' ')
       integer i,j,is
       do 20 i = 1, len(str)
          is = ichar(str(i:i))
          if ((is.eq.0) .or. ((is.ge.10) .and. (is.le.15))) then
             do 10 j= i, len(str)
                str(j:j) = blank
 10          continue
             return
          elseif (is.le.31)  then
             str(i:i)  = blank
          end if
 20    continue
       return
c end subroutine sclean
       end

      SUBROUTINE rdcmt(iUnt,Cmt)
      INTEGER iUnt, i1
      CHARACTER(300) line
      CHARACTER(4) Cmt
      CHARACTER TmpCmt(4), ch
      LOGICAL CmtLin

      CmtLin = .true.
      DO i1 = 1, 4
         TmpCmt(i1) = Cmt(i1:i1)
      END DO
 5    CONTINUE
      READ(iUnt,*,END=10) ch
      DO i1 = 1, 4
         IF(ch.eq.TmpCmt(i1)) goto 5
      END DO

      BACKSPACE(iUnt)

 10   CONTINUE

      RETURN
      END
      subroutine setgam (iz, ihole, gamach)

c     Sets gamach, core hole lifetime.  Data comes from graphs in
c     K. Rahkonen and K. Krause,
c     Atomic Data and Nuclear Data Tables, Vol 14, Number 2, 1974.
c     output gamach is in eV

      implicit double precision (a-h, o-z)

      dimension zh(8,16), gamh(8,16)

      dimension zk(8), gamkp(8)
      parameter (ryd  = 13.605 698d0)
      parameter (hart = 2*ryd)
      character*512 slog

c     Note that 0.99 replaces 1.0, 95.1 replaces 95.0 to avoid roundoff
c     trouble.
c     Gam arrays contain the gamma values.
c     We will take log10 of the gamma values so we can do linear
c     interpolation from a log plot.

      data  zh   / 0.99,  10.0, 20.0, 40.0, 50.0, 60.0, 80.0, 95.1,
     2              0.99, 18.0, 22.0, 35.0, 50.0, 52.0, 75.0,  95.1,
     3              0.99,  17.0, 28.0, 31.0, 45.0, 60.0,  80.0, 95.1,
     4              0.99,  17.0, 28.0, 31.0, 45.0, 60.0,  80.0, 95.1,
     5              0.99,  20.0, 28.0, 30.0, 36.0, 53.0,  80.0, 95.1,
     6              0.99,  20.0, 22.0, 30.0, 40.0, 68.0,  80.0, 95.1,
     7              0.99,  20.0, 22.0, 30.0, 40.0, 68.0,  80.0, 95.1,
     8              0.99,  36.0, 40.0, 48.0, 58.0, 76.0,  79.0, 95.1,
     9              0.99,  36.0, 40.0, 48.0, 58.0, 76.0,  79.0, 95.1,
     *              0.99,  30.0, 40.0, 47.0, 50.0, 63.0,  80.0, 95.1,
     1              0.99,  40.0, 42.0, 49.0, 54.0, 70.0,  87.0, 95.1,
     2              0.99,  40.0, 42.0, 49.0, 54.0, 70.0,  87.0, 95.1,
     3              0.99,  40.0, 50.0, 55.0, 60.0, 70.0,  81.0, 95.1,
     4              0.99,  40.0, 50.0, 55.0, 60.0, 70.0,  81.0, 95.1,
     5              0.99,  71.0, 73.0, 79.0, 86.0, 90.0,  95.0,100.0,
     6              0.99,  71.0, 73.0, 79.0, 86.0, 90.0,  95.0,100.0/

