
cjp for management of multiple moio information for multiple references

      subroutine loadmoio
      IMPLICIT INTEGER (A-Z)

c lists.com : begin

c These common blocks contain global information about the arrays in storage.
c Elements prepended with "bw" are for storing the file metadata while working
c on multiple references.






cjp
cjp data for multireference state specific Brillouin-Wigner CC method
cjp coded by Jiri Pittner 1998-2000
cjp
      logical isbwcc,masik,isactive,bwgossip,useeq429,scfrefread
      logical bwwarning
      character*256 bwwarntext
      real*8 ecorrbw0,ecorrbw,epsilon0,fockcontr,denomblow,fockcd
      real*8 heff,heffevalr,heffevali,heffevecl,heffevecr,hdiagcontr
      real*8 fock2elcontr,enerscf,hcore,lambdahomotop,hfakt,diishonset
      real*8 fock2elcontr0,enerscf0,cbwstate,totmaxdenom,heffevecrold
      real*8 intruder,hfaktmax
      integer maxorb,maxref,nref, iref, iocc,iocc0
      integer iphnum,invpnum,invhnum,nbwstates,ibwstate
      integer ibwconvg,internfrom,internto,internnum,internindex
      integer ibwpass
      integer nactive,numactive,ihubaccorr,ihomotop
      integer internfrom1,internto1,internindex1,internnum1
      integer ihefferank, iheffefrom, iheffeto, iheffespin, maxexcit
      integer correctiontype
      integer maxbwwarnings, nproc, myproc
c
      parameter(maxorb=512,maxref=32,maxexcit=9,maxbwwarnings=10)
c      NOTE!!! change of maxorb parameter requires format change
c              and character* change in bwread routine!!!
      parameter(denomblow=1d250)
c

cjp common has been splitted in order to avoid problems
cjp with padding on different 32 and 64 bit architectures

      common/bwccint/isbwcc, masik, nref, iref,iocc(maxorb,maxref,2),
     +     iphnum(maxorb,maxref,2),invpnum(maxorb,maxref,2),
     +     invhnum(maxorb,maxref,2),
     +     isactive(maxorb,2),nbwstates,ibwstate(maxref+1),
     +     internfrom(maxref*(maxref-1)/2,maxref,3),
     +     internto(maxref*(maxref-1)/2,maxref,3),
     +     internindex(maxref*(maxref-1)/2,maxref,3),
     +     internnum(maxref,3),
     +     internfrom1(maxref*(maxref-1)/2,maxref,2),
     +     internto1(maxref*(maxref-1)/2,maxref,2),
     +     internindex1(maxref*(maxref-1)/2,maxref,2),
     +     internnum1(maxref,2),
     +     ibwpass,ibwconvg(maxref),bwgossip,useeq429,
     +     nactive(2),numactive(maxorb,2),ihubaccorr, ihomotop,
     +     iocc0(maxorb,2),scfrefread,
     +     ihefferank(maxref,maxref),iheffefrom(maxexcit,maxref,maxref),
     +     iheffeto(maxexcit,maxref,maxref),
     +     iheffespin(maxexcit,maxref,maxref),
     +     correctiontype,bwwarning(maxbwwarnings),
     +     bwwarntext(maxbwwarnings),nproc,myproc

      common/bwccreal/ecorrbw,epsilon0,cbwstate(maxref+1),
     +     fockcontr(maxorb*(maxorb+1)/2,2),fockcd(maxorb,maxref,2),
     +     heff(maxref,maxref),heffevalr(maxref),heffevali(maxref),
     +     heffevecl(maxref,maxref),heffevecr(maxref,maxref),
     +     hdiagcontr(maxref), fock2elcontr(maxorb,2),
     +     enerscf(maxref), hcore(maxorb,2),
     +     lambdahomotop,hfakt,diishonset,enerscf0,
     +     fock2elcontr0(maxorb,2),ecorrbw0,totmaxdenom,
     +     heffevecrold(maxref,maxref),intruder,hfaktmax

c
c
cjp BRIEF DESCRIPTION OF VARIABLES INTRODUCED FOR THE MR-BWCC ROUTINES
cjp IN FACT, A LOT OF THAT COULD BE USEFUL FOR ANY HILBERT-SPACE MR-CC
c
c
c isbwcc ... flag for doing bwcc calculation
c maxbwwarnings, bwwarning, bwwarntext ... serious warnings will be
c    summarized at the end of xvcc output for the user's' convenience
c ihefferank(jref,iref) ... degree of excitation between jref and iref
c iheffefrom(maxexcit,jref,iref) , iheffeto, iheffespin ... list of
c    indices of that excitation, sorted according to spin and then the
c    indices, numbers stored are defined as effective particle-hole
c    indices of reference iref
c ihomotop ... whether to use homotopic transition to the
c    size-extensivity correction, after which iteration (if .ne.0)
c lambdahomotop scaling factor of the geometrical series of
c    lambda 1->0 transition
c hfakt ... current value of the homotopy parameter
c hfaktmax ... maximal homotopy parameter allowed to consider cc
c    equations converged
c diishonset ... at which value of hfact restart diis convergence acceleration
c masik ... prepare sorted integral file for the program by Masik and stop
c nref ... number of reference configurations
c iref ... current reference configuration and fermi vacuum
c bwgossip ... switch on debugging output
c ibwpass ... routines like newt2 have to be splitted in two passes -
c    construction of Heff and amplitude update after heff is diagonalized
c    for backw. compatibility, instead of introducing a new routine
c    the same routine does different things being called twice with
c    different ibwpass value
c ecorrbw ... correlation energy from BWCC - Heff(iref,iref) ...
c    denominator correction
c ecorrbw0 .... ecorrbw, but not scaled by the homotopic factor hfact
c denomblow ... huge number to cause division underflow - used for
c    zeroing out the internal amplitudes automatically
c nactive(spin): total count of active spinorbitals
c numactive(i=1..nactive,spin): number of i-th active spinorbital
c    in sequential numbering
c isactive(maxorb,spin): belongs given orbital to the active space?
c    for RHF, the beta ones must be initialized to be identical with alpha ones
c iocc(maxorb,1..nref,spin): defines the nref reference configurations
c    for both RHF and UHF:  iocc(i,iref,spin)=0 or 1
c iphnum(orbital no, iref, spin): gives the effective number of orbital
c    (both particle and hole ones are counted starting from 1)
c invpnum(eff.p.orb.,iref,spin): gives true orbital no. from the
c    effective particle one
c invhnum(eff.h.orb.,iref,spin): gives true orbital no. from the
c    effective hole one
c    all these three ones must be in RHF case initialised to be equal in the
c    alpha and beta parts to keep the code unique and simple
c internfrom(sequence counter n,iref,ispin) is for the ab spin case, the
c    other ones have to be iuhf-indexed
c    internfrom, internto: they are first and second index of n-th internal
c    excitation when processing reference given by second index to the array
c
c internindex(sequence counter,iref,ispin) is the position of
c    corresponding denominator in the denominator list
c internnum(iref,ispin) - number of internal excitation in that
c    category = max sequence counter here ispin=1,2,3 for AA,BB,AB
c internfrom1 etc. are analogous quantities for monoexcitations, here
c    ispin =1,2 note for later: all intern.... quantities are irrep-specific!
c fockcontr(findex(i,j),ispin) ... addition to the fock matrix of
c    reference no.1 to obtain the fock matrix of current reference
c    (fermi vacuum)
c fockcd(i,iref,ispin) ... diagonal part of that correction for ref. no. iref.
c hcore(i,ispin) ... one electron diagonal hamiltonian elements
c fock2elcontr(i,ispin) ... 2el contribution to the diagonal fock element
c    used temporarily
c hdiagcontr(iref) ... contribution of differences of HF energies of
c    different Fermi vacua to diagonal Heff elements
c enerscf(iref) ... HF energy of iref-th fermi vacuum
c ihubaccorr ... =1 ... calculate the size extenzivity correction for BWCC
c                =2,3 ... second and third pass of that calculation
c iocc0(maxorb,2) ... like iocc, but for dummy reference configuration
c    corresponding to SCF WF
c fock2elcontr0(maxorb,2) ... like fock2elcontr0 but for dummy reference
c    configuration
c enerscf0 ... like enerscf, but for dummy reference config
c scfrefread ... tells to bwprep that SCF reference has been read from input
c    and should not be generated automatically from nocc(ispin)
c nbwstates ... how many states to average
c ibwstates(1..nbwstates),cbwstates() ... their numbers and coefficients
c correctiontype ... 0=DC,L T2 term is removed/scaled, 1=DC/L term is not
c    removed/scaled
c totmaxdenom ... max 1/denom found for given reference's' fermi vacuum -
c    as indication of possible intruder problem
c intruder ... limit of 1/denom to be considered intruder and its
c    amplitude zeroed
c for parallelization
c nproc ... number of processors (counted from 1)
c myproc ... number of the processor currently executing the code
c    (counted from 1)



      external aces_bd_lists

c moio  (iGrp,iFam) : the physical record that contains the first element
c                     of the array (iGrp,iFam)
c moiowd(iGrp,iFam) : the integer-word index of the first element
c moiods(iGrp,iFam) : the number of columns in the array
c moiosz(iGrp,iFam) : the number of rows    in the array
c moiofl(iGrp,iFam) : the external file unit that contains the array

      integer          moio  (10,500),
     &                 moiowd(10,500),
     &                 moiosz(10,500),
     &                 moiods(10,500),
     &                 moiofl(10,500),
     &               bwmoio  (10,500,maxref),
     &               bwmoiowd(10,500,maxref),
     &               bwmoiosz(10,500,maxref),
     &               bwmoiods(10,500,maxref),
     &               bwmoiofl(10,500,maxref)
      common /lists/   moio,   moiowd,   moiosz,   moiods,   moiofl,
     &               bwmoio, bwmoiowd, bwmoiosz, bwmoiods, bwmoiofl
      save   /lists/

c moiomxsz(iGrp,iFam) : the original length of a one-dimensional array
c                       (This is shameful. Arrays should not be re-dimensioned
c                        at will during a job.)

      integer               moiomxsz(10,500),
     &                    bwmoiomxsz(10,500,maxref)
      common /lists_mxsz/   moiomxsz,
     &                    bwmoiomxsz
      save   /lists_mxsz/

c pRec(i)    : the index of the physical record in file i containing free space
c              (i is the internal unit number of the storage file.)
c iIntOff(i) : the integer offset from the beginning of the physical record
c              needed to address the free space

      integer            pRec   (5),
     &                   iIntOff(5),
     &                 bwpRec   (5,maxref),
     &                 bwiIntOff(5,maxref)
      common /io_ptrs/   pRec,   iIntOff,
     &                 bwpRec, bwiIntOff
      save   /io_ptrs/

c bIOUp  : a flag for bombing in get/putlst if aces_io_init has not been called
c bIOMod : a flag for updating the records in aces_io_fin

      logical           bIOUp, bIOMod
      common /io_flags/ bIOUp, bIOMod
      save   /io_flags/

c lists.com : end

      iLenMOIO = 10 * 500
      call icopy(iLenMOIO, bwmoio  (1,1,iref), 1, moio  (1,1), 1)
      call icopy(iLenMOIO, bwmoiowd(1,1,iref), 1, moiowd(1,1), 1)
      call icopy(iLenMOIO, bwmoiosz(1,1,iref), 1, moiosz(1,1), 1)
      call icopy(iLenMOIO, bwmoiods(1,1,iref), 1, moiods(1,1), 1)
      call icopy(iLenMOIO, bwmoiofl(1,1,iref), 1, moiofl(1,1), 1)
      call icopy(iLenMOIO, bwmoiomxsz(1,1,iref), 1, moiomxsz(1,1), 1)
      do i = 1, 5
         pRec(i) = bwpRec(i,iref)
         iIntOff(i) = bwiIntOff(i,iref)
      end do

      return
      end

