OpenMCTDHB: operdef.inc Source File

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00001 C***********************************************************************
00002 C                                                                     
00003 C              MCTDH include file  operdef.inc 
00004 C                                                                     
00005 C***********************************************************************
00006 
00007       integer maxhtm,maxdef,maxfac,maxmuld
00008       parameter (maxhtm=1200)
00009       parameter (maxfac=1200)
00010       parameter (maxdef=100)
00011       parameter (maxmuld=10)
00012 
00013 C-----------------------------------------------------------------------
00014 C parameters defining operator modes (may be different from system)
00015 C-----------------------------------------------------------------------
00016        integer nopmode,nopdof
00017 
00018        common /opmodes/ nopmode,nopdof
00019 
00020 C-----------------------------------------------------------------------
00021 C POINTERS FOR ARRAYS
00022 C
00023 C-----------------------------------------------------------------------
00024       integer zhop(maxhtm)
00025 
00026       common /operpoint/ zhop
00027 
00028 C-----------------------------------------------------------------------
00029 C the hterm and associated arrays
00030 C-----------------------------------------------------------------------
00031       integer hterm(maxfac,maxhtm),htmdof(maxhtm),htmmode(maxhtm),
00032      +        htmmuld(maxhtm),htmfac(maxhtm),htmform(maxhtm),
00033      +        htmsym(maxhtm)
00034 
00035       common /htmdef/ hterm,htmdof,htmmode,htmmuld,htmfac,htmform,
00036      +        htmsym
00037 
00038 C-----------------------------------------------------------------------
00039 C SOME MORE PARAMETERS NEEDED FOR HAMILTONIAN
00040 C
00041 C nopts(n)  : number of parameters storred in pesopts(n) for nth surface
00042 C-----------------------------------------------------------------------
00043       integer maxhpar,maxhop,maxpes
00044       parameter (maxhpar=5)
00045       parameter (maxhop=1000)
00046       parameter (maxpes=20)
00047 
00048       integer hopfile(maxhop),hopdim,hopipar(maxhpar,maxhop),
00049      +        hopilab(maxhop),npesopt,nhoppar,zpesopts(maxhpar,maxpes),
00050      +        nopts(maxpes)
00051       real*8 hoprpar(maxhpar,maxhop)
00052       real*8 hoppar(maxhpar,maxhop)
00053       character*(c2) hoplab(maxhop)
00054       character*(c5) pesopts(maxpes)
00055 
00056       common /ihoplab/ hopfile,nhoppar,hopdim,hopilab,hopipar,
00057      +        npesopt,zpesopts,nopts
00058       common /ahoplab/ hoplab,pesopts
00059       common /rhoplab/ hoprpar,hoppar
00060 
00061 C-----------------------------------------------------------------------
00062 C parameters used to cut high/low values of correlated PES surface
00063 C-----------------------------------------------------------------------
00064       logical lcutpes
00065       real*8  pesmin,pesmax
00066 
00067       common /lcutpescb/ lcutpes
00068       common /rcutpes/ pesmin,pesmax
00069 
00070 C-----------------------------------------------------------------------
00071 C properties of the PES surface
00072 C
00073 C iqconst(f) : if 1, and dof is not in specified system, coordinate
00074 C              is set to value in rqconst(f)
00075 C              if 0, and dof is not in specified system, coordinate
00076 C              is set to 0.0d0
00077 C              if dof is in specified system, this flag is ignored.
00078 C-----------------------------------------------------------------------
00079       integer iqconst(maxdim)
00080       real*8 vmin,vmax,rqconst(maxdim)
00081 
00082       common /ipesprop/ iqconst
00083       common /rpesprop/ vmin,vmax,rqconst
00084 
00085 C-----------------------------------------------------------------------
00086 C arrays storing information for multi-D operators
00087 C
00088 C mulddim: no. of multi-D sets of coordinates
00089 C
00090 C-----------------------------------------------------------------------
00091       integer mulddim,mulddof(maxdim,maxmuld),muldsize(maxmuld),
00092      +        nmulddof(maxmuld) 