      data  gamh / 0.02,  0.28, 0.75,  4.8, 10.5, 21.0, 60.0, 105.0,
     2              0.07,  3.9,  3.8,  7.0,  6.0,  3.7,  8.0,  19.0,
     3              0.001, 0.12,  1.4,  0.8,  2.6,  4.1,   6.3, 10.5,
     4              0.001, 0.12, 0.55,  0.7,  2.1,  3.5,   5.4,  9.0,
     5              0.001,  1.0,  2.9,  2.2,  5.5, 10.0,  22.0, 22.0,
     6              0.001,0.001,  0.5,  2.0,  2.6, 11.0,  15.0, 16.0,
     7              0.001,0.001,  0.5,  2.0,  2.6, 11.0,  10.0, 10.0,
     8              0.0006,0.09, 0.07, 0.48,  1.0,  4.0,   2.7,  4.7,
     9              0.0006,0.09, 0.07, 0.48, 0.87,  2.2,   2.5,  4.3,
     *              0.001,0.001,  6.2,  7.0,  3.2, 12.0,  16.0, 13.0,
     1              0.001,0.001,  1.9, 16.0,  2.7, 13.0,  13.0,  8.0,
     2              0.001,0.001,  1.9, 16.0,  2.7, 13.0,  13.0,  8.0,
     3              0.001,0.001, 0.15,  0.1,  0.8,  8.0,   8.0,  5.0,
     4              0.001,0.001, 0.15,  0.1,  0.8,  8.0,   8.0,  5.0,
     5              0.001,0.001, 0.05, 0.22,  0.1, 0.16,   0.5,  0.9,
     6              0.001,0.001, 0.05, 0.22,  0.1, 0.16,   0.5,  0.9/

c     Since feff8 can be called any number of times . ALA

      if (ihole .le. 0)  then
         gamach = 0
         write(slog,'(a,1pe13.5)') ' No hole in SETGAM, gamach = ',
     1                             gamach
         call wlog(slog)
         return
      endif
      if (ihole .gt. 16)  then
         call wlog(' This version of FEFF will set gamach = 0.1 eV ' //
     1             ' for O1 and higher hole')
         call wlog(' You can use CORRECTIONS card  to set ' //
     1   ' gamach = 0.1 + 2*vicorr ')
c        stop 'SETGAM-2'
      endif

      zz = iz
      if (ihole .le. 16)  then
         do 10  i = 1, 8
            gamkp(i) = log10 (gamh(i,ihole))
            zk(i) = zh(i,ihole)
   10    continue
         call terp (zk, gamkp, 8, 1, zz, gamach)
      else
c     include data from the tables later.
c     Now gamach=0.1eV for any O-hole for any element.
         gamach = -1.0
      endif

c     Change from log10 (gamma) to gamma
      gamach = 10.0 ** gamach

      return
      end
      subroutine iniptz(ptz,iptz,modus)
        !KJ This routine rewrites the ptz-matrix.

      implicit none
c     which polarization tensor to create
      integer iptz
c     two ways of working
      integer modus
c     the polarization tensor
      complex*16 ptz(-1:1,-1:1)

      complex*16 zero,one,coni
      parameter (zero=(0,0),one=(1,0),coni=(0,1))
      integer i,j
      real*8 unity(3,3)

      if (iptz.lt.1.or.iptz.gt.10) then
          call wlog('Inieln sees weird iptz - returns without
     1      changing ptz - danger of calculating nonsense !!')
      endif

      do i=1,3
      do j=1,3
	unity(i,j)=dble(0)
      enddo
      unity(i,i)=dble(1)/dble(3)
      enddo
      do i=-1,1
      do j=-1,1
        ptz(i,j)=zero
      enddo
      enddo

      if (modus.eq.1) then
! work in spherical coordinates

         if(iptz.eq.10) then
        do i=-1,1
	do j=-1,1
	   ptz(i,j)=unity(i+2,j+2)
        enddo
	enddo
         else
            i=(iptz-1)/3+1  ! row index
            j=iptz-3*(i-1)  ! column index
            i=i-2 !shift from 1..3 to -1..1
            j=j-2
            ptz(i,j)=one
         endif

