eprprm.f90

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c NLSL Version 1.9.0 beta 2/6/15
c----------------------------------------------------------------------
c                    =========================
c                          module EPRPRM
c                    =========================
c
c  Definitions of variables and pointer-aliases for NLSL fitting of
c  experimental spectra using LBLL-family slow-motional calculations.
c
c  This module supersedes various F77 common blocks and equivalences,
c  in particular those that were in the files eprprm.inc and prmeqv.inc.
c
c
c IMPORTANT NOTES (mostly taken from version 1.5.1 beta, 2/3/96): 
c
c   The order in which the parameters appear in fparm and iparm is critical 
c   to the proper functioning of the NLSL program. If the parameter order is
c   to be changed, the following rules must be observed:
c
c   (1) To permit alias names to be used for the g, A, and diffusion
c       tensors, the parameters gxx,gyy,gzz,axx,ayy,azz,dx,dy,dz,wxx,wyy,wzz
c       should appear contiguously in that order in fparm.
c
c   (2) The parameters igsph,iasph,irsph,iwsph should appear contiguously
c       in that order in iparm. (See function tcheck in file tensym.f90.)
c
c   (3) The order in which the parameters appear in module eprprm must
c       be consistent with the order of names defined in module lpnam.
c       This enables function ipfind to work properly, among other things.
c
c   (4) The residence times tl,tkxy,tkzz have been replaced with the
c       parameters pml, pmxy, pmzz. This is to facilitate fitting using
c       non-Brownian models where it is desirable to vary the residence
c       time and the diffusion rate constant together (i.e. keeping the
c       product, which is related to the rms jump angle, constant).
c
c   (5) The non-Brownian model flags have been changed to ml, mzz, and
c       mxy for perpendicular, parallel, and internal motions, respectively.
c       The flags may be set to 0, 1, and 2 for Brownian, free, and
c       jump diffusion, respectively.
c
c   (6) The old "wint" parameters have been changed to "gib", and
c       now the additional width refers to Gaussian inhomogeneous width
c       rather than an additional Lorentzian width
c
c   (7) A new spectral linewidth broadening parameter, "lb", has been
c       added
c
c***********************************************************************
c
      module eprprm
      use parcom
      implicit none
c
      double precision, target, save :: fepr(nfprm)
      integer, target, save :: iepr(niprm)

      double precision, pointer, save :: phase,gib0,gib2,
     #         wxx,wyy,wzz,
     #         gxx,gyy,gzz,
     #         axx,ayy,azz,
     #         dx,dy,dz,
     #         pml,pmxy,pmzz,
     #         djf,djfprp,oss,
     #         psi,ald,bed,gad,alm,bem,gam,
     #         c20,c22,c40,c42,c44,lb,dc20,b0,gamman,
     #         cgtol,shiftr,shifti,range,fldi,dfld

      integer, pointer, save :: in2,ipdf,ist,
     #         ml,mxy,mzz,lemx,lomx,kmn,kmx,mmn,mmx,ipnmx,
     #         nort,nstep,nfld,ideriv,iwflg,igflg,iaflg,irflg,jkmn,jmmn,
     #         ndim
c
c     The following are not declared with the pointer attribute,
c     as they are not special names that are used to point into
c     another array, like the variables above
c
      double precision, save ::
     #         a0,g0,w0,expl,expkxy,expkzz,faa(5),fgm(5),fwm(5),
     #         fam(2,5),fgd(2,5),fad(2,5),fwd(2,5),cpot(5,5),xlk(5,5)

      integer, save ::
     #         itype,ipt,itm,itd,ipsi0,lband,kband,ldelta,
     #         kdelta,lptmx,kptmx,neltot,nelv,nelre,nelim,ncgstp

c
c *** The following constants identify the position of many of the
c     parameters within the fepr/iepr (and fparm/iparm) arrays.
c     THESE CONSTANTS *MUST* BE REDEFINED IF THE PARAMETER ORDER 
c     IN EPRPRM IS CHANGED!!!
c
      integer, parameter :: iphase=1,igib0=2,igib2=3,
     #         iwxx=4,iwzz=6,igxx=7,igzz=9,
     #         iaxx=10,iazz=12,idx=13,
     #         idz=15,ipml=16,ipmxy=17,ipmzz=18,
     #         idjf=19,idjfprp=20,ioss=21,ipsi=22,iald=23,ibed=24,
     #         igad=25,ialm=26,igam=28,ic20=29,ic44=33,ilb=34,idc20=35,
     #         ib0=36,igaman=37,icgtol=38,ishift=39,irange=41,ifldi=42,
     #         idfld=43
c
      integer, parameter :: iin2=1,iipdf=2,iist=3,iml=4,
     #         ilemx=7,inort=14,instep=15,
     #         infld=16,iiderv=17,iiwflg=18,iigflg=19,iiaflg=20,
     #         iirflg=21,indim=24

