------------------------------------------------------------------------
MCTDH84, svn-version 797, Thu, 14 Apr  2016  (dieter)  #################

1) Some example input and operator files added.
2) Aditional warning message added to adiabwkb.F
3) Some minor updates of documentation.
4) This is the internet version 8.4.12 !

Changed files (A=added, D=deleted; M=modified):
A       inputs/c2h4.gs.inp
A       inputs/h3o2.inp
A       operators/d2ho2.op
A       operators/d3o2.op
A       operators/h2do2.op
A       operators/h3o2.op
M       bin/mchangelog
M       doc/guide/include/install.tex
M       doc/guide/include/svn.tex
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       inputs/benz2.2_BDE.inp
M       inputs/c2h4.blk.rel.inp
M       install/mctdhrc
M       operators/sgqc.op
M       source/analyse/flxutils.F
M       source/geninwf/adiabwkb.F
M       source/include/griddat.inc
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 794, Mon, 14 Mar  2016  (dieter)  #################

1) Bug fixed in subroutine sortktms on heinsort.F . This bug occurred
   only for LMR operators under certain conditions. Bug found and
   fixed by Falk Richter.
2) Bug fixed in analysis program rdgpop. A check on too small
   parameter values was missing.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/rdgpop.F
M       source/genoper/heinsort.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 792, Fri, 19 Feb  2016  (dieter)  #################

1) Check on npesopt.le.maxpes in operinfo (rdoper.F) implemented.
   (Possible problem noted by MS)
2) Better error message for sin-DVR with spin option implemented.
3) input_docu corrected (spin).
4) sgqc files (Standard Generic Quantum Computer) added.

Changed files (A=added, D=deleted; M=modified):
A       bin/gen_sgqc.plx
A       inputs/sgqc.inp
A       operators/sgqc.op
M       bin/phelp
M       doc/mctdh/input_docu.html
M       source/gendvr/einpbas.F
M       source/gendvr/init.F
M       source/include/versions.inc
M       source/mctdh/rdoper.F

------------------------------------------------------------------------
MCTDH84, svn-version 780, Fri, 29 Jan  2016  (dieter)  #################

1) Version number increase to 8.4.12
2) Documentation updated
3) install_mctdh now sets links to compile.cnf and platform.cnf
   rather than copying the files.

Changed files (A=added, D=deleted; M=modified):
M       doc/guide/guide.tex
M       doc/index.html
M       doc/mctdh/gen_docu.html
M       doc/mctdh/ham_docu.html
M       doc/mctdh/problems.html
M       install/Makefile
M       install/compile.cnf_le
M       install/compile.cnf_lenp
M       install/install_mctdh
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 777, Tue, 19 Jan  2016  (dieter)  #################

1) Improved error messages (detection of integer overflow)
   in allocation routines.
2) compile scripts updated to work with GCC 5.* (Thanks to Frank)

Changed files (A=added, D=deleted; M=modified):
M       install/compile.cnf_be
M       install/compile.cnf_benp
M       install/compile.cnf_le
M       install/compile.cnf_lenp
M       source/analyse/af_alloc.c
M       source/gendvr/fd_alloc.c
M       source/geninwf/fi_alloc.c
M       source/genoper/fo_alloc.c
M       source/include/versions.inc
M       source/potfit/fpot_alloc.c
M       source/potfit/fproj_alloc.c
M       source/propwf/fp_alloc.c

------------------------------------------------------------------------
MCTDH84, svn-version 774, Wed, 02 Dec  2015  (dieter)  #################

1) Handling of name of pesfile updated in potfit and mcpotfit.
   Variables lpesfilepath and pesfilepath removed.
2) Computation of buffer-size in potfit updated.
3) Detection of integer overflow implemented in allocation
   routines callpfit (fpot_alloc.c) and callprop (fp_alloc.c).

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/analyse/mmemtest.c
M       source/include/global.inc
M       source/include/pglobal.inc
M       source/include/versions.inc
M       source/potfit/fpot_alloc.c
M       source/potfit/fproj_alloc.c
M       source/potfit/getpes.F
M       source/potfit/mcpeinoper.f90
M       source/potfit/mcpeinrun.F90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpfmemhops.F90
M       source/potfit/pdefault.F
M       source/potfit/peinoper.F
M       source/potfit/potfit.F
M       source/potfit/runmcpfit.F90
M       source/potfit/spenergy.F
M       source/potfit/zeigpfit.F
M       source/propwf/fp_alloc.c
M       source/propwf/mpiprop.F


------------------------------------------------------------------------
MCTDH84, svn-version 773, Fri, 27 Nov  2015  (dieter)  #################

1) eininwf.F fixed. It did not detect if there was an unknown keyword as
   argument for correction.
2) Bug in potfit.F fixed. Using a pes-file as surface did not work.

Changed files (A=added, D=deleted; M=modified):
M       source/geninwf/eininwf.F
M       source/include/versions.inc
M       source/potfit/potfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 771, Wed, 25 Nov  2015  (dieter)  #################

1) MPI-broadcats of hloch updated to avoid integer overflow. (Markus)
2) showsys can now plot the densities of split restart files, rstxxx,
   even in the original name-directory (with packets DOF).
3) Logic of adding vectors in block-relaxation (brdav, mpibrdav) is
   changed. Low lying states are now preferred when substituting
   converged ones.
4) Minor corrections in rdnatpot and dengen.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/dengen.F
M       source/analyse/rdnatpot.F
M       source/analyse/showsys.F
M       source/include/mpi.inc
M       source/include/versions.inc
M       source/lib/ode/brdavlib.f
M       source/propwf/mfields.F
M       source/propwf/mpibrdav.F
M       source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 769, Fri, 23 Oct  2015  (dieter)  #################

1) eininwf.F : One may give more than one operate statement
2) sumspec.F : works now also with 2 or 3 columns
3) jinpol.F  : An extra file for energies may be given, (option -ef)
4) plenerd   : -d and -e options did not work correctly, fixed.

Changed files (A=added, D=deleted; M=modified):
A       inputs/bain.inp
A       operators/bain.op
M       bin/plenerd
M       doc/mctdh/input_docu.html
M       inputs/dh2.inp
M       operators/h3j0.op
M       source/analyse/jinpol.F
M       source/analyse/sumspec.F
M       source/geninwf/adiabwkb.F
M       source/geninwf/eininwf.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 752, Wed, 09 Sep  2015  (dieter)  #################

1) adproj.F fixed. The -i option did not work, it is now renamed to -o.
2) Documentation for adproj updated. "What is new" updated.
3) install/platform.cnf.* updated. Can now work with gfortran 5.*
4) New operators on butatriene.op, test27.inp adjusted to new DOF names.
5) This is the internet version 8.4.11

Changed files (A=added, D=deleted; M=modified):
M       bin/mcleanb
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       doc/mctdh/changes_docu.html
M       elk_inputs/test27.inp
M       install/platform.cnf.def
M       install/platform.cnf.hd
M       operators/butatriene.op
M       source/analyse/adpop.F
M       source/analyse/adproj.F
M       source/include/versions.inc
M       source/potfit/directutil.F
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 746, Tue, 21 Jul  2015  (markuss)  ################

1) Minor bugfixes in MC-Potfit.
2) Accidentally checked in a non-template userpot.f90 last time.
3) mreport has a new option '-c'.
4) Updated phelp for MC-Potfit.
5) Minor bugfixes in cluster expansion analysis
6) Updated dependencies in Makefile.

Changed files (A=added, D=deleted; M=modified):
M       bin/mreport
M       bin/phelp
M       bin/python/clusters/clusterana_job.py
M       install/Makefile
M       source/include/versions.inc
M       source/potfit/conjgrad.F90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpfmath.f90
M       source/potfit/mctools.f90
M       source/potfit/pftools.F90
M       source/potfit/runmcpfit.F90
M       source/potfit/userpot.f90

------------------------------------------------------------------------
MCTDH84, svn-version 745, Wed, 15 Jul  2015  (markuss)  ################

1) MC-Potfit can now re-fit a PES file and substract
   a PES file from a potential routine.
2) Updated documentation accordingly.
3) Some more logging and minor bug fixes in MC-Potfit.
4) Polished mreport.

Changed files (A=added, D=deleted; M=modified):
A       source/potfit/mcpeinoper.f90
A       source/potfit/mcpfmemhops.F90
M       bin/mreport
M       doc/potfit/mcpf_docu.html
M       install/Makefile
M       source/include/versions.inc
M       source/potfit/dvrtype.F90
M       source/potfit/mcdensities.F90
M       source/potfit/mcoverlap.F90
M       source/potfit/mcpeingabe.f90
M       source/potfit/mcpeinrun.F90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpotfit.F
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/pftools.F90
M       source/potfit/runmcpfit.F90
M       source/potfit/userpot.f90

------------------------------------------------------------------------
MCTDH84, svn-version 740, Thu, 02 Jul  2015  (dieter)  #################

1) source/mctdh/rdnatpot.F renamed to source/mctdh/npotinfo.F
2) Small correction in help-text and docu of rdnatpot

Changed files (A=added, D=deleted; M=modified):
A       source/mctdh/npotinfo.F
D       source/mctdh/rdnatpot.F
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       source/analyse/rdnatpot.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 737, Thu, 02 Jul  2015  (dieter)  #################

1) New routine "rdnatpot84" which reads the head of a natpot file and
   prints the information to "rdnatpot.log".
2) mreport polished (done by Markus).
3) Documentation updated.

Changed files (A=added, D=deleted; M=modified):
A       source/analyse/rdnatpot.F
M       bin/mreport
M       doc/analyse/analyse_docu.html
M       doc/mctdh/changes_docu.html
M       doc/potfit/projection.html
M       install/Makefile
M       source/analyse/sumspec.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 722, Fri, 12 Jun  2015  (dieter)  #################

1) The option -D writes the output to an external directory when
   running showd1d, showsys, or showpot. This is useful if one
   has no right to write to the name directory. For this implementation
   it was necessary to modify the include files aglobal.inc and
   pglobal.inc, as well as to change in potfit-routines the variable
   names mrweight and mrweighti to mrwght and mrwghti.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       source/analyse/adefault.F
M       source/analyse/autospec.F
M       source/analyse/chnpot.F
M       source/analyse/plotutils.F
M       source/analyse/showd1d.F
M       source/analyse/showpot.F
M       source/analyse/showsys.F
M       source/include/aglobal.inc
M       source/include/pglobal.inc
M       source/include/showpot.inc
M       source/include/versions.inc
M       source/potfit/direct.F
M       source/potfit/mcpeingabe.f90
M       source/potfit/mcpeingutil.f90
M       source/potfit/peingabe.F
M       source/potfit/peingutil.F
M       source/potfit/projeingabe.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 717, Tue, 12 May  2015  (markuss)  ################

1) Changed mreport so that it uses 'head' and 'tail' to
   skip lines in the middle of large files.