      elseif(modus.eq.2) then
! work in carthesian coordinates

      if (iptz.eq.10) then ! orientation averaged spectrum
        do i=-1,1
	do j=-1,1
	   ptz(i,j)=unity(i+2,j+2)
        enddo
	enddo

        elseif (iptz.eq.1) then   ! x x*
          ptz(1,1)=one/dble(2)
        ptz(-1,-1)=one/dble(2)
        ptz(-1,1)=-one/dble(2)
        ptz(1,-1)=-one/dble(2)
        elseif (iptz.eq.5) then ! y y*
          ptz(1,1)=one/dble(2)
        ptz(-1,-1)=one/dble(2)
        ptz(-1,1)=one/dble(2)
        ptz(1,-1)=one/dble(2)
         elseif (iptz.eq.9) then ! z z*
        ptz(0,0)=one
        elseif (iptz.eq.2) then ! x y*
          ptz(1,1)=one*coni/dble(2)
        ptz(-1,-1)=-one*coni/dble(2)
        ptz(-1,1)=-one*coni/dble(2)
        ptz(1,-1)=one*coni/dble(2)
        elseif (iptz.eq.4) then ! x* y
          ptz(1,1)=-one*coni/dble(2)
        ptz(-1,-1)=one*coni/dble(2)
        ptz(-1,1)=-one*coni/dble(2)
        ptz(1,-1)=one*coni/dble(2)
        elseif (iptz.eq.3) then ! x z*
          ptz(-1,0)=one/dsqrt(dble(2))
        ptz(1,0)=-one/dsqrt(dble(2))
        elseif (iptz.eq.7) then ! x* z
          ptz(0,-1)=one/dsqrt(dble(2))
        ptz(0,1)=-one/dsqrt(dble(2))
        elseif (iptz.eq.6) then ! y z*
          ptz(-1,0)=-one*coni/dsqrt(dble(2))
        ptz(1,0)=-one*coni/dsqrt(dble(2))
        elseif (iptz.eq.8) then ! y* z
          ptz(0,-1)=one*coni/dsqrt(dble(2))
        ptz(0,1)=one*coni/dsqrt(dble(2))
      endif

        else
          stop 'alien modus in inieln'
        endif

      return
      end

C From HDK@psuvm.psu.edu Thu Dec  8 15:27:16 MST 1994
C
C The following was converted from Algol recursive to Fortran iterative
C by a colleague at Penn State (a long time ago - Fortran 66, please
C excuse the GoTo's). The following code also corrects a bug in the
C Quicksort algorithm published in the ACM (see Algorithm 402, CACM,
C Sept. 1970, pp 563-567; also you younger folks who weren't born at
C that time might find interesting the history of the Quicksort
C algorithm beginning with the original published in CACM, July 1961,
C pp 321-322, Algorithm 64). Note that the following algorithm sorts
C integer data; actual data is not moved but sort is affected by sorting
C a companion index array (see leading comments). The data type being
C sorted can be changed by changing one line; see comments after
C declarations and subsequent one regarding comparisons(Fortran
C 77 takes care of character comparisons of course, so that comment
C is merely historical from the days when we had to write character
C compare subprograms, usually in assembler language for a specific
C mainframe platform at that time). But the following algorithm is
C good, still one of the best available.