c     The following constants were absent from the original lists.
c     They are now included for consistency.  
      integer, parameter :: iwyy=5,igyy=8,iayy=11,idy=14,
     #         ibem=27,ic22=30,ic40=31,ic42=32,ishifti=40,
     #         imxy=5,imzz=6,
     #         ilomx=8,ikmn=9,ikmx=10,immn=11,immx=12,iipnmx=13,
     #         ijkmn=22,ijmmn=23

c     In the original lists, IGAMAN, ISHIFT, IIDERV had odd spellings.
c     The following extra constants conform to the typical pattern.
      integer, parameter :: igamman=igaman,ishiftr=ishift,
     #         iideriv=iiderv
c
c      integer, save :: current_site

      contains

c      subroutine select_site(isite)
c      implicit none
c
c      Possible future subroutine...
c      Instead of copying a column of fparm into fepr, or copying a
c      column of iparm into iepr, it may be possible to make fepr
c      and iepr into pointers to the heads of the relevant columns.
c      Currently, though, fepr and iepr are treated as temp arrays
c      whose values can change, so making them into pointers would
c      have undesirable effects on global arrays fparm and iparm. 
c
c      integer :: isite
c      current_site = isite
c              ------------------------------------------------
c              After call momdls, all eprprm parameters point
c              to the current site via call select_site(isi)
c              ------------------------------------------------
c      fepr => fparm(:,isite)
c      iepr => iparm(:,isite)
c      end subroutine select_site

      subroutine prm_ptr_init
      implicit none

      phase => fepr(iphase)
      gib0 => fepr(igib0)
      gib2 => fepr(igib2)
      wxx => fepr(iwxx)
      wyy => fepr(iwyy)
      wzz => fepr(iwzz)
      gxx => fepr(igxx)
      gyy => fepr(igyy)
      gzz => fepr(igzz)
      axx => fepr(iaxx)
      ayy => fepr(iayy)
      azz => fepr(iazz)
      dx => fepr(idx)
      dy => fepr(idy)
      dz => fepr(idz)
      pml => fepr(ipml)
      pmxy => fepr(ipmxy)
      pmzz => fepr(ipmzz)
      djf => fepr(idjf)
      djfprp => fepr(idjfprp)
      oss => fepr(ioss)
      psi => fepr(ipsi)
      ald => fepr(iald)
      bed => fepr(ibed)
      gad => fepr(igad)
      alm => fepr(ialm)
      bem => fepr(ibem)
      gam => fepr(igam)
      c20 => fepr(ic20)
      c22 => fepr(ic22)
      c40 => fepr(ic40)
      c42 => fepr(ic42)
      c44 => fepr(ic44)
      lb => fepr(ilb)
      dc20 => fepr(idc20)
      b0 => fepr(ib0)
      gamman => fepr(igamman)
      cgtol => fepr(icgtol)
      shiftr => fepr(ishiftr)
      shifti => fepr(ishifti)
      range => fepr(irange)
      fldi  => fepr(ifldi)
      dfld => fepr(idfld)

      in2 => iepr(iin2)
      ipdf => iepr(iipdf)
      ist => iepr(iist)
      ml => iepr(iml)
      mxy => iepr(imxy)
      mzz => iepr(imzz)
      lemx => iepr(ilemx)
      lomx => iepr(ilomx)
      kmn => iepr(ikmn)
      kmx => iepr(ikmx)
      mmn => iepr(immn)
      mmx => iepr(immx)
      ipnmx => iepr(iipnmx)
      nort => iepr(inort)
      nstep => iepr(instep)
      nfld => iepr(infld)
      ideriv => iepr(iiderv)
      iwflg => iepr(iiwflg)
      igflg => iepr(iigflg)
      iaflg => iepr(iiaflg)
      irflg => iepr(iirflg)
      jkmn => iepr(ijkmn)
      jmmn => iepr(ijmmn)
      ndim => iepr(indim)

      end subroutine prm_ptr_init
      
      end module eprprm