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OpenMCTDHB v2.3
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OpenMCTDHB v2.3
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00001 C*********************************************************************** 00002 C 00003 C MCTDH include file GLOBAL 00004 C 00005 C MCTDH include file defining various parameters and variables 00006 C global to the program. 00007 C 00008 C V6.0 MB 00009 C 00010 C*********************************************************************** 00011 00012 C----------------------------------------------------------------------- 00013 C PARAMETERS FOR CHARACTER STRING LENGTHS 00014 C 00015 C c1, c2, c3, c4, c5: various lengths 00016 C DO NOT CHANGE c3. Must match keyword length in rdinpf library routine 00017 C----------------------------------------------------------------------- 00018 integer c1, c2, c3, c4, c5 00019 00020 parameter (c1=16) 00021 parameter (c2=32) 00022 parameter (c3=60) 00023 parameter (c4=80) 00024 parameter (c5=160) 00025 00026 C----------------------------------------------------------------------- 00027 C progver: code version number, defines output formats etc. 00028 C tiny is added to all these numbers to ensure that version number is 00029 C .ge. to that desired! 00030 C Tiny is also used as a tolerance when real or complex numbers are 00031 C compared. 00032 C filever(i): file version number for file on channel i. 00033 C Defines output formats etc. 00034 C NB: filever must be dimensioned larger than largest channel no. used. 00035 C----------------------------------------------------------------------- 00036 real*8 tiny 00037 parameter (tiny=1.0d-8) 00038 real*8 progver,filever(100) 00039 common /version/ progver,filever 00040 00041 C----------------------------------------------------------------------- 00042 C COMMON FOR INPUT / OUTPUT CHANNELS 00043 C initial channels are specified in main program, then transferred by 00044 C this common block to allow modifications to be made in the program 00045 C e.g. the output file is on channel 6 if printed to the screen, or 00046 C channel 13 if written to file 00047 C 00048 C iin: .inp file 00049 C ilog: log file 00050 C iolog: op.log file 00051 C irst: restart file 00052 C itim: timing file 00053 C ioper: operator file 00054 C idvr: dvr file 00055 C iout: output file 00056 C ichk: check file 00057 C irho: gridpop file 00058 C ipden: pdensity file (one particle density) 00059 C ictr: ctrace file 00060 C icroco: cross file (cross-correlation function) 00061 C iaut: auto file 00062 C iaute: autoe file 00063 C iaut1: auto1 file (contains c_1 = <psi(0)| H |psi(t)>) 00064 C iaut2: auto2 file (contains c_2 = <psi(0)|H^2|psi(t)>) 00065 C istp: intstep file 00066 C istop: stop file 00067 C iupd: update file 00068 C ispeed: speed file 00069 C irlx: rlx_info file 00070 C idat: daten file 00071 C iop: operator text file 00072 C ipar: Hamiltonian parameter file 00073 C itmp: scratch file used in building of operator 00074 C iadwkb: diabatically corrected initial energy distribution 00075 C inpot : 'natpot' file 00076 C ippsi : 'ppsi' file 00077 C iit : 'iteration' file 00078 C ipw : 'prodwei' file 00079 C igit : 'pgitter' file 00080 C icr1: seems to be unused 00081 C iwtt: <Psi(t)|W_gamma|Psi(t)> data 00082 C iflx: reactive flux data 00083 C iexpect: file of expectation values 00084 C iexim: implicit psi file data 00085 C irp: reaction probabilities 00086 C ipsi1: second psi file 00087 C iaus: general output file used in analyse programs 00088 C ieigval: file of eigenvalues and intensities 00089 C ilancz: file of Lanczos vectors 00090 C ieigvec: file of eigenvectors of tridiagonal Lanczos matrix 00091 C ivpot : 'vpot' file 00092 C iveig : veigen file 00093 C iorb : orben file, orbital energies 00094 00095 C----------------------------------------------------------------------- 00096 integer iin,ilog,irst,itim,ioper,idvr 00097 integer iout,ipsi,ichk,irho,iaut,iaute,istp,istop, 00098 + iupd,ispeed,irlx,iaut1,iaut2,ictr,ipden 00099 