      SUBROUTINE QSORTI (ORD,N,A)
C
C==============SORTS THE ARRAY A(I),I=1,2,...,N BY PUTTING THE
C   ASCENDING ORDER VECTOR IN ORD.  THAT IS ASCENDING ORDERED A
C   IS A(ORD(I)),I=1,2,...,N; DESCENDING ORDER A IS A(ORD(N-I+1)),
C   I=1,2,...,N .  THIS SORT RUNS IN TIME PROPORTIONAL TO N LOG N .
C
C
C     ACM QUICKSORT - ALGORITHM #402 - IMPLEMENTED IN FORTRAN 66 BY
C                                 WILLIAM H. VERITY, WHV@PSUVM.PSU.EDU
C                                 CENTER FOR ACADEMIC COMPUTING
C                                 THE PENNSYLVANIA STATE UNIVERSITY
C                                 UNIVERSITY PARK, PA.  16802
C
      IMPLICIT INTEGER (A-Z)
C
      DIMENSION ORD(N),POPLST(2,20)
      DOUBLE PRECISION X,XX,Z,ZZ,Y
C
C     TO SORT DIFFERENT INPUT TYPES, CHANGE THE FOLLOWING
C     SPECIFICATION STATEMENTS; FOR EXAMPLE, FOR FORTRAN CHARACTER
C     USE THE FOLLOWING:  CHARACTER *(*) A(N)
C
      DOUBLE PRECISION A(N)
C
      NDEEP=0
      U1=N
      L1=1
      DO 1  I=1,N
    1 ORD(I)=I
    2 IF (U1.LE.L1) THEN
         RETURN
      END IF
C
    3 L=L1
      U=U1
C
C PART
C
    4 P=L
      Q=U
C     FOR CHARACTER SORTS, THE FOLLOWING 3 STATEMENTS WOULD BECOME
C     X = ORD(P)
C     Z = ORD(Q)
C     IF (A(X) .LE. A(Z)) GO TO 2
C
C     WHERE "CLE" IS A LOGICAL FUNCTION WHICH RETURNS "TRUE" IF THE
C     FIRST ARGUMENT IS LESS THAN OR EQUAL TO THE SECOND, BASED ON "LEN"
C     CHARACTERS.
C
      X=A(ORD(P))
      Z=A(ORD(Q))
      IF (X.LE.Z) GO TO 5
      Y=X
      X=Z
      Z=Y
      YP=ORD(P)
      ORD(P)=ORD(Q)
      ORD(Q)=YP
    5 IF (U-L.LE.1) GO TO 15
      XX=X
      IX=P
      ZZ=Z
      IZ=Q
C
C LEFT
C
    6 P=P+1
      IF (P.GE.Q) GO TO 7
      X=A(ORD(P))
      IF (X.GE.XX) GO TO 8
      GO TO 6
    7 P=Q-1
      GO TO 13
C
C RIGHT
C
    8 Q=Q-1
      IF (Q.LE.P) GO TO 9
      Z=A(ORD(Q))
      IF (Z.LE.ZZ) GO TO 10
      GO TO 8
    9 Q=P
      P=P-1
      Z=X
      X=A(ORD(P))
C
C DIST
C
   10 IF (X.LE.Z) GO TO 11
      Y=X
      X=Z
      Z=Y
      IP=ORD(P)
      ORD(P)=ORD(Q)
      ORD(Q)=IP
   11 IF (X.LE.XX) GO TO 12
      XX=X
      IX=P
   12 IF (Z.GE.ZZ) GO TO 6
      ZZ=Z
      IZ=Q
      GO TO 6
C
C OUT
C
   13 CONTINUE
      IF (.NOT.(P.NE.IX.AND.X.NE.XX)) GO TO 14
      IP=ORD(P)
      ORD(P)=ORD(IX)
      ORD(IX)=IP
   14 CONTINUE
      IF (.NOT.(Q.NE.IZ.AND.Z.NE.ZZ)) GO TO 15
      IQ=ORD(Q)
      ORD(Q)=ORD(IZ)
      ORD(IZ)=IQ
   15 CONTINUE
      IF (U-Q.LE.P-L) GO TO 16
      L1=L
      U1=P-1
      L=Q+1
      GO TO 17
   16 U1=U
      L1=Q+1
      U=P-1
   17 CONTINUE
      IF (U1.LE.L1) GO TO 18
C
C START RECURSIVE CALL
C
      NDEEP=NDEEP+1
      POPLST(1,NDEEP)=U
      POPLST(2,NDEEP)=L
      GO TO 3
   18 IF (U.GT.L) GO TO 4
C
C POP BACK UP IN THE RECURSION LIST
C
      IF (NDEEP.EQ.0) GO TO 2
      U=POPLST(1,NDEEP)
      L=POPLST(2,NDEEP)
      NDEEP=NDEEP-1
      GO TO 18
C
C END SORT
C END QSORT
C
      END
c///////////////////////////////////////////////////////////////////////
c PAR Subroutines
c Written by J. Sims, NIST, 2001