Changed files (A=added, D=deleted; M=modified):
M       bin/mreport
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 716, Thu, 07 May  2015  (markuss)  ################

1) Fix bug in mreport (wrong message was printed)

Changed files (A=added, D=deleted; M=modified):
M       bin/mreport
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 715, Thu, 07 May  2015  (markuss)  ################

1) mreport now chops too long files and creates a temporary directory
2) Updated Hamiltonian documentation

Changed files (A=added, D=deleted; M=modified):
M       bin/mreport
M       doc/mctdh/ham_docu.html
M       source/include/versions.inc
M       source/potfit/mctools.f90

------------------------------------------------------------------------
MCTDH84, svn-version 712, Fri, 24 Apr  2015  (markuss)  ################

1) Some error handling if 'operate' (init-wf) results in
   a zero wavefunction.
2) Small changes in mreport.

Changed files (A=added, D=deleted; M=modified):
M       bin/mreport
M       source/geninwf/opwf.F
M       source/include/versions.inc
M       source/propwf/density.F

------------------------------------------------------------------------
MCTDH84, svn-version 711, Wed, 22 Apr  2015  (markuss)  ################

1) Input copy for optcntrl.
2) Script mreport that collects all relevant data
   from a name directory. Intended for filing support requests.
3) mreport help in HTML documentation (in troubleshooting).

Changed files (A=added, D=deleted; M=modified):
A       bin/mreport
M       bin/python/oct/optcntrl.py
M       doc/mctdh/trouble.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 709, Thu, 16 Apr  2015  (dieter)  #################

1) Improved error mesage in heinterm.F ported from 85
2) New version number, 84.11, set in doc/index.html and guide.tex

Changed files (A=added, D=deleted; M=modified):
M       doc/guide/guide.tex
M       doc/index.html
M       source/genoper/heinterm.F
M       source/include/versions.inc
M       source/potfit/peingabe.F

------------------------------------------------------------------------
MCTDH84, svn-version 708, Tue, 14 Apr  2015  (markuss)  ################

1) MC-Potfit: bugfix in reading densities.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/potfit/mcdensities.F90

------------------------------------------------------------------------
MCTDH84, svn-version 707, Thu, 09 Apr  2015  (keyvan)  #################

trasrf.F generalized.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/opfuncs/trasrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 706, Thu, 09 Apr  2015  (markuss)  ################

1) Added option for ASCII or binary format
   when saving reduced densities in MC-Potfit.
2) Updated documentation accordingly.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/mcpf_docu.html
M       source/include/versions.inc
M       source/potfit/mcdensities.F90
M       source/potfit/mcpeinrun.F90
M       source/potfit/mcpfitparams.f90
M       source/potfit/runmcpfit.F90

------------------------------------------------------------------------
MCTDH84, svn-version 705, Wed, 08 Apr  2015  (keyvan)  #################

Bugfix: callmuld.

Changed files (A=added, D=deleted; M=modified):
M       doc/analyse/analyse_docu.html
M       source/include/versions.inc
M       source/opfuncs/callmuld.f
M       source/opfuncs/trasrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 704, Tue, 07 Apr  2015  (keyvan)  #################

Bug in callmuld fixed.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/opfuncs/callmuld.f

------------------------------------------------------------------------
MCTDH84, svn-version 703, Thu, 02 Apr  2015  (keyvan)  #################

nbref (total number of coordinates of the system) generalized.


Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/opfuncs/trasrf.F
M       source/opfuncs/trasrf.H3O2.F

------------------------------------------------------------------------
MCTDH84, svn-version 702, Thu, 02 Apr  2015  (markuss)  ################

1) Bugfix: command line buffer in genfld was too short
2) Some cosmetics in npotminmax documentation and help

Changed files (A=added, D=deleted; M=modified):
M       doc/analyse/analyse_docu.html
M       source/analyse/npmminp.F
M       source/include/versions.inc
M       source/oct/genfld.F
M       source/potfit/mcdensities.F90

------------------------------------------------------------------------
MCTDH84, svn-version 700, Mon, 30 Mar  2015  (keyvan)  #################

Bug in trasrf.F is fixed.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/opfuncs/trasrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 699, Mon, 30 Mar  2015  (keyvan)  #################

1) An example for trasrf file for the H3O2- is added, it is called
trasrf.H3O2.F

2) Bug is fixed in trasrf.F

Changed files (A=added, D=deleted; M=modified):
A       source/opfuncs/trasrf.H3O2.F
M       doc/potfit/input.html
M       install/user_surfdef
M       source/include/versions.inc
M       source/opfuncs/trasrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 697, Thu, 26 Mar  2015  (keyvan)  #################

Coordinate transformation for potential energy surfaces is added.
The PES can be given in trasrf.F

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/input.html
M       doc/potfit/input_contents.html
M       install/Makefile
M       source/include/global.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/opfuncs/callmuld.f
A       source/opfuncs/trasrf.F
M       source/potfit/peinbas.F
M       source/potfit/peingabe.F
M       source/potfit/peinrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 696, Thu, 26 Mar  2015  (keyvan)  #################


Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/input.html
M       doc/potfit/input_contents.html
M       install/Makefile
M       install/user_surfaces
M       install/user_surfdef
M       source/include/global.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/opfuncs/callmuld.f
M       source/potfit/peinbas.F
M       source/potfit/peingabe.F
M       source/potfit/peinrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 695, Wed, 25 Mar  2015  (markuss)  ################

1) Changed data type of some quantities in checkpes from
   'float' to 'numpy.float64'.
2) Minor bug fixes in mcpotfit.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/checkpes_job.py
M       bin/python/clusters/checkpes_runsec.py
M       bin/python/clusters/mmath.py
M       bin/python/clusters/parsingtools.py
M       source/include/versions.inc
M       source/potfit/mcoverlap.F90
M       source/potfit/mctools.f90

------------------------------------------------------------------------
MCTDH84, svn-version 693, Fri, 20 Mar  2015  (dieter)  #################

1) Version number increased to 8.4.11
2) Help text of autospec updated.
3) Minor beautifications.

Changed files (A=added, D=deleted; M=modified):
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       operators/butatriene.op
M       source/analyse/autospec.F
M       source/analyse/vminmax.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 691, Mon, 16 Mar  2015  (dieter)  #################

1)  maxthread increased to 64 in posthr.inc
2)  proj-h is default for relaxation (setint)
3)  pladpop: new options -S (surface on), -c (save gnuplot file), -v (verbose)
4)  plrlx: bug fix. Some options (-E,-V) did not work together with -C (CDAV)
5)  plgen: new option -T (tics out)
6)  Small addditions/corrections to analyse_docu.html and input_docu.html
7)  C4H4 inp and op files beautified
8)  Makefile: correction on dependicies
9)  adproj.F: Option -noproj is added
10) autospec84.F: Prediction of needed number of plot points updated
11) einoper.F, heinpara.F,eingabe.F : spelling of "alter..." now less strict.


Changed files (A=added, D=deleted; M=modified):
M       bin/pladpop
M       bin/plgen
M       bin/plrlx
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       doc/potfit/input.html
M       doc/potfit/mcpf_docu.html
M       inputs/C4H4.B2g.linear.inp
M       inputs/C4H4.B2g.quad.inp
M       inputs/C4H4.B2u.linear.inp
M       inputs/C4H4.B2u.quad.inp
M       install/Makefile
M       operators/C4H4.linear.op
M       operators/C4H4.quad.op
M       operators/butatriene.op
M       source/analyse/adpop.F
M       source/analyse/adproj.F
M       source/analyse/autospec.F
M       source/genoper/einoper.F
M       source/genoper/heinlab.F
M       source/genoper/heinpara.F
M       source/include/posthr.inc
M       source/include/versions.inc
M       source/mctdh/eingabe.F
M       source/propwf/einint.F

------------------------------------------------------------------------
MCTDH84, svn-version 690, Sun, 15 Mar  2015  (markuss)  ################

1) Corrected typos in compile.cnf files
2) Updated documenation of mcpotfit
3) Minor performance optimizations for on-the-fly calculation of Omega^T

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/mcpf_docu.html
M       install/compile.cnf_be
M       install/compile.cnf_le
M       source/include/versions.inc
M       source/potfit/mcoverlap.F90

------------------------------------------------------------------------
MCTDH84, svn-version 689, Sat, 14 Mar  2015  (markuss)  ################

1) MPI parallelization of mcpotfit.
2) Block conjugate gradients inversion method in mcpotfit.
3) Writing and optional read-in of density matrices for SPP
   generation in mcpotfit.
4) Some more flags in compile scripts.
5) Renamed some *.f90 files to *.F90.
6) Updated documentation.

Changed files (A=added, D=deleted; M=modified):
A       source/potfit/conjgrad.F90
A       source/potfit/dvrtype.F90
A       source/potfit/mcdensities.F90
A       source/potfit/mcoverlap.F90
A       source/potfit/mcpeinrun.F90
A       source/potfit/mcpfmath.f90
A       source/potfit/pftools.F90
A       source/potfit/runmcpfit.F90
D       source/potfit/dvrtype.f90
D       source/potfit/mcdensities.f90
D       source/potfit/mcoverlap.f90
D       source/potfit/mcpeinrun.f90
D       source/potfit/pftools.f90
D       source/potfit/runmcpfit.f90
M       doc/mctdh/input_docu.html
M       doc/potfit/mcpf_docu.html
M       install/Makefile
M       install/compile.cnf_be
M       install/compile.cnf_le
M       source/include/versions.inc
M       source/potfit/direct.F
M       source/potfit/mcpeingutil.f90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpotfit.F
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/peingutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 656, Mon, 26 Jan  2015  (dieter)  #################

1) adpop, flux: error message implemented if ML-WF
2) plotutils: lkey=.false. for overly plots.
3) log.op : better handling of strlen
4) input_docu.html : more info for "map"

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/analyse/adpop.F
M       source/analyse/flxinput.F
M       source/analyse/plotutils.F
M       source/genoper/logop.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 654, Wed, 10 Dec  2014  (dieter)  #################

1) Check on maxfac improved (heinsort.F)
2) Error message implemented for Read-InWF with exact.
3) task=301, task=302 corrected in getdavmatz, getdavmath and distributor.
4) Subr. getex (on getpsi.F) extended to reorder DOFs in exact mode.
5) maxfac increased to 500 (operdef.inc) and strlen to 12000 (logop.F)

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/psi2ex.F
M       source/analyse/rdfiles.F
M       source/geninwf/getpsi.F
M       source/geninwf/getpsiutil.F
M       source/geninwf/zeiginwf.F
M       source/genoper/heinsort.F
M       source/genoper/logop.F
M       source/include/operdef.inc
M       source/include/versions.inc
M       source/mctdh/eingabe.F
M       source/propwf/distributor.F
M       source/propwf/getdavmat.F
M       source/propwf/runprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 652, Fri, 07 Nov  2014  (dieter)  #################

1) The geniwf task asked for an absurd large amount of memory when
   a Wigner-DVR was present. Problem noted by Gernot Fuechsel.
   Bug fixed.