integer idat,iop,ipar,itmp,iadwkb,iolog 00100 integer inpot,iit,ipw,ippsi,igit,iaus 00101 integer icr1,iwtt,iflx,iexpect,iexim,irp,ipsi1,ieigval,ilancz 00102 integer ieigvec,ivpot,iveig,iorb,icroco 00103 00104 common /channels/ iin,ilog,iolog,irst,itim,ioper,idvr, 00105 + ipsi,ichk,iout,irho,iaut,iaute,istp, 00106 + istop,iupd,ispeed,irlx,iaut1,iaut2,ictr, 00107 + ipden,idat,iop,ipar,itmp,iadwkb, 00108 + inpot,iit,ipw,ippsi,igit,iaus, 00109 + icr1,iwtt,iflx,iexpect,iexim,irp,ipsi1, 00110 + ieigval,ilancz,ieigvec,ivpot,iveig,iorb,icroco 00111 00112 00113 C----------------------------------------------------------------------- 00114 C CHARACTER STRINGS TO PASS MESSAGES TO ERROR ROUTINE 00115 C----------------------------------------------------------------------- 00116 character*(c5) routine, message, inptit 00117 00118 common /errorhandling/ routine, message, inptit 00119 00120 00121 C----------------------------------------------------------------------- 00122 C chkerr: array used for checking system definition 00123 C 00124 C chkerr(1) : Error reading file 00125 C chkerr(2) : Dofs differ from system 00126 C chkerr(3) : DVR bases differ from system 00127 C chkerr(4) : Mode combinations differ from system 00128 C chkerr(5) : Electronic basis type differs from system 00129 C chkerr(6) : Spf basis differs from system 00130 C chkerr(7) : Dofs not subset of system dofs 00131 C chkerr(8) : ? not for this system 00132 C chkerr(9) : Psi type differs from system 00133 C chkerr(10) : Density matrix type differs from system 00134 C 00135 C----------------------------------------------------------------------- 00136 integer nerr 00137 parameter (nerr=15) 00138 00139 integer chkerr(nerr) 00140 00141 common /rwerror/ chkerr 00142 00143 00144 C----------------------------------------------------------------------- 00145 C DIRECTORY DEFINITION FOR INPUT/OUTPUT FILES 00146 C 00147 C name : name of directory in which the output files are stored 00148 C inputfile : path of the inputfile (~.inp) 00149 C options : string containing the list of options 00150 C laenge : length of string name 00151 C inplaenge : length of string inputfile 00152 C optlaenge : length of string options 00153 C rname : directory from which to take restart file 00154 C rlaenge : length of string rname 00155 C oname : directory from which to take operator file 00156 C olaenge : length of string oname 00157 C dname : directory from which to take dvr file 00158 C dlaenge : length of string dname 00159 C vname : name of a vpot file to read 00160 C vlength : length of string vname 00161 C operfile : path and name of oper file 00162 C opflaenge : length of string operfile 00163 C crossname : directory from which to take restart file used for 00164 C calculating the cross-correlation-function 00165 C crosslng : length of string crossname 00166 C----------------------------------------------------------------------- 00167 character*(c5) name,inputfile,rname,dname,oname,vname,operfile 00168 character*(c5) options,runtitle,crossname 00169 integer laenge,inplaenge,optlaenge,rlaenge,dlaenge, 00170 + olaenge,vlength,opflaenge,crosslng 00171 00172 common /names/ name,inputfile,options,runtitle,rname,dname,oname, 00173 + vname,operfile,crossname 00174 common /lengths/ laenge,inplaenge,optlaenge,rlaenge,dlaenge, 00175 + olaenge,vlength,opflaenge,crosslng 00176 00177 C----------------------------------------------------------------------- 00178 C PARAMETERS FOR CALCULATIONS 00179 C 00180 C pi : pi is defined by 4d0*atan(1d0) in subroutine default. 00181 C fs : time conversion from a.u. to fs (x[a.u.] = fs*x[fs]). 00182 C ev : energy conversion from a.u. to ev (x[a.u.] = x[eV]/ev). 00183 C Note: If a.u. are output, fs=ev=1 00184 C one: the variable 1 00185 C oner: the variable 1.0d0 00186 C True,False: the logicals .true. and .false., respectively 00187 C----------------------------------------------------------------------- 00188 integer one,zeroi,onei,twoi,threei,fouri,fivei,sixi,seveni 00189 + ,eighti,ninei,teni 00190 logical true, false 00191 00192 real*8 oner 00193 parameter (oner = 1.0d0) 00194 parameter (one=1,zeroi=0,onei=1,twoi=2,threei=3,fouri=4 00195 + ,fivei=5,sixi=6,seveni=7,eighti=8,ninei=9,teni=10) 00196 parameter (true = .true., false = .false.) 