c This software was developed at the National Institute of Standards
c and Technology by employees of the Federal Government in the course
c of their official duties. Pursuant to title 17 Section 105 of
c the United States Code this software is not subject to copyright
c protection and is in the public domain. PAR is an experimental
c system. NIST assumes no responsibility whatsoever for its use by
c other parties, and makes no guarantees, expressed or implied, about
c its quality, reliability, or any other characteristic. We would
c appreciate acknowledgement if the software is used.

c This software can be redistributed and/or modified freely provided
c that any derivative works bear some notice that they are derived from
c it, and any modified versions bear some notice that they have been
c modified.
c///////////////////////////////////////////////////////////////////////
c License is applicable for routines below, until otherwise specified.
c
c  **************************************************
c  Parallel feff8 routines
c  Jim Sims
c  **************************************************

      subroutine par_begin
c  **************************************************
c  Initializations for parallel version(s)
c  **************************************************

c={../HEADERS/parallel.h
      integer par_type, this_process, numprocs, my_rank
      logical master, worker, parallel_run
      real*8 wall_comm, time_comm
      common /timing/ wall_comm, time_comm
      common /parallel/ numprocs, my_rank, this_process,
     .          master, worker, parallel_run, par_type
c= ../HEADERS/parallel.h}
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}

c-- So cvd or dbx can attach to a running process
c     call sleep(30)

      call MPI_INIT(ierrorflag)
      call MPI_COMM_SIZE(MPI_COMM_WORLD, numprocs, ierrorflag)
      call MPI_COMM_RANK(MPI_COMM_WORLD, my_rank, ierrorflag)
      this_process = my_rank

      par_type = 0
      parallel_run = .true.
c-- The following variable will be used for IO that should only be
c-- done in one process.
      master = (my_rank .eq. 0)

      worker = (.not. master)
      if (worker) par_type = 1

c     write(6,*) 'this process = ',this_process, ' worker = ',worker

      if (master) write(6,*) 'Number of processors = ',numprocs

      return
      end

      subroutine par_stop (string)
c  **************************************************
c  Abnormal termination of the parallel session
c  **************************************************
c={../HEADERS/parallel.h
      integer par_type, this_process, numprocs, my_rank
      logical master, worker, parallel_run
      real*8 wall_comm, time_comm
      common /timing/ wall_comm, time_comm
      common /parallel/ numprocs, my_rank, this_process,
     .          master, worker, parallel_run, par_type
c= ../HEADERS/parallel.h}
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
c     For abnormal exits
c     If open, close unit = 11
c     Go to the barrier that workers are sitting at
c     Then everyone will call par_end and stop
      logical is_open
      character*(*) string

      inquire(unit=11,opened=is_open)
      if (is_open) then
        call wlog(string)
        close(unit=11)
      else if (string .ne. ' ') then
	print *,string
	print *,'Abnormal termination on processor ',this_process
      endif
      call mpi_abort(MPI_COMM_WORLD,ierrorcode,ierrorflag)

      stop ' '
      end

      subroutine par_end
c  **************************************************
c  Terminate the parallel session
c  **************************************************
      call MPI_FINALIZE(ierrorflag)
      return
      end