Changed files (A=added, D=deleted; M=modified):
M       source/geninwf/genphi.F
M       source/geninwf/zeiginwf.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 650, Wed, 05 Nov  2014  (dieter)  #################

1) showsys: Better check if there are too many WFs to plot.
2) twprop, crosspec, autospec, sumspec: Blank lines and lines that
   start with a '#' are ignored when reading cross, auto, or spectrum
   files, respectively.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/autospec.F
M       source/analyse/crosscorr.F
M       source/analyse/crosspec.F
M       source/analyse/showsys.F
M       source/analyse/sumspec.F
M       source/analyse/twprob.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 649, Sat, 25 Oct  2014  (markuss)  ################

1) Bugfix in mcpotfit: mksamplings was called twice.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/potfit/mctools.f90
M       source/potfit/runmcpfit.f90

------------------------------------------------------------------------
MCTDH84, svn-version 648, Fri, 24 Oct  2014  (markuss)  ################

1) Code optimizations in mcpotfit for on-the-fly calculation
   of omega
2) Bugfix in mcpotfit: random seed was not set.
3) Updated documentation.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/mcpf_contents.html
M       doc/potfit/mcpf_docu.html
M       source/include/versions.inc
M       source/potfit/mcdensities.f90
M       source/potfit/mcoverlap.f90
M       source/potfit/npottype.f90
M       source/potfit/pftools.f90
M       source/potfit/runmcpfit.f90

------------------------------------------------------------------------
MCTDH84, svn-version 644, Mon, 13 Oct  2014  (dieter)  #################

1) Revison number set to 10 in guide.tex and doc/index.html
2) This is the internet version 8.4.10 !

Changed files (A=added, D=deleted; M=modified):
M       doc/guide/guide.tex
M       doc/index.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 642, Mon, 13 Oct  2014  (dieter)  #################

1) cleaned various scripts (mdiff,mdircp,..) from "guide-dev".
2) Removed a restriction on the increase of the CMF stepsize,
   to be consistent with v85. (prop.F)
   See:  "MCTDH85, svn-version 453, Wed, 12 Dec  2012  (frank)"

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/mbackup
M       bin/mcleanb
M       bin/mdiff
M       bin/mdircp
M       source/include/versions.inc
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 640, Mon, 13 Oct  2014  (dieter)  #################

1) Warning messages implemented in einpbas regarding the use of
   Wigner- and KLeg-DVR in POTFIT.
2) Minor text-corrections in several routines.
3) Version increased to 8.4.10

Changed files (A=added, D=deleted; M=modified):
M       bin/elk_test
M       bin/elk_test_gen
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       doc/mctdh/elk_docu.html
M       source/gendvr/einpbas.F
M       source/geninwf/enerdstr.F
M       source/geninwf/gencoeff.F
M       source/include/README
M       source/include/versions.inc
M       source/potfit/runmcpfit.f90
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 639, Fri, 10 Oct  2014  (markuss)  ################

1) Optimzation and clean-up of the MC-Potfit code
2) Changed some input parameters and their documentation

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/potfit/mcpf_docu.html
M       source/include/versions.inc
M       source/potfit/dvrtype.f90
M       source/potfit/mcdensities.f90
M       source/potfit/mcoverlap.f90
M       source/potfit/mcpeingabe.f90
M       source/potfit/mcpeingutil.f90
M       source/potfit/mcpeinrun.f90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpotfit.F
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/pftools.f90
M       source/potfit/runmcpfit.f90
M       source/potfit/userpot.f90

------------------------------------------------------------------------
MCTDH84, svn-version 632, Tue, 30 Sep  2014  (dieter)  #################

1) Somehow the last check in was not complete. I try again.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/gen_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 631, Mon, 29 Sep  2014  (dieter)  #################

1) gen_docu.html updated.
2) The routine energdstr will find the energy interval for the
   energy distribution (correction=dia) now more safely.
   A non-convergence was noted for certain input parameters
   by Inga Ulusoy.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/gen_docu.html
M       source/geninwf/enerdstr.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 625, Tue, 16 Sep  2014  (dieter)  #################

1) guide-dev removed.
2) Small bug fixed in plstate. This required a change in rdcheck.
3) Wrong check on nstate removed in einsbas and einpbas.
   maxsta was asked to be enlarged even for a single-set run.


Changed files (A=added, D=deleted; M=modified):
D       doc/guide-dev
D       doc/guide-dev/guide-dev.bbl
D       doc/guide-dev/guide-dev.tex
D       doc/guide-dev/include
D       doc/guide-dev/include/intro.tex
D       doc/guide-dev/include/mctdh
D       doc/guide-dev/include/mctdh/operator.tex
D       doc/guide-dev/include/mctdh/structure.tex
D       doc/guide-dev/include/mctdh/subroutine-details.tex
D       doc/guide-dev/include/mctdh/wavefunction.tex
M       bin/compile
M       bin/plstate
M       source/analyse/rdcheck.F
M       source/gendvr/einpbas.F
M       source/include/versions.inc
M       source/mctdh/einsbas.F
M       source/potfit/mcdensities.f90
M       source/potfit/mcpfitparams.f90

------------------------------------------------------------------------
MCTDH84, svn-version 623, Sun, 10 Aug  2014  (markuss)  ################

1) Minor revisions of mcpotfit documentation.
2) Corrections in mcpotfit example.
3) Bugfix for same-set sampling in mcpotfit.
4) Some more logging in mcpotfit.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/mcpf_docu.html
M       pinputs/lsth_mcpf.inp
M       source/include/versions.inc
M       source/potfit/mcdensities.f90
M       source/potfit/mcpeinrun.f90
M       source/potfit/npottype.f90
M       source/potfit/runmcpfit.f90

------------------------------------------------------------------------
MCTDH84, svn-version 622, Fri, 08 Aug  2014  (markuss)  ################

1) Implemented 'conjugate gradiens' inversion of overlap matrix
   in mcpotfit.
2) New keywords vor calculating densities and overlap matrix with
   on-the-fly evaluation of the PES routine without storing
   previously calculated vectors (saves memory).
3) Bugfix in Metropolis algorithm.
4) OpenMP parallel version of vcalc1st (used in vminmax and potfit).
5) Updated documentation.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/mcpf_docu.html
M       source/analyse/auswutil.F
M       source/include/versions.inc
M       source/potfit/mcdensities.f90
M       source/potfit/mcoverlap.f90
M       source/potfit/mcpeingabe.f90
M       source/potfit/mcpeinrun.f90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mctools.f90
M       source/potfit/pftools.f90
M       source/potfit/runmcpfit.f90

------------------------------------------------------------------------
MCTDH84, svn-version 621, Fri, 08 Aug  2014  (dieter)  #################

1) Bug fixed in gtheta on flxutils.F. Incorrect results were produced
   when electronic states were present.
2) Minor improvements/corrections in HTML-documentation.
3) Dependencies updated for Makefile (mkdepend).
4) Some write formats changed in logint.F and propcmfada.F (update-file).

Changed files (A=added, D=deleted; M=modified):
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/analyse/flxutils.F
M       source/analyse/showd1d.F
M       source/include/pglobal.inc
M       source/include/versions.inc
M       source/propwf/logint.F
M       source/propwf/propcmfada.F

------------------------------------------------------------------------
MCTDH84, svn-version 619, Fri, 25 Jul  2014  (markuss)  ################

1) Added HTML documenation for mcpotfit.
2) Some more logging, timing and minor changes in mcpotfit.
3) Added F90 flags to compile.cnf templates
   (only gfortran and intel compiler).
4) Minor changes in statistical analysis.

Changed files (A=added, D=deleted; M=modified):
A       doc/potfit/mcpf_contents.html
A       doc/potfit/mcpf_docu.html
A       doc/potfit/mcpf_frame.html
M       bin/python/clusters/clusterana_job.py
M       doc/clusters/clusterana_docu.html
M       doc/index.html
M       install/compile.cnf_be
M       install/compile.cnf_benp
M       install/compile.cnf_lenp
M       source/include/pglobal.inc
M       source/include/versions.inc
M       source/potfit/dvrtype.f90
M       source/potfit/mcdensities.f90
M       source/potfit/mcoverlap.f90
M       source/potfit/mcpeinrun.f90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mcpotfit.F
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/pdefault.F
M       source/potfit/peingutil.F
M       source/potfit/pftools.f90
M       source/potfit/runmcpfit.f90
M       source/potfit/userpot.f90

------------------------------------------------------------------------
MCTDH84, svn-version 618, Thu, 24 Jul  2014  (dieter)  #################

1) Option -nofs added to autospec (and -N to plspec).
2) Better error messages in genphi and chkinwf.

Changed files (A=added, D=deleted; M=modified):
M       bin/plspec
M       source/analyse/autospec.F
M       source/analyse/chnpot.F
M       source/geninwf/chkinwf.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi.F
M       source/include/versions.inc
M       source/potfit/wrfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 617, Thu, 17 Jul  2014  (markuss)  ################

1) Minor changes in statistical analysis output
2) Updated documentation about statistical analysis output

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/clusterana_job.py
M       doc/clusters/clusterana_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 616, Thu, 17 Jul  2014  (markuss)  ################

1) Bugfix: Another index-out-of-bounds error for
   clusters that contain only one data point in
   clusterbuild. Reported by Steve Ndengue.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/clusterana_job.py
M       bin/python/clusters/clusterbuild_job.py
M       bin/python/clusters/clusterbuild_runsec.py
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 615, Thu, 17 Jul  2014  (markuss)  ################

1) Some more code beatyfication of MC-Potfit.
2) Example input for MC-Potfit.

Changed files (A=added, D=deleted; M=modified):
A       pinputs/lsth_mcpf.inp
M       source/include/versions.inc
M       source/potfit/mcpeinrun.f90
M       source/potfit/mcpotfit.F
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/pftools.f90
M       source/potfit/runmcpfit.f90

------------------------------------------------------------------------
MCTDH84, svn-version 614, Sat, 12 Jul  2014  (markuss)  ################

1) Some cleanup of the MC-Potfit source
2) Deleted one file containing unused code

Changed files (A=added, D=deleted; M=modified):
D       source/potfit/importmctdh.f90
M       source/include/versions.inc
M       source/potfit/dvrtype.f90
M       source/potfit/mcdensities.f90
M       source/potfit/mcoverlap.f90
M       source/potfit/mcpfitparams.f90
M       source/potfit/mctools.f90
M       source/potfit/npottype.f90
M       source/potfit/pftools.f90
M       source/potfit/userpot.f90

------------------------------------------------------------------------
MCTDH84, svn-version 613, Fri, 11 Jul  2014  (markuss)  ################

1) First version of MC-Potfit, a Monte-Carlo version of Potfit
   (still needs some cleanup and documentation).
2) All include files Fortran 90 compatible:
   Mainly replaced 'C' with "!" in comments.
3) Changed install and compile skripts so that they use F90
   comments in include files as well.
4) New option -P in compile script for OpenMP support
   (only MC-Potfit at present).
5) Minor changes in statistical analysis output.