00093 
00094       common /mulddef/ mulddim,mulddof,muldsize,nmulddof
00095 
00096 C-----------------------------------------------------------------------
00097 C PARAMETERS NEEDED FOR HAMILTONIAN
00098 C
00099 C hopsdim   : length of array containing hops
00100 C  lcap   : calculation employing CAPs
00101 C  lcdvr  : any multidimensional Hamiltonian terms use the CDVR method
00102 C  ltdvr  : any multidimensional Hamiltonian terms use the TDVR method
00103 C  lanalpes : an analytic PES will be generated (e.g. for CDVR)
00104 C-----------------------------------------------------------------------
00105       integer      hopsdim,ktot
00106       logical      lcap,lcdvr,ltdvr,lanalpes
00107 
00108       common /iopinitg/ hopsdim,ktot
00109       common /lopinitg/ lcap,lcdvr,ltdvr,lanalpes
00110 
00111 C-----------------------------------------------------------------------
00112 C SOME MORE PARAMETERS NEEDED FOR HAMILTONIAN
00113 C
00114 C kzahl     : number of correlated Hamiltonian expansion coefficients
00115 C koeff(k)  : expansion coefficients of correlated Hamiltonian
00116 C ki(k),kf(k): defines states for Hamiltonian term <kf|H|ki>
00117 C complete(m) : if true, spf basis is "complete" and (1-P)H phi =0
00118 C diag(m,k)   : array of unitary spf hamiltonian matrices
00119 C hsym(m,k)   : array of operator symmetries
00120 C hlsym(m,k)  : array of hloch symmetries
00121 C diagh(m)    : auxiliary diag array
00122 C kinop(f,k)  : logical set to true if a correlated Hamiltonian term is
00123 C               a kinetic (i.e. non-diagonal) operator
00124 C laddmode(m,nh)  : logical set to true if the mode m is to be included
00125 C                   into the operator nh. (See keyword 'addmode').
00126 C khzahl(m,s)  : number of uncorrelated coefficients for dimension m
00127 C                and state s
00128 C hamlab(nham) : string with name of nham-th Hamiltonian.
00129 C hamilton(f,k) : integer with no. of kth Hamiltonian term for dof f.
00130 C zhun(m,s) : pointer to start of uncorrelated terms in hamilton array
00131 C ldissop: indicates if dissipative operators are involved
00132 C ldissin: indicates if input wishes dissipative treatment
00133 C ldproj:  indicates if the equations of motion of the parameters
00134 C          shall be modified
00135 C-----------------------------------------------------------------------
00136       integer maxham
00137       parameter (maxham=10)
00138 
00139       integer kzahl(maxham),nmulpot(maxham),khtot(maxham)
00140       integer ki(maxkoe),kf(maxkoe)
00141       complex*16 koeff(maxkoe)
00142       logical complete(maxdim),diag(maxdim,maxkoe),diagh(maxdim),
00143      +        kinop(maxdim,maxkoe),laddmode(maxdim,maxham),
00144      +        ldissop,ldissin,ldproj
00145 
00146       integer khzahl(maxdim,maxsta,maxham),
00147      +        zhun(maxdim,maxsta,maxham),hamilton(maxdim,maxkoe),
00148      +        htmtype(maxhtm),htmdim,zham(maxham),hamdim,
00149      +        hamnum(maxkoe),hsym(maxdim,maxkoe),hlsym(maxdim,maxkoe)
00150       character*(c2) hamlab(maxham)
00151 
00152       common /iop/ kzahl,khzahl,hamilton,htmtype,zhun,khtot,
00153      +             nmulpot,ki,kf,htmdim,zham,hamdim,hamnum,
00154      +             hsym,hlsym
00155       common /cop/ koeff
00156       common /lop/ complete,diag,diagh,kinop,laddmode,ldissop,
00157      +             ldissin,ldproj
00158       common /aop/ hamlab
00159 
00160 C-----------------------------------------------------------------------
00161 C flag to turn off use of diag flag and extraction of huncorr terms.
00162 C-----------------------------------------------------------------------
00163        logical nodiag(maxham)
00164 
00165        common /hamflags/ nodiag
00166 
00167 C-----------------------------------------------------------------------
00168 C logical variables for FT in potfit
00169 C-----------------------------------------------------------------------
00170        logical lft,lftsym
00171  
00172        common/plftt/ lft,lftsym
00173 
00174 C-----------------------------------------------------------------------
00175 C
00176 C Flags for operator action
00177 C
00178 C kfirst, kact, ktwin
00179 C
00180 C ktwin points to the twin operator in a dissipative part. 
00181 C kact: 1: for wave-functions
00182 C       2: pure-left
00183 C       3: pure-right
00184 C       4: left-right   
00185 C
00186 C-----------------------------------------------------------------------
00187       integer   kfirst(maxdim,maxkoe),kact(maxkoe),ktwin(maxkoe)
00188 
00189       common /iop1/ kfirst,kact,ktwin
00190 
00191 C-----------------------------------------------------------------------
00192 C Variables needed for autocap option
00193 
00194 C countpsi : number of output of psi in psi file
00195 C autocap(k) : if > 0, k the term includes an autocap on dof f=autocap(k).
00196 C              The cap is then activated when it is populated.
00197 C indicap(f) : number of grid point where the CAP starts
00198 C gpopcap(f) : grid population at the point where the CAP starts
00199 C-----------------------------------------------------------------------
00200       integer countpsi,indicap(maxdim),autocap(maxkoe)
00201       real*8  gpopcap(maxdim)
00202 
00203       common /iautcap/ countpsi,indicap,autocap
00204       common /rautcap/ gpopcap
00205 
00206 C-----------------------------------------------------------------------
00207 C Information about natpot terms:
00208 C
00209 C modc    - the contracted mode of the natpots
00210 C nterm   - the number of the first natpot term in the correlated terms
00211 C           of hamiltonian
00212 C natcdof - the dof for which natpot terms are pre-multiplied (in "fast"
00213 C           algorithm)
00214 C-----------------------------------------------------------------------
00215       integer vpdim(maxdim),pdim(maxdim),npdim(maxdim),modc,nterm,
00216      +        natcdof
00217 
00218       common /natdata/ vpdim,pdim,npdim,modc,nterm,natcdof
00219 
00220 C-----------------------------------------------------------------------
00221 C Variables for fourier transformation of some dofs in potfit program
00222 C
00223 C pdofft  : dof, which should be fourier transformed
00224 C npdofft : number of grid points used in fourier transformation
00225 C----------------------------------------------------------------------- 
00226       integer pdofft,npdofft
00227 
00228       common /pft/ pdofft,npdofft
00229 
00230 C-----------------------------------------------------------------------
00231 C SOME MORE PARAMETERS NEEDED FOR EXPECTATION VALUES
00232 C
00233 C nexpect     : number of operators to derive the expectation-value
00234 C expectlab() : labels for the expectation operators
00235 C-----------------------------------------------------------------------
00236       integer nexpect
00237       complex*16 expvalue(maxham)
00238       character*(c2) expectlab(maxham)
00239 
00240       common /lexpectation/ expectlab
00241       common /iexpectation/ nexpect
00242       common /cexpectation/ expvalue
00243 
00244 
00245