00197 00198 real*8 pi, fs, ev 00199 common /constants/ pi, fs, ev 00200 00201 C----------------------------------------------------------------------- 00202 C PARAMETERS read from input 00203 C 00204 C npar : number of parameters read 00205 C apar(n) : string with name of nth parameter 00206 C rpar(n) : (real) value of nth parameter 00207 C----------------------------------------------------------------------- 00208 integer maxpar 00209 parameter (maxpar=350) 00210 00211 integer npar 00212 real*8 rpar(maxpar) 00213 character*(c1) apar(maxpar) 00214 00215 common /iparam/ npar 00216 common /rparam/ rpar 00217 common /aparam/ apar 00218 00219 C----------------------------------------------------------------------- 00220 C POINTERS for the start positions of 00221 C the arrays stored in the memory arrays mc, mr, ms, mi and ml. 00222 C 00223 C see zeiger routines for definitions 00224 C 00225 C----------------------------------------------------------------------- 00226 00227 C !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 00228 C !! If you add any further constant, change the mccount,..,mfcount !! 00229 C !! values in subroutine checkmemprop !! !! 00230 C !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 00231 00232 integer mcdim,mchpsi,mchunpsi,mcintpsi,mchin,mcrueck,mcexphin, 00233 + mcexprueck, 00234 + mchteil,mchloch,mcdicht1,mcdicht2,mcdicht4,mcdicht4o, 00235 + mchnatur,mcwmat,mcipbt,mcipft, 00236 + mcworkc,mccdvr2,mccdvr4,mcmfsum,mcoldpsi, 00237 + mcpredpsi,mcautopsi,mcautodtpsi,mchc,mcspf1d,mcphi, 00238 + mcpsiref,mcccdover 00239 integer mrdim,mrdicht3,mrort,mrdvrmat,mrtrafo,mrfftp, 00240 + mrworkr,mrgpop1,mrgpop2,mrcdvr3,mrhunew,mrhunev, 00241 + mrdicht3o,mrkinsph,mrhops,mrhr,mreigval,mreigerr, 00242 + mreigint 00243 integer midim,miworki,mijsph,mimsph,mifftfak,mihi,mijindx, 00244 + miccjindx 00245 integer mldim,mlworkl,mlhl 00246 integer msdim,msworks 00247 integer mfdim,mfworkf 00248 00249 common /mcpoint/ mcdim,mchpsi,mchunpsi,mcintpsi,mchin,mcrueck, 00250 + mchteil,mchloch,mcdicht1,mcdicht2,mcdicht4,mchnatur, 00251 + mcdicht4o,mcwmat,mcipbt,mcipft,mcworkc, 00252 + mccdvr2,mccdvr4,mcmfsum,mcoldpsi,mcpredpsi,mcautopsi, 00253 + mcautodtpsi,mchc,mcspf1d,mcphi,mcexphin,mcexprueck, 00254 + mcpsiref,mcccdover 00255 00256 common /mrpoint/ mrdim,mrdicht3,mrworkr,mrort,mrdvrmat, 00257 + mrtrafo,mrfftp,mrdicht3o,mrgpop1,mrgpop2,mrcdvr3, 00258 + mrhunew,mrhunev,mrkinsph,mrhops,mrhr,mreigval,mreigerr, 00259 + mreigint 00260 00261 common /mipoint/ midim,miworki,mijsph,mimsph,mifftfak,mihi, 00262 + mijindx,miccjindx 00263 00264 common /mlpoint/ mldim,mlworkl,mlhl 00265 00266 common /mspoint/ msdim,msworks 00267 00268 common /mfpoint/ mfdim,mfworkf 00269 00270 C----------------------------------------------------------------------- 00271 C WORK ARRAY SIZES 00272 C 00273 C workcdim : Length of the complex*16 scratch array 00274 C workrdim : Size of real*8 scratch array 00275 C workldim : Size of logical scratch array 00276 C workidim : Size of integer scratch array 00277 C worksdim : Size of complex*8 scratch array 00278 C workfdim : Size of real*4 scratch array 00279 C----------------------------------------------------------------------- 00280 integer workcdim,workrdim,workldim,workidim,worksdim,workfdim 00281 00282 common /arraydim/ workcdim,workrdim,workldim,workidim, 00283 + worksdim,workfdim 00284 00285 C----------------------------------------------------------------------- 00286 C FLAG FOR WAVEFUNCTION / DENSITY MATRIX MODE 00287 C 00288 C dentype: 0 wavefunction 00289 C 1 density matrix type I 00290 C 2 density matrix type II 00291 C----------------------------------------------------------------------- 00292 integer dentype 00293 00294 common /method/ dentype 00295 00296 C----------------------------------------------------------------------- 00297 C LOGICALS TO CONTROL INPUT / OUTPUT OPTIONS 00298 C 00299 C If set to .true., 00300 C neu : calculation is a new run 00301 C cont : calculation is a continuation run 00302 C restart : calculation is a restart run 00303 C test : runs up to propagation to test memory etc. 00304 C test0 : short test-run (via option -s) 00305 C lovwr : files in directory are overwritten if neu 00306 C logisopen: the log file is open 00307 C lwarn : is set to 'true' in subroutine 'warnmsg' 00308 C liopt : is set to 'true' when input is read from name/input. 