	
Changed files (A=added, D=deleted; M=modified):
A       source/lib/BLAS/dsyrk.f
A       source/lib/BLAS/dtrsm.f
A       source/lib/LAPACK/dposv.f
A       source/lib/LAPACK/dpotf2.f
A       source/lib/LAPACK/dpotrf.f
A       source/lib/LAPACK/dpotrs.f
A       source/potfit/dvrtype.f90
A       source/potfit/importmctdh.f90
A       source/potfit/mcdensities.f90
A       source/potfit/mcoverlap.f90
A       source/potfit/mcpeingabe.f90
A       source/potfit/mcpeingutil.f90
A       source/potfit/mcpeinrun.f90
A       source/potfit/mcpfitparams.f90
A       source/potfit/mcpotfit.F
A       source/potfit/mctools.f90
A       source/potfit/npottype.f90
A       source/potfit/pftools.f90
A       source/potfit/runmcpfit.f90
A       source/potfit/userpot.f90
M       bin/compile
M       bin/mchangelog
M       bin/python/clusters/clusterana_job.py
M       install/Makefile
M       install/compile.cnf_le
M       install/install_mctdh
M       source/include/aglobal.inc
M       source/include/basis.inc
M       source/include/cdate.inc
M       source/include/chnpot.inc
M       source/include/combined.inc
M       source/include/compdat.inc
M       source/include/compdat1.inc
M       source/include/convpsi.inc
M       source/include/crocofly.inc
M       source/include/daten.inc
M       source/include/diag.inc
M       source/include/distributor.inc
M       source/include/flux.inc
M       source/include/global.inc
M       source/include/griddat.inc
M       source/include/hpsi.inc
M       source/include/joinpsi.inc
M       source/include/linint.inc
M       source/include/maxdim.inc
M       source/include/maxkoe.inc
M       source/include/maxsta.inc
M       source/include/memhops.inc
M       source/include/mpi.inc
M       source/include/multkleg.inc
M       source/include/npotminmax.inc
M       source/include/oct.inc
M       source/include/odesim.inc
M       source/include/operdef.inc
M       source/include/overlap.inc
M       source/include/pglobal.inc
M       source/include/plot.inc
M       source/include/posthr.inc
M       source/include/psidef.inc
M       source/include/runinwf.inc
M       source/include/runoper.inc
M       source/include/runpfit.inc
M       source/include/runprop.inc
M       source/include/showpot.inc
M       source/include/sumrst.inc
M       source/include/timing.inc
M       source/include/twprob.inc
M       source/include/vcglobal.inc
M       source/include/vcham.inc
M       source/include/vchfit.inc
M       source/include/vcmaxset.inc
M       source/include/vcplot.inc
M       source/include/vcpnt.inc
M       source/include/vctrans.inc
M       source/include/versions.inc
M       source/include/yzcl.inc

------------------------------------------------------------------------
MCTDH84, svn-version 612, Mon, 07 Jul  2014  (markuss)  ################

1) Summary in statistics file after analysis run.
2) Slightly changed PES routines for example inputs
   for the cluster* scripts.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/clusterana_job.py
M       inputs/clusters/build/pesNd.f90
M       inputs/clusters/build/pesNd.py
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 611, Fri, 04 Jul  2014  (markuss)  ################

1) New example inputs for statistical analysis of a cluster-expansion.
2) Links in documentation to examples.

Changed files (A=added, D=deleted; M=modified):
A       inputs/clusters/statistics
A       inputs/clusters/statistics/README
A       inputs/clusters/statistics/anastat.inp
A       inputs/clusters/statistics/genstat.inp
M       doc/clusters/clusterana_docu.html
M       doc/clusters/clusterbuild_docu.html
M       doc/clusters/clusterstat_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 610, Fri, 04 Jul  2014  (markuss)  ################

1) Bugfix: pesNd.f90 did not compile on some systems.

Changed files (A=added, D=deleted; M=modified):
M       inputs/clusters/build/pesNd.f90
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 608, Thu, 03 Jul  2014  (markuss)  ################

1) New keywords to set minimum and maximum energies for PES-cuts
   and clusters in clusterbuild.
2) Updated documentation accordingly.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/cluster_build.py
M       bin/python/clusters/clusterbuild_job.py
M       bin/python/clusters/clusterbuild_runsec.py
M       doc/clusters/clusterbuild_docu.html
M       doc/clusters/clusterstat_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 607, Thu, 03 Jul  2014  (markuss)  ################

1) Moved 1D detection in optcntrl to an earlyer stage.
2) Bugfix in clusterbuild that occured for clusters containing
   only one data point. Reported by Steve Ndengue.
3) Example inputs for generating a cluster-expansion.

Changed files (A=added, D=deleted; M=modified):
A       inputs/clusters
A       inputs/clusters/build
A       inputs/clusters/build/Makefile
A       inputs/clusters/build/README
A       inputs/clusters/build/example_build1.inp
A       inputs/clusters/build/example_build2.inp
A       inputs/clusters/build/pesNd.f90
A       inputs/clusters/build/pesNd.py
M       bin/python/clusters/cluster_build.py
M       bin/python/clusters/clusterstat.py
M       bin/python/clusters/clusterstat_inp.py
M       bin/python/clusters/mtools.py
M       bin/python/oct/defaultoct.py
M       bin/python/oct/krotovoct.py
M       bin/python/oct/mctdheingabe.py
M       bin/python/oct/octtools.py
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 605, Thu, 26 Jun  2014  (dieter)  #################

1) Bug fixed in sortanal on heinsort.F. Symmetry of operators of
   additional Hamiltonians could be determined wrongly.
2) Characterization of Hamiltonian improved in logop.F
3) Some informative text in install_mctdh updated.
4) "Map" can be used to add up to three initial 1D-SPFs
5) "readspf" generates now automatically higher SPFs.
   Weights (w^1/2) may be multiplied to the function.
6) input-docu updated.
7) A dummy routine mpigetdavmatz is added, otherwise no MPI compilation.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/input_docu.html
M       install/install_mctdh
M       source/geninwf/eininwf.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi.F
M       source/geninwf/genphi1.F
M       source/geninwf/zeiginwf.F
M       source/genoper/heinsort.F
M       source/genoper/logop.F
M       source/include/versions.inc
M       source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 601, Wed, 28 May  2014  (dieter)  #################

1) npotminmax: (Frank) fix a logic error in handling the trajectory
               argument.
2) potfit/write-only: honor the setting of the buffer size, instead
   of using a fixed-size buffer. (Frank). Also other changes done by
   Frank on the potfit directory are ported from 85.
3) script install_mctdh updated.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/oct/octtools.py
M       doc/potfit/output.html
M       install/install_mctdh
M       source/analyse/npmminp.F
M       source/geninwf/chkinwf.F
M       source/include/versions.inc
M       source/potfit/getpes.F
M       source/potfit/mpi_pf.F
M       source/potfit/peingabe.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 600, Tue, 27 May  2014  (markuss)  ################

1) Check for one-mode problems (not implemented) in optcntrl and raise
   a RuntimeError if found true. Bug found by Christian Ziemann.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/oct/defaultoct.py
M       bin/python/oct/krotovoct.py
M       bin/python/oct/mctdheingabe.py
M       bin/python/oct/octtools.py
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 597, Wed, 07 May  2014  (dieter)  #################

1) Some printouts improved (daten.F, eininwf_utils.F, einsbas.F).
2) "converged" now works for cdav and more consistently for block rlx.
3) kgenhigher (getpsiutil.F) improved such that it can generate more
   SPFs. (prop.F, integrat_utils.F, genphi1.F).
4) Small bug in funckleg fixed (in dimension statement).
5) Help text of compile enlarged.


Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi1.F
M       source/geninwf/getpsiutil.F
M       source/include/versions.inc
M       source/mctdh/einsbas.F
M       source/opfuncs/funckleg.F
M       source/propwf/daten.F
M       source/propwf/integrat_utils.F
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 595, Tue, 29 Apr  2014  (dieter)  #################

1) Bug in psi2ex fixed (-pop2)
2) showsys now reproduces small WF-cut intensities.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/psi2ex.F
M       source/include/versions.inc
M       source/mctdh/psiutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 592, Wed, 23 Apr  2014  (dieter)  #################

1) psi2ex : help text updated, minor corrections concerning
            -W and -pop2 options.
2) overlap: help text updated (minor)
3) crosscorr: minor improvement of error message.
4) showsys: option -pop2all added. This is useful for WF-cuts.
5) Bug correced (for pop2) in getweight (psiutils.F).
6) rdgrid can now show 2nd population grids.
7) input_docu.html: minor corrections for Wigner-DVR
8) analyse_docu.html: Docu of showsys and rdgrid updated.

Changed files (A=added, D=deleted; M=modified):
M       bin/mcleanb
M       doc/analyse/analyse_docu.html
M       doc/index.html
M       doc/mctdh/input_docu.html
M       source/analyse/crosscorr.F
M       source/analyse/overlap.F
M       source/analyse/psi2ex.F
M       source/analyse/rdgrid.F
M       source/analyse/showsys.F
M       source/include/aglobal.inc
M       source/include/versions.inc
M       source/mctdh/psiutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 589, Mon, 17 Mar  2014  (dieter)  #################

1) Bug fixed in rdgpop84 which occured for single-set runs.
2) Minor error-message correction in changelog.
3) A complex coefficient no longer sets lcap (findknum.F)
4) Trailing blancs removed.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       doc/latex/symtab.tex
M       source/analyse/rdgpop.F
M       source/genoper/findknum.F
M       source/genoper/htmsetup.F
M       source/genoper/logop.F
M       source/include/versions.inc
M       source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 587, Fri, 14 Mar  2014  (dieter)  #################

1) New Wigner operators, jpjz, jzjp, jpjzs, jzjps, etc.
   Implemantation done by Phillip Thomas
2) plstate prints a comment, if it is used for single-set runs.
3) showd1d84 -E better documented in analyse_docu.html


Changed files (A=added, D=deleted; M=modified):
M       bin/plstate
M       doc/analyse/analyse_docu.html
M       doc/index.html
M       doc/latex/symtab.tex
M       source/analyse/autospec.F
M       source/analyse/reflex.F
M       source/genoper/asshop.F
M       source/genoper/einoper.F
M       source/genoper/heinsort.F
M       source/genoper/heinterm.F
M       source/genoper/htmsetup.F
M       source/genoper/logop.F
M       source/genoper/zeigoper.F
M       source/include/versions.inc
M       source/mctdh/rdoper.F
M       source/opfuncs/funcwig.F
M       source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 583, Mon, 03 Mar  2014  (dieter)  #################

1) Documentation for the new filters in autospec and plspec updated.
   See HTML-docu, guide and the lecture notes "Introduction to MCTDH".
2) This is the internet version 8.4.9.2

Changed files (A=added, D=deleted; M=modified):
M       bin/plgen
M       doc/analyse/analyse_docu.html
M       doc/guide/include/analysis.tex
M       source/analyse/autospec.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 581, Fri, 21 Feb  2014  (dieter)  #################

1) Block-DAV can now use a preconditioner and Olsen-correction.
   (Thanks to Letitia)
2) A couple of "stop" are replaced with "call stopnow"

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/gendvr/init1.F
M       source/gendvr/init2.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi1.F
M       source/geninwf/getpsi.F
M       source/geninwf/getpsiutil.F
M       source/geninwf/runinwf.F
M       source/genoper/einoper.F
M       source/genoper/heinterm.F
M       source/genoper/heinutil.F
M       source/genoper/matchlab.F
M       source/genoper/zeigoper.F
M       source/include/versions.inc
M       source/lib/ode/bdavlib.f
M       source/mctdh/eingabe.F
M       source/mctdh/eingutil.F
M       source/mctdh/einrun.F
M       source/mctdh/rdnatpot.F
M       source/opfuncs/callanld.f
M       source/opfuncs/callmuld.f
M       source/opfuncs/funcgrd.f
M       source/opfuncs/funcsrf.F
M       source/potfit/coeffs.F
M       source/potfit/diagrs.F
M       source/potfit/direct.F
M       source/potfit/peingabe.F
M       source/potfit/peingutil.F
M       source/potfit/peinrun.F
M       source/potfit/potfit.F
M       source/potfit/projeingabe.F
M       source/potfit/vecs.F
M       source/potfit/zeigpfit.F
M       source/propwf/calcha.F
M       source/propwf/hlochphi.F
M       source/propwf/integrat.F
M       source/propwf/memprop.F
M       source/propwf/mfields.F
M       source/propwf/mpibdav.F
M       source/propwf/mpibrdav.F
M       source/propwf/mpicdav.F
M       source/propwf/mpirdav.F
M       source/propwf/prop1.F
M       source/propwf/runprop.F
M       source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 579, Tue, 18 Feb  2014  (dieter)  #################

1) several "stop" changed into "stop 1"
2) A new filter is implemented in autospec. See docu.
3) formatmsg (and croak) modified such that there is a new line
   when there are 5 or more blanks in the message,
4) The format for printing the natural weights in output may now
   switch earlier from F- to E-format. (datout.F).
5) Bug fixed in threeAtomJ.op, definition of masses was incorrect.
6) Upload work of Letitia on implementing a preconditioner for DAV.


Changed files (A=added, D=deleted; M=modified):
M       doc/analyse/analyse_docu.html
M       operators/h2o.J.sr.op
M       operators/threeAtomJ.op
M       source/analyse/autospec.F
M       source/include/versions.inc
M       source/lib/ode/davlib.f
M       source/lib/ode/davutils.f
M       source/lib/utilities/strutil.f
M       source/mctdh/eingutil.F
M       source/mctdh/logdat.F
M       source/mctdh/wrversion.F
M       source/potfit/coeffs.F
M       source/potfit/diagrs.F
M       source/potfit/direct.F
M       source/potfit/peingabe.F
M       source/potfit/peingutil.F
M       source/potfit/peinrun.F
M       source/potfit/potfit.F
M       source/potfit/projeingabe.F
M       source/potfit/vecs.F
M       source/potfit/zeigpfit.F
M       source/propwf/datout.F
M       source/propwf/getdavmat.F
M       source/propwf/integrat.F
M       source/propwf/zeigprop.F
M       source/surfaces/DEF_bkmp2.f
M       source/surfaces/DEF_c2h.f
M       source/surfaces/DEF_h2o.f
M       source/surfaces/DEF_h4bmkp.f
M       source/surfaces/DEF_h4dj.f
M       source/surfaces/DEF_h4srf.f
M       source/surfaces/DEF_hcn.f
M       source/surfaces/DEF_hfco.f
M       source/surfaces/DEF_hoosrf.f
M       source/surfaces/DEF_i2ar.f
M       source/surfaces/DEF_licnsrf.f
M       source/surfaces/DEF_lsth.f
M       source/surfaces/DEF_mysrf.f
M       source/surfaces/DEF_nocl1sch.f
M       source/surfaces/DEF_pes3c.f
M       source/surfaces/DEF_tully.f
M       source/surfaces/DEF_wdse.f
M       source/surfaces/DEF_wslfh.f
M       source/surfaces/DEF_yzcl.f
M       source/surfaces/DUMMYsrf.f

------------------------------------------------------------------------
MCTDH84, svn-version 578, Wed, 05 Feb  2014  (dieter)  #################

1) Bug fixed in distributor, noted by Letitia.
2) Files cleaned form trailing blancs.
3) Patchlevel increased to 2, (8.4.9.2).

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/propwf/distributor.F
M       source/propwf/getdavmat.F
M       source/propwf/integrat.F
M       source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 577, Tue, 04 Feb  2014  (dieter)  #################

1) Forgot to update zeigprop.F

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 576, Tue, 04 Feb  2014  (dieter)  #################

1) Letitia has added a preconditioner to cDAV.
2) Keyword rlximin added for cDAV.
3) Some error messages written more clearly.
4) Some input files added to inputs, operators, and pinputs.

Changed files (A=added, D=deleted; M=modified):
A       inputs/H2OH-prop.inp
A       operators/yzcl2.op
A       pinputs/yzcl2-potfit-K0.inp
A       pinputs/yzcl2-potfit-K1.inp
A       pinputs/yzcl2-projection.inp
M       doc/guide/include/install.tex
M       doc/mctdh/input_docu.html
M       pinputs/wslfh33.inp
M       source/geninwf/eininwf.F
M       source/geninwf/zeiginwf.F
M       source/include/runprop.inc
M       source/include/versions.inc
M       source/lib/ode/cdavlib.f
M       source/lib/ode/davutils.f
M       source/lib/ode/rdavlib.f
M       source/mctdh/einrun.F
M       source/mctdh/mdefault.F
M       source/propwf/distributor.F
M       source/propwf/evaluate.F
M       source/propwf/getdavmat.F
M       source/propwf/integrat.F
M       source/propwf/integrat_utils.F
M       source/propwf/mpicdav.F
M       source/propwf/prop.F
M       source/propwf/prop1.F
M       source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 561, Fri, 24 Jan  2014  (dieter)  #################

1) A large natpot can be reduced in size with the keyword "reduce-pf"
   in Operator-Section.
2) Several outputs beautified, minor updates of docu.

Changed files (A=added, D=deleted; M=modified):
M       bin/mhelp
M       bin/phelp
M       doc/guide/include/install.tex
M       doc/mctdh/gen_cont.html
M       doc/mctdh/input_docu.html
M       doc/mctdh/problems.html
M       source/analyse/adpop.F
M       source/analyse/adproj.F
M       source/analyse/sumrst.F
M       source/geninwf/loginwf.F
M       source/genoper/einoper.F
M       source/genoper/heindef.F
M       source/genoper/heinpara.F
M       source/genoper/logop.F
M       source/genoper/matchlab.F
M       source/include/operdef.inc
M       source/include/versions.inc
M       source/lib/utilities/strutil.f
M       source/mctdh/closedat.F
M       source/mctdh/eingabe.F
M       source/mctdh/eingutil.F
M       source/mctdh/iorst.F
M       source/mctdh/logdat.F
M       source/mctdh/mctdh.F
M       source/mctdh/mdefault.F
M       source/mctdh/rdoper.F
M       source/mctdh/wrversion.F
M       source/potfit/peingutil.F
M       source/propwf/chkprop.F
M       source/propwf/function.F
M       source/propwf/integrat_utils.F
M       source/propwf/opendat.F

------------------------------------------------------------------------
MCTDH84, svn-version 559, Wed, 22 Jan  2014  (frank)  ##################

1) combhtms: only initialize sumhtm as far as necessary.
   This speeds up genoper quite a bit.

Changed files (A=added, D=deleted; M=modified):
M       source/genoper/heinsort.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 557, Tue, 14 Jan  2014  (dieter)  #################

1) sumrst84 corrected, it did not work for "exact"-type WFs.
2) -f option of psi2rst corrected.
3) Headlines printed by crosscorr adapted to the new output format.
4) Blanks removed from the other files listed below.
   Please run mcleanb before checking in.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       bin/python/clusters/clusterbuild_job.py
M       bin/python/clusters/clusterbuild_runsec.py
M       bin/python/clusters/mjob.py
M       doc/analyse/analyse_docu.html
M       source/analyse/crosscorr.F
M       source/analyse/psi2rst.F
M       source/analyse/suminp.F
M       source/analyse/sumrst.F
M       source/geninwf/genphi1.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 556, Sat, 11 Jan  2014  (frank)  ##################

1) twprob: add option to use -iEt instead of +iEt in the Fourier transform
2) crosscorr: output data with higher precision

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/crosscorr.F
M       source/analyse/twprob.F
M       source/include/twprob.inc
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 555, Thu, 09 Jan  2014  (markuss)  ################

1) File paths are now relative to name directory within clusterbuild

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/cluster_build.py
M       bin/python/clusters/clusterbuild.py
M       bin/python/clusters/clusterbuild_job.py
M       bin/python/clusters/clusterbuild_runsec.py
M       bin/python/clusters/mjob.py
M       doc/clusters/clusterbuild_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 554, Thu, 09 Jan  2014  (frank)  ##################

1) twprob:
   * Negative values for Emin,Emax will no longer be confused with
     commandline options.
   * If an energy distribution is not specified, it is assumed to be
     constant 1.0.
   * Updated the HTML documentation. Replaced some of the PNG-formulas
     with HTML/MathML, because the images don't scale and are difficult
     to properly align with the text. (Maybe we should just use MathJAX?)

2) New keyword "readspf" for the build-section. This allows to read an
   initial SPF for a DOF from an external file. NB: currently the
   generation of higher SPFs is not implemented, so the number of SPFs
   for this mode must be 1.


Changed files (A=added, D=deleted; M=modified):
D       doc/analyse/img/twprob-corr.png
D       doc/analyse/img/twprob-deltaf.png
D       doc/analyse/img/twprob-deltai.png
D       doc/analyse/img/twprob-phif.png
D       doc/analyse/img/twprob-phii.png
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       source/analyse/twprob.F
M       source/geninwf/eininwf.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi.F
M       source/geninwf/genphi1.F
M       source/include/runinwf.inc
M       source/include/twprob.inc
M       source/include/versions.inc
M       source/mctdh/mdefault.F

------------------------------------------------------------------------
MCTDH84, svn-version 552, Wed, 08 Jan  2014  (dieter)  #################

1) wfproj: New error message if no projector is specified.
2) twprob: Opening of log-file moved to avoid a log file when only
           twprob84 -h is executed.
3) showtime.c : another fix for MacOs (Darwin).
4) chkprop.F : Warning message for "auto" extended to include a
               hint to "cross".
5) compile.cnf_[bl]e : Some additions for MacOs (Darwin).
6) logdat.F : Unused variable "lun" removed.
7) Some blanks removed.