      subroutine par_barrier
c  **************************************************
c  Calls mpi_barrier
c  **************************************************
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_BARRIER(MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_send_int(buf,count,dest,tag)
c  **************************************************
c  Call mpi_send for integer arrays
c  **************************************************
      integer count,dest,tag
      integer buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_SEND(buf,count,MPI_INTEGER,dest,tag,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_send_cmplx(buf,count,dest,tag)
c  **************************************************
c  Call mpi_send for complex arrays
c  **************************************************
      integer count,dest,tag
      complex buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_SEND(buf,count,MPI_COMPLEX,dest,tag,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_send_dc(buf,count,dest,tag)
c  **************************************************
c  Call mpi_send for double_complex arrays
c  **************************************************
      integer count,dest,tag
      complex*16 buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_SEND(buf,count,MPI_DOUBLE_COMPLEX,dest,tag,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_recv_int(buf,count,source,tag)
c  **************************************************
c  Call mpi_recv for integer arrays
c  **************************************************
      integer count,source,tag
      integer buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      integer istat(mpi_status_size)
      call MPI_RECV(buf,count,MPI_INTEGER,source,tag,
     .              MPI_COMM_WORLD,istat,ierrorflag)
      return
      end

      subroutine par_recv_cmplx(buf,count,source,tag)
c  **************************************************
c  Call mpi_recv for complex arrays
c  **************************************************
      integer count,source,tag
      complex buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      integer istat(mpi_status_size)
      call MPI_RECV(buf,count,MPI_COMPLEX,source,tag,
     .              MPI_COMM_WORLD,istat,ierrorflag)
      return
      end

      subroutine par_recv_dc(buf,count,source,tag)
c  **************************************************
c  Call mpi_recv for double complex arrays
c  **************************************************
      integer count,source,tag
      complex*16 buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      integer istat(mpi_status_size)
      call MPI_RECV(buf,count,MPI_DOUBLE_COMPLEX,source,tag,
     .              MPI_COMM_WORLD,istat,ierrorflag)
      return
      end

      subroutine par_bcast_int(buf,count,source)
c  **************************************************
c  Call mpi_bcast for integer arrays
c  **************************************************
      integer count,source
      integer buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_BCAST(buf,count,MPI_INTEGER,source,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_bcast_cmplx(buf,count,source)
c  **************************************************
c  Call mpi_bcast for complex arrays
c  **************************************************
      integer count,source
      complex buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_BCAST(buf,count,MPI_COMPLEX,source,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine par_bcast_dc(buf,count,source)
c  **************************************************
c  Call mpi_bcast for double_complex arrays
c  **************************************************
      integer count,source
      complex*16 buf(*)
c={mpif.h
c={mpif.h
      include 'mpif.h'
c= not found}
c= not found}
      call MPI_BCAST(buf,count,MPI_DOUBLE_COMPLEX,source,
     .              MPI_COMM_WORLD,ierrorflag)
      return
      end

      subroutine MPE_DECOMP1D( n, num_procs, myid, s, e )
c  ******************************************************
c  A routine for producing a decomposition of a 1-d
c  array when given a number of processors.  It may
c  be used in "direct" product decomposition.  The
c  values returned assume a "global" domain in [1:n]
c  ******************************************************
c  MPE_Decomp1d - Compute a balanced decomposition of
c  a 1-D array
c  ******************************************************
c  Input Parameters:
c  n  - Length of the array
c  num_procs - Number of processors in decomposition
c  myid  - Rank of this processor in the decomposition
c  (0 <= rank < size)
c  ******************************************************
c  Output Parameters:
c  s,e - Array my_particles are s:e, with the original
c  array considered as 1:n.
c  ******************************************************

      integer n, num_procs, myid, s, e
      integer nloc, deficit

      nloc  = n / num_procs
      s       = myid * nloc + 1
      deficit = mod(n,num_procs)
      s       = s + min(myid,deficit)
      if (myid .lt. deficit) then
        nloc = nloc + 1
      endif
      e = s + nloc - 1
      if (e .gt. n .or. myid .eq. num_procs-1) e = n

      return
      end

      SUBROUTINE SECONDS( W)
c  ***************************************************
c  SECONDS returns the wall clock times for a process
c  in seconds.
c  ***************************************************

      real*8 W, MPI_Wtime

      W = MPI_Wtime()

      RETURN
      END