00309 C ltime : controls timing output 00310 C lnormstop: if true, the keyword 'normstop' in run-section is used 00311 C lfast : if true, the fast algorithm for H(npot)*A is used 00312 C----------------------------------------------------------------------- 00313 logical neu,cont,restart,test,lovwr,lwarn,lnpot,ltime 00314 logical test0,logisopen,liopt,lfast 00315 character*8 sstop,scpu 00316 real*8 nrmstop 00317 logical lnormstop, lstop 00318 00319 common /blstop/ lnormstop, lstop 00320 common /stopnorm/ nrmstop 00321 common /stopstring/ sstop,scpu 00322 common /strtopt/ neu,cont,restart,test,lovwr,lnpot,test0,lfast 00323 common /ioopt/ logisopen,ltime,lwarn,liopt 00324 00325 C----------------------------------------------------------------------- 00326 C 00327 C FLAGS TO SPECIFY THE RUN-TYPE AND RW-FILE GENERATION 00328 C 00329 C If set to .true., 00330 C lrundvr : A DVR file will be generated 00331 C lrunoper : An OPER file will be generated 00332 C lruninwf : A RESTART file will be generated 00333 C lrunpes : A PES file will be generated 00334 C lrunprop : A propagation will be made 00335 C lrundiag : if true, the Hamiltonian is diagonalised using Lanczos 00336 C lrddvr : A DVR file will be read 00337 C lrdoper : An OPER file will be read 00338 C lrdinwf : A RESTART file will be read 00339 C ldeldvr : DVR file is deleted after use 00340 C ldelop : OPER file is deleted after use 00341 C lexact : numerically exact calculation 00342 C----------------------------------------------------------------------- 00343 logical lrundvr,lrunoper,lruninwf,lrunprop,lrddvr,lrdoper, 00344 + lrdinwf,lrunpes,lrundiag,lexact,ldelop,ldeldvr 00345 00346 common /runopts/ lrundvr,lrunoper,lruninwf,lrunprop,lrddvr, 00347 + lrdoper,lrdinwf,lexact,lrundiag,lrunpes, 00348 + ldelop,ldeldvr 00349 00350 C----------------------------------------------------------------------- 00351 C ACCURACY VARIABLES 00352 C 00353 C macheps: machine precision, i. e. smallest positive number for which 00354 C 1.0+macheps > 1.0 (macheps=2.2d-16) 00355 C----------------------------------------------------------------------- 00356 real*8 macheps 00357 common /macheps/ macheps 00358 00359 C----------------------------------------------------------------------- 00360 C VARIABLES USED TO READ INPUT FILE 00361 C (defined here so that same size arrays are used in different routines) 00362 C----------------------------------------------------------------------- 00363 integer maxkey 00364 parameter (maxkey=30) 00365 00366 character*(c3) keyword(maxkey),keyorig(maxkey) 00367 integer lc(maxkey) 00368 00369 common /akey/ keyword,keyorig 00370 common /ikey/ lc 00371 00372 00373 C----------------------------------------------------------------------- 00374 C array needed to specify which parts of read-write files are to be read 00375 C----------------------------------------------------------------------- 00376 integer nrwdata 00377 parameter (nrwdata=15) 00378 00379 logical dvrdata(nrwdata) 00380 00381 common /rwlogicals/ dvrdata 00382 00383 00384 C----------------------------------------------------------------------- 00385 C integers for outputcontrol of pdensity: 00386 C npd1...npd4 -- if set -- specify the modes for which the pdensity is 00387 C written. 00388 C----------------------------------------------------------------------- 00389 integer npd1,npd2,npd3,npd4 00390 common /npd/ npd1,npd2,npd3,npd4 00391 00392 00393 00394 00395 00396 00397 00398 00399 00400 00401
1.7.3