Changed files (A=added, D=deleted; M=modified):
M       bin/mcleanb
M       bin/python/clusters/clusterbuild_job.py
M       doc/clusters/clusterbuild_docu.html
M       doc/mctdh/input_docu.html
M       install/compile.cnf_be
M       install/compile.cnf_le
M       source/analyse/twprob.F
M       source/analyse/wfproj.F
M       source/include/mpi.inc
M       source/include/posthr.inc
M       source/include/versions.inc
M       source/lib/utilities/showtime.c
M       source/mctdh/logdat.F
M       source/propwf/chkprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 549, Wed, 18 Dec  2013  (markuss)  ################

1) New option -C for clusterbuild (continuation without restart file)

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/clusterbuild.py
M       bin/python/clusters/clusterbuild_job.py
M       doc/clusters/clusterbuild_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 545, Wed, 18 Dec  2013  (dieter)  #################

1) showtime.c updated to be consistend with 8.5.2.1
2) mcl now detects F90 files.
3) Version increased to 8.4.9.1 (patchlevel=1).
4) This is the Internet version 8.4.9.1

Changed files (A=added, D=deleted; M=modified):
M       bin/mcl
M       doc/mctdh/input_docu.html
M       source/include/versions.inc
M       source/lib/utilities/showtime.c

------------------------------------------------------------------------
MCTDH84, svn-version 544, Tue, 17 Dec  2013  (markuss)  ################

1) Changed defaults of parallel evaluation of getdiagonal to
   'false' for pthreads and 'true' for MPI.
2) Updated HTML documentation.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/mctdh/einrun.F
M       bin/phelp

------------------------------------------------------------------------
MCTDH84, svn-version 542, Mon, 16 Dec  2013  (dieter)  #################

1) An error message is added to sumspec.
2) Status of dvr-file set to "old" in psi2ex.
3) Remarks on Mac-OS added to check_system and install_mctdh.
4) A remark on LMR+FFT is added to ham_docu.html
5) "echo ' '" replaced with "echo" in mchangelog when writing versions.inc
6) Keyword "realphi" re-introduced in einrun.F It was removed in SVN 530.

Changed files (A=added, D=deleted; M=modified):
M       bin/mchangelog
M       doc/mctdh/ham_docu.html
M       install/check_system
M       install/install_mctdh
M       source/analyse/psi2ex.F
M       source/analyse/showd1d.F
M       source/analyse/sumspec.F
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/propwf/dichtout.F

------------------------------------------------------------------------
MCTDH84, svn-version 539, Thu, 12 Dec  2013  (frank)  ##################

1) showsys: when using a restart file, it tried to allocate memory
   for 512 instead of 1 wavefunctions, which led to memory overflow.
   Fixed. (Bug noted by Letitia.)

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/showsys.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 538, Tue, 10 Dec  2013  (markuss)  ################

1) Bugfix: unwanted MPI_BCAST in getdiagonal if "usempi" was not set.
2) Thread local memory checks only when DAV drivers are called.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/mctdh/wkparallel.F
M       source/propwf/getdiagonal.F

------------------------------------------------------------------------
MCTDH84, svn-version 536, Mon, 09 Dec  2013  (markuss)  ################

1) Little less memory for pthreads if npackts == 1.
2) Code beautyfications.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/mctdh/wkparallel.F
M       source/propwf/getdiagonal.F
M       source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 535, Mon, 09 Dec  2013  (frank)  ##################

1) The previous attempt to port the "vpotfmt stuff" from 8.5 to 8.4
   was missing one file, hence building the MPI version of Potfit
   was broken. Fixed.

2) build_ipcmd now creates the target directory if it doesn't exist.


Changed files (A=added, D=deleted; M=modified):
A       source/lib/utilities/c_io.c
M       bin/build_ipcmd
M       install/Makefile
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 534, Mon, 09 Dec  2013  (dieter)  #################

1) When using muld-potentials, the koeff(k) was multiplied
   twice to the WF in calcha. Bug fixed.
2) Error message (Cannot open file:) in wfproj.F and psi2ex.F corrected.
3) -u option of compile (NUMA) was ignored. Bug fixed.
3) The guide has now an Appendix F, (on SVN).
4) Script check_system updated.


Changed files (A=added, D=deleted; M=modified):
A       doc/guide/include/svn.tex
M       bin/compile
M       doc/guide/guide.tex
M       doc/guide/include/install.tex
M       install/check_system
M       source/analyse/psi2ex.F
M       source/analyse/wfproj.F
M       source/include/versions.inc
M       source/lib/linear/mtlib.f
M       source/propwf/calcha.F
M       source/propwf/integrat_utils.F

------------------------------------------------------------------------
MCTDH84, svn-version 533, Mon, 09 Dec  2013  (markuss)  ################

1) Parallel version of "getdiagonal".
2) Cleaned trailing blanks in some files.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/lib/utilities/einglib.f
M       source/lib/utilities/strutil.f
M       source/mctdh/wkparallel.F
M       source/propwf/distributor.F
M       source/propwf/getdiagonal.F
M       source/propwf/mpicdav.F
M       source/propwf/mpirdav.F

------------------------------------------------------------------------
MCTDH84, svn-version 532, Tue, 03 Dec  2013  (markuss)  ################

1) Bugfix: formatmsg went into infinite loop for long messages
   without whitespaces.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/lib/utilities/strutil.f

------------------------------------------------------------------------
MCTDH84, svn-version 531, Mon, 02 Dec  2013  (dieter)  #################

1) The compile script now recognizes also *.f90 and *.F90 files
   on source/surfaces/. Makefile now also recognizes *.f90 files.
   (See line ~2570).
2) Bug in subroutine eb_sphfbr fixed. The input quantum number l
   was not recognized correctly. Bug noted by Oriol Vendrell.
3) Formats in mpitiming changed (f9.2 -> f12.1).
4) Error check in sortmuld (heinsort.F) implemented.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/phelp
M       install/Makefile
M       source/geninwf/eininwf_util.F
M       source/genoper/heinsort.F
M       source/include/versions.inc
M       source/mctdh/timing.F

------------------------------------------------------------------------
MCTDH84, svn-version 530, Thu, 28 Nov  2013  (markuss)  ################

1) Parallelization of bgetdiagonal (MPI and pthreads).
2) New argument 'no-getdiag' for keywords 'usepthreads' and 'usempi'.
3) Updated HTML documentation and phelp accordingly.
4) Bugfix for LMR operators when using MPI parallelization.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/input_docu.html
M       source/include/mpi.inc
M       source/include/posthr.inc
M       source/include/versions.inc
M       source/lib/utilities/einglib.f
M       source/mctdh/default.F
M       source/mctdh/einrun.F
M       source/mctdh/wkparallel.F
M       source/propwf/distributor.F
M       source/propwf/getdiagonal.F
M       source/propwf/mpibdav.F
M       source/propwf/mpibrdav.F
M       source/propwf/mpiprop.F
M       source/propwf/prop.F
M       source/propwf/runprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 525, Fri, 22 Nov  2013  (dieter)  #################

1) For Wigner-DVR and BF-system j+ and j- are interchanged.
   Now, j+ = jx + i*jy holds for both SF and BF, however
   (j+)_BF lowers k while (j+)_SF increases m.
2) HTML-docu on improved relaxation (Run-Section) updated.
3) Some input files updated.
4) This is the internet version 8.4.9 !

Changed files (A=added, D=deleted; M=modified):
M       doc/guide/guide.tex
M       doc/index.html
M       doc/latex/symtab.tex
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       inputs/co2_asym.inp
M       inputs/co2_gs.inp
M       inputs/co2_sym.inp
M       operators/h2o.J.sr.op
M       source/include/versions.inc
M       source/opfuncs/funcwig.F
M       source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 521, Fri, 08 Nov  2013  (dieter)  #################

1) ported logdat.F (i.e. errormsg, warnmsg,  warnmsg1) from 85 to here.
   errormsg modified to print to both, ilog and 6, as it used to be.

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/lib/utilities/strutil.f
M       source/mctdh/logdat.F
M       source/propwf/chkprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 519, Thu, 07 Nov  2013  (dieter)  #################

1) Bug in runbs fixed. Propagation with BS in exact mode was incorrect.
   Bug was noted by Ulf Lorenz, Potsdam.
2) The routine inventspfs is now called three times in getpsi.F
   rather than one. Code doubling is thus reduced.
3) CO_Cu inputs corrected.

Changed files (A=added, D=deleted; M=modified):
M       inputs/CO_Cu-fit-GS.inp
M       inputs/CO_Cu-fit-z.inp
M       source/geninwf/getpsi.F
M       source/include/versions.inc
M       source/mctdh/logdat.F
M       source/propwf/integrat.F

------------------------------------------------------------------------
MCTDH84, svn-version 517, Tue, 05 Nov  2013  (dieter)  #################

1) New keyword "realphi" added to Run-Section.
   Useful in RDAV-runs when FFT or PLeg is used.
2) New keyword "realpsi" added to Init_WF-Section.
   Slightly different from argument realpsi, see docu.
3) File getpsi.F is split into getpsi.F and getpsiutil.F,
   new routine "realpsi" on getpsiutil.F
4) Small bug fixed in wrfit.F, nmode=npmode was set too late.
5) realdaverror now prints the value of the imaginary part.
6) itmfac is copied in htmnum on heinutil.F to avoid problems.
7) Some input- and operator-files added.
8) phelp and HTML-docu updated.

Changed files (A=added, D=deleted; M=modified):
A       inputs/CO_Cu-fit-GS.inp
A       inputs/CO_Cu-fit-blk.inp
A       inputs/CO_Cu-fit-z.inp
A       inputs/CO_Cu-proj-GS.inp
A       operators/fit-sap.op
A       operators/proj-sap.op
A       pinputs/sap-pf.inp
A       source/geninwf/getpsiutil.F
M       bin/phelp
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/geninwf/eininwf.F
M       source/geninwf/getpsi.F
M       source/geninwf/runinwf.F
M       source/genoper/asshop.F
M       source/genoper/heinutil.F
M       source/include/runinwf.inc
M       source/include/runprop.inc
M       source/include/versions.inc
M       source/lib/ode/brdavlib.f
M       source/lib/ode/rdavlib.f
M       source/mctdh/einrun.F
M       source/mctdh/logdat.F
M       source/mctdh/mdefault.F
M       source/potfit/wrfit.F
M       source/propwf/chkprop.F
M       source/propwf/daten.F
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 515, Wed, 30 Oct  2013  (dieter)  #################

1) rddvr.F accepts now path-names with and without extension 'dvr'.
   This fixes some problems with flux, adpop and crosscor, noted by
   Letitia and Frank.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/input.html
M       install/install_mctdh
M       source/include/versions.inc
M       source/mctdh/rddvr.F

------------------------------------------------------------------------
MCTDH84, svn-version 512, Thu, 17 Oct  2013  (dieter)  #################

1) Guide updated, in particular the descrition of the Wigner operators
   is improved (latter done by Phillip Thomas).

Changed files (A=added, D=deleted; M=modified):
M       doc/guide/include/initwf.tex
M       doc/guide/include/pbasis.tex
M       doc/guide/include/potfit.tex
M       doc/guide/include/sbasis.tex
M       doc/latex/symtab.tex
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 511, Thu, 10 Oct  2013  (markuss)  ################

1) Changed 'sed' command to work with non-GNU sed (Apple).

Changed files (A=added, D=deleted; M=modified):
M       install/install_mctdh
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 510, Mon, 07 Oct  2013  (dieter)  #################

1) Format corrections in opendat, rdcheck, and logop.
2) In chkprop "fac" changed from integer to real to avoid overflow.
   New check of too many configurations implemented.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/rdcheck.F
M       source/genoper/logop.F
M       source/include/versions.inc
M       source/mctdh/iogrddef.F
M       source/propwf/chkprop.F
M       source/propwf/opendat.F

------------------------------------------------------------------------
MCTDH84, svn-version 507, Tue, 30 Jul  2013  (dieter)  #################

1) A too small parameter maxhop could lead to segmentation fault.
   Corrected, however, the required value of maxhop is still not
   determined correctly, if it is too small.

Changed files (A=added, D=deleted; M=modified):
M       bin/mcleanb
M       source/genoper/asshop.F
M       source/genoper/heinsort.F
M       source/genoper/heinutil.F
M       source/genoper/matchlab.F
M       source/genoper/runoper.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 506, Tue, 30 Jul  2013  (dieter)  #################

1) Threshold for calling realdaverror increased from 10^-14 to 10^-12
   in rdavlib.f and brdavlib.f .
2) lcap, lreal, and lrreal are now in savecsys/getcsys.
3) lreal removed from oper file. (wroper.F, rdoper.F).
4) Continuation lines are now possible in the Hamiltonian tableau
   (heinterm.F)
5) Some corrections on wigner_d.F and getpsi.F (done by Phillip Thomas)


Changed files (A=added, D=deleted; M=modified):
M       bin/mcg
M       doc/analyse/analyse_docu.html
M       doc/mctdh/ham_docu.html
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/analyse/showpot.F
M       source/geninwf/getpsi.F
M       source/genoper/heinterm.F
M       source/genoper/wroper.F
M       source/include/compdat.inc
M       source/include/versions.inc
M       source/lib/ode/brdavlib.f
M       source/lib/ode/rdavlib.f
M       source/lib/utilities/wigner_d.F
M       source/mctdh/compdat.F
M       source/mctdh/iodvrdef.F
M       source/mctdh/rdoper.F



------------------------------------------------------------------------
MCTDH84, svn-version 502, Fri, 28 Jun  2013  (dieter)  #################

1) Bug fixed in wfproj. dname was not correctly set and hence the
   -dvr option was not working.
2) similar bug in flxinput.F, adpop.F, and crosscorr.F fixed.
3) Documentation of Wigner-DVR added (done by Phillip Thomas).
4) Useless strttim(tpsummf) and stoptim(tpsummf) removed from summf.F (Frank)

Changed files (A=added, D=deleted; M=modified):
M       bin/mcb
M       bin/mcb_utf
M       bin/phelp
M       doc/guide/include/initwf.tex
M       doc/guide/include/pbasis.tex
M       doc/index.html
M       doc/latex/symtab.tex
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/analyse/adpop.F
M       source/analyse/crosscorr.F
M       source/analyse/flxinput.F
M       source/analyse/suminp.F
M       source/analyse/wfproj.F
M       source/include/versions.inc
M       source/propwf/summf.F

------------------------------------------------------------------------
MCTDH84, svn-version 499, Fri, 14 Jun  2013  (dieter)  #################

1) Bug fixed in runsil (propwf/integrat.F). Timming was incorrect when
   there were too few SIL-vectors to perform a single-step integration.
   Bug noted by Ulf Lorenz, Potsdam.
2) crosscorr with operator did not work if nmode=1 (e.g. exact). Fixed.
   Bug noted by David ZANUTTINI, Montpellier.
3) Uploaded the changes done by Phillip Thomas (Wigner matrices).


Changed files (A=added, D=deleted; M=modified):
M       doc/vcham/example/crco5_trans1.log
M       install/Makefile
M       source/analyse/crosscorr.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi.F
M       source/geninwf/genphi1.F
M       source/geninwf/genpsi.F
M       source/geninwf/opwf.F
M       source/include/versions.inc
M       source/propwf/integrat.F


------------------------------------------------------------------------
MCTDH84, svn-version 498, Fri, 07 Jun  2013  (dieter)  #################

1) runprop.F fixed by Markus. LMR operators work now also with MPI.
2) Uploaded the changes done by Phillip Thomas (Wigner matrices).

Changed files (A=added, D=deleted; M=modified):
M       inputs/co2_a1.lagu.inp
M       source/gendvr/init3.F
M       source/geninwf/genphi.F
M       source/geninwf/genphi1.F
M       source/genoper/asshop.F
M       source/genoper/einoper.F
M       source/genoper/heinsort.F
M       source/genoper/heinterm.F
M       source/genoper/htmsetup.F
M       source/genoper/logop.F
M       source/genoper/zeigoper.F
M       source/include/versions.inc
M       source/mctdh/rdoper.F
M       source/opfuncs/funcwig.F
M       source/propwf/hphi.F
M       source/propwf/runprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 496, Thu, 06 Jun  2013  (frank)  ##################

1) psi2ex: fix the previous fix

2) initwf: Gaussians must not have zero width.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/psi2ex.F
M       source/geninwf/eininwf_util.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 495, Thu, 06 Jun  2013  (frank)  ##################

1) psi2ex: if original MCTDH wavefunction is single-set, it must be
   converted to multi-set, because exact WFs are always multi-set.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/psi2ex.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 494, Mon, 27 May  2013  (dieter)  #################

1) Uploaded the changes of Phillip Thomas (Leiden).
   These are on a 3D DVR for wigner matrices.

Changed files (A=added, D=deleted; M=modified):
A       operators/chd3.op
M       bin/phelp
M       source/gendvr/init3.F
M       source/genoper/asshop.F
M       source/genoper/einoper.F
M       source/genoper/heinsort.F
M       source/genoper/heinterm.F
M       source/genoper/htmsetup.F
M       source/genoper/logop.F
M       source/genoper/zeigoper.F
M       source/include/versions.inc
M       source/mctdh/rdoper.F
M       source/opfuncs/funcwig.F
M       source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 493, Mon, 27 May  2013  (dieter)  #################

1) maxpar (global.inc) increased from 960 to 2000.
2) In initlegr (init2.F) gdim -> ggdim when specifying dimensions.
3) Bug fixed in rdgrid (appeared only for leg/r)
4) Better handling of error when maxpar is too small (heinpara.F)
5) Better handling of HO-DVR in rddvrdef (iodvrdef.F) (done by Frank)

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       operators/zundel.op
M       source/analyse/rdgrid.F
M       source/gendvr/init2.F
M       source/genoper/heinpara.F
M       source/include/global.inc
M       source/include/versions.inc
M       source/mctdh/iodvrdef.F

------------------------------------------------------------------------
MCTDH84, svn-version 492, Wed, 15 May  2013  (dieter)  #################

1) maxpar (global.inc) increased from 400 to 960.
2) Added: inputs/co2_a1.lagu.inp and operators/co2.lagu.op
3) Memory assignment for genoper: 8->16 in fo_alloc.c and mctdh.F
4) Some unnecessary endfile statements removed as they seem to make problems.

Changed files (A=added, D=deleted; M=modified):
A       inputs/co2_a1.lagu.inp
A       operators/co2.lagu.op
M       source/genoper/fo_alloc.c
M       source/include/global.inc
M       source/include/versions.inc
M       source/mctdh/eingutil.F
M       source/mctdh/mctdh.F
M       source/mctdh/timing.F
M       source/potfit/peingutil.F
M       source/propwf/chkprop.F
M       source/propwf/opendat.F

------------------------------------------------------------------------
MCTDH84, svn-version 490, Fri, 26 Apr  2013  (dieter)  #################

1) Unused variables removed. djmk was doubly defined.

Changed files (A=added, D=deleted; M=modified):
M       source/gendvr/init3.F
M       source/geninwf/genphi1.F
M       source/include/versions.inc
M       source/lib/utilities/wigner_d.F
M       source/opfuncs/funcwig.F

------------------------------------------------------------------------
MCTDH84, svn-version 489, Thu, 25 Apr  2013  (dieter)  #################

1) patchlevel increased to 2.
2) mcleanb now removes the cleaned-list file if it was printed to screen.
3) A warning on using cross and the continuation together is added to
   input_docu.html
4) The additions of Phillip Thomas <p.s.thomas@umail.leidenuniv.nl>
   on a Wigner-Matrices-DVR are implemented.

Changed files (A=added, D=deleted; M=modified):
A       inputs/n2surf.pleg_nosym.inp
A       inputs/n2surf.wig.inp
A       operators/n2surfw.op
A       source/gendvr/init3.F
A       source/gendvr/wigner_rot_matrix_djmn.f95
A       source/lib/utilities/wigner_d.F
A       source/opfuncs/funcwig.F
M       bin/mcleanb
M       bin/phelp
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/analyse/adpop.F
M       source/analyse/chnpot.F
M       source/analyse/flxprj.F
M       source/analyse/prhosub.F
M       source/analyse/showd1d.F
M       source/analyse/showrst.F
M       source/analyse/showspf.F
M       source/gendvr/einpbas.F
M       source/gendvr/init.F
M       source/gendvr/init2.F
M       source/gendvr/zeigdvr.F
M       source/geninwf/chkinwf.F
M       source/geninwf/eininwf.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/genphi.F
M       source/geninwf/genphi1.F
M       source/geninwf/genpsi.F
M       source/geninwf/getpsi.F
M       source/geninwf/loginwf.F
M       source/geninwf/zeiginwf.F
M       source/genoper/asshop.F
M       source/genoper/einoper.F
M       source/genoper/heinsort.F
M       source/genoper/heinterm.F
M       source/genoper/htmsetup.F
M       source/genoper/logop.F
M       source/genoper/runoper.F
M       source/genoper/wroper.F
M       source/genoper/zeigoper.F
M       source/include/basis.inc
M       source/include/griddat.inc
M       source/include/versions.inc
M       source/lib/utilities/dvrweights.f
M       source/mctdh/iodvrdef.F
M       source/mctdh/psiutil.F
M       source/mctdh/rdoper.F
M       source/oct/fnceingabe.F
M       source/opfuncs/callgrd.F
M       source/propwf/datout.F
M       source/propwf/dichtout.F
M       source/propwf/hphi.F
M       source/propwf/propcmfada.F

------------------------------------------------------------------------
MCTDH84, svn-version 485, Thu, 11 Apr  2013  (dieter)  #################

1) sine implemented in projection (Qingyong)
2) trailing blanks removed from all files by running mcleanb

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/projection.html
M       source/potfit/peinproj.F
M       source/potfit/projcalc.F
--- Files modified by mcleanb not listed because these are more than 800

------------------------------------------------------------------------
MCTDH84, svn-version 482, Wed, 10 Apr  2013  (dieter)  #################

1) New KLeg/PLeg operators, jpjm and jmjp, are implemented.
   jpjm = j_+ * j_- and  jmjp = j_- * j_+.

Changed files (A=added, D=deleted; M=modified):
M       bin/mcleanb
M       bin/phelp
M       bin/plupdate
M       doc/latex/symtab.tex
M       source/geninwf/genphi1.F
M       source/genoper/asshop.F
M       source/genoper/einoper.F
M       source/genoper/findknum.F
M       source/genoper/heinsort.F
M       source/genoper/heinterm.F
M       source/genoper/htmsetup.F
M       source/include/versions.inc
M       source/opfuncs/funckleg.F
M       source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 481, Wed, 03 Apr  2013  (dieter)  #################

1) The vpotfmt stuff (Frank), which is in 8.5, is ported to 8.4

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/potfit/input.html
M       source/include/pglobal.inc
M       source/include/versions.inc
M       source/potfit/mpi_pf.F
M       source/potfit/pdefault.F
M       source/potfit/peinrun.F
M       source/potfit/runpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 478, Wed, 03 Apr  2013  (dieter)  #################

1) user_surfaces, user_surfdef, and usersrf.F reset to their defaults.
2) maxdef (runoper.inc) increased to 240.
3) Bug in fdmatch corrected. (Bug noted by Behnam).
4) Error message in zeigprop corrected.
5) Some small additions to input_docu.html.
6) Small correction to mdircp and mdiff.
7) New script mcleanb added.
8) Comments added to threeAtomJ.op

Changed files (A=added, D=deleted; M=modified):
A       bin/mcleanb
M       bin/compile
M       bin/mdiff
M       bin/mdircp
M       doc/mctdh/input_docu.html
M       install/user_surfaces
M       install/user_surfdef
M       operators/threeAtomJ.op
M       source/analyse/fdmatch.F
M       source/include/runoper.inc
M       source/include/versions.inc
M       source/opfuncs/usersrf.F
M       source/potfit/coeffs.F
M       source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 477, Tue, 02 Apr  2013  (danielp)  ################

1) Computation of the C-tensor implemented.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/phelp
M       doc/potfit/input.html
M       install/user_surfaces
M       install/user_surfdef
M       source/include/pglobal.inc
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/opfuncs/usersrf.F
M       source/potfit/coeffs.F
M       source/potfit/direct.F
M       source/potfit/pdefault.F
M       source/potfit/peinrun.F
M       source/potfit/vecs.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 476, Tue, 26 Mar  2013  (frank)  ##################

Ported some changes from mctdh85:

1) Update our embedded copies of BLAS and LAPACK.
   With the old versions, an infinite loop in ZHEEV could occur.

2) BLAS/LAPACK are BSD-style-licensed, which requires that we distribute
   the LICENSE file along with the sources.

3) Correct phelp for maxdef.


Changed files (A=added, D=deleted; M=modified):
A       source/lib/BLAS/LICENSE
A       source/lib/LAPACK/LICENSE
A       source/lib/LAPACK/disnan.f
A       source/lib/LAPACK/dlaisnan.f
A       source/lib/LAPACK/iladlc.f
A       source/lib/LAPACK/iladlr.f
A       source/lib/LAPACK/ilazlc.f
A       source/lib/LAPACK/ilazlr.f
A       source/lib/LAPACK/iparmq.f
A       source/lib/LAPACK/zlahr2.f
A       source/lib/LAPACK/zlaqr0.f
A       source/lib/LAPACK/zlaqr1.f
A       source/lib/LAPACK/zlaqr2.f
A       source/lib/LAPACK/zlaqr3.f
A       source/lib/LAPACK/zlaqr4.f
A       source/lib/LAPACK/zlaqr5.f
A       source/lib/LAPACK/zlartg.f
A       source/lib/LAPACK/zrot.f
A       source/lib/LAPACK/ztrexc.f
A       source/lib/LAPACK/zunm2r.f
A       source/lib/LAPACK/zunmhr.f
A       source/lib/LAPACK/zunmqr.f
M       bin/phelp
M       install/Makefile
M       source/include/versions.inc
M       source/lib/BLAS/daxpy.f
M       source/lib/BLAS/dcabs1.f
M       source/lib/BLAS/dcopy.f
M       source/lib/BLAS/ddot.f
M       source/lib/BLAS/dgemm.f
M       source/lib/BLAS/dgemv.f
M       source/lib/BLAS/dger.f
M       source/lib/BLAS/dnrm2.f
M       source/lib/BLAS/dscal.f
M       source/lib/BLAS/dswap.f
M       source/lib/BLAS/dsymv.f
M       source/lib/BLAS/dsyr2.f
M       source/lib/BLAS/dsyr2k.f
M       source/lib/BLAS/dtrmm.f
M       source/lib/BLAS/dtrmv.f
M       source/lib/BLAS/dzasum.f
M       source/lib/BLAS/dznrm2.f
M       source/lib/BLAS/idamax.f
M       source/lib/BLAS/izamax.f
M       source/lib/BLAS/zaxpy.f
M       source/lib/BLAS/zcopy.f
M       source/lib/BLAS/zdotc.f
M       source/lib/BLAS/zdotu.f
M       source/lib/BLAS/zdscal.f
M       source/lib/BLAS/zgemm.f
M       source/lib/BLAS/zgemv.f
M       source/lib/BLAS/zgerc.f
M       source/lib/BLAS/zhemv.f
M       source/lib/BLAS/zher2.f
M       source/lib/BLAS/zher2k.f
M       source/lib/BLAS/zscal.f
M       source/lib/BLAS/zswap.f
M       source/lib/BLAS/ztrmm.f
M       source/lib/BLAS/ztrmv.f
M       source/lib/BLAS/ztrsv.f
M       source/lib/LAPACK/dlabad.f
M       source/lib/LAPACK/dladiv.f
M       source/lib/LAPACK/dlae2.f
M       source/lib/LAPACK/dlaev2.f
M       source/lib/LAPACK/dlamch.f
M       source/lib/LAPACK/dlanst.f
M       source/lib/LAPACK/dlansy.f
M       source/lib/LAPACK/dlapy2.f
M       source/lib/LAPACK/dlapy3.f
M       source/lib/LAPACK/dlarf.f
M       source/lib/LAPACK/dlarfb.f
M       source/lib/LAPACK/dlarfg.f
M       source/lib/LAPACK/dlarft.f
M       source/lib/LAPACK/dlartg.f
M       source/lib/LAPACK/dlascl.f
M       source/lib/LAPACK/dlaset.f
M       source/lib/LAPACK/dlasr.f
M       source/lib/LAPACK/dlasrt.f
M       source/lib/LAPACK/dlassq.f
M       source/lib/LAPACK/dlatrd.f
M       source/lib/LAPACK/dorg2l.f
M       source/lib/LAPACK/dorg2r.f
M       source/lib/LAPACK/dorgql.f
M       source/lib/LAPACK/dorgqr.f
M       source/lib/LAPACK/dorgtr.f
M       source/lib/LAPACK/dsteqr.f
M       source/lib/LAPACK/dsterf.f
M       source/lib/LAPACK/dsyev.f
M       source/lib/LAPACK/dsytd2.f
M       source/lib/LAPACK/dsytrd.f
M       source/lib/LAPACK/ieeeck.f
M       source/lib/LAPACK/ilaenv.f
M       source/lib/LAPACK/lsame.f
M       source/lib/LAPACK/xerbla.f
M       source/lib/LAPACK/zgebak.f
M       source/lib/LAPACK/zgebal.f
M       source/lib/LAPACK/zgeev.f
M       source/lib/LAPACK/zgehd2.f
M       source/lib/LAPACK/zgehrd.f
M       source/lib/LAPACK/zheev.f
M       source/lib/LAPACK/zhetd2.f
M       source/lib/LAPACK/zhetrd.f
M       source/lib/LAPACK/zhseqr.f
M       source/lib/LAPACK/zlacgv.f
M       source/lib/LAPACK/zlacpy.f
M       source/lib/LAPACK/zladiv.f
M       source/lib/LAPACK/zlahqr.f
M       source/lib/LAPACK/zlahrd.f
M       source/lib/LAPACK/zlange.f
M       source/lib/LAPACK/zlanhe.f
M       source/lib/LAPACK/zlanhs.f
M       source/lib/LAPACK/zlarf.f
M       source/lib/LAPACK/zlarfb.f
M       source/lib/LAPACK/zlarfg.f
M       source/lib/LAPACK/zlarft.f
M       source/lib/LAPACK/zlarfx.f
M       source/lib/LAPACK/zlascl.f
M       source/lib/LAPACK/zlaset.f
M       source/lib/LAPACK/zlasr.f
M       source/lib/LAPACK/zlassq.f
M       source/lib/LAPACK/zlatrd.f
M       source/lib/LAPACK/zlatrs.f
M       source/lib/LAPACK/zsteqr.f
M       source/lib/LAPACK/ztrevc.f
M       source/lib/LAPACK/zung2l.f
M       source/lib/LAPACK/zung2r.f
M       source/lib/LAPACK/zunghr.f
M       source/lib/LAPACK/zungql.f
M       source/lib/LAPACK/zungqr.f
M       source/lib/LAPACK/zungtr.f

------------------------------------------------------------------------
MCTDH84, svn-version 472, Fri, 08 Mar  2013  (dieter)  #################

1) Potfit cannot work with a sphFBR, an error message is now
   produced in peingabe.
2) HTML-docu updated, sphFBR is declared as deprecated.
3) patchlevel is set to 1.
4) This is internet version 8.4.8.1

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       doc/mctdh/trouble.html
M       source/geninwf/eininwf.F
M       source/include/versions.inc
M       source/potfit/peinbas.F
M       source/potfit/peingabe.F

------------------------------------------------------------------------
MCTDH84, svn-version 471, Thu, 07 Mar  2013  (dieter)  #################

1) A check on validity of arguments is implemented in elk_test_gen.
2) Bug fixed in zeiginwf.F . This bug was introduced in svn-381.
3) A warning is added to HTML-docu. FORTRAN cannot open a file twice.


Changed files (A=added, D=deleted; M=modified):
M       bin/elk_test_gen
M       doc/mctdh/input_docu.html
M       doc/mctdh/trouble.html
M       operators/h2o.J.sr.op
M       source/geninwf/eininwf.F
M       source/geninwf/zeiginwf.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 470, Tue, 26 Feb  2013  (dieter)  #################

1) Small bug-fixes in genaleg (genphi1.F). Thanks to Phillip Thomas.
2) Check in autospec implemented, iexp must not be .le. 0

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/autospec.F
M       source/geninwf/genphi1.F
M       source/include/versions.inc
M       source/propwf/runprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 467, Tue, 12 Feb  2013  (frank)  ##################

1) compare: Some compilers (e.g. gfortran >= 4.5) complain about
   I/O after EOF. Add BACKSPACE statements to fix this.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/compare.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 466, Mon, 11 Feb  2013  (frank)  ##################

1) potfit: The vpot generation has been parallelized (MPI). Available
   via "usempi" [RUN-SECTION]. See the HTML documentation for additional
   information and constraints.

2) If MPI is used, using the plain stop statement when errors are
   encountered may leave other MPI processes hanging. To avoid this
   one should call MPI_ABORT additionally. There is a new utility
   subroutine "stopnow" which will do just that. Several stop
   statements have been replaced by "call stopnow".

Changed files:
M       source/include/versions.inc
M       source/include/mpi.inc
M       source/mctdh/logdat.F
M       source/potfit/vecs.F
M       source/potfit/diagrs.F
M       source/potfit/direct.F
M       source/potfit/zeigpfit.F
M       source/potfit/peingutil.F
M       source/potfit/potfit.F
M       source/potfit/coeffs.F
A       source/potfit/mpi_pf.F
M       source/potfit/peingabe.F
M       source/potfit/peinrun.F
M       source/potfit/projeingabe.F
M       source/potfit/runpfit.F
M       source/potfit/getpes.F
A       source/lib/utilities/lazyