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#ifndef _BWCC_COM_
#define _BWCC_COM_
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)
#endif /* _BWCC_COM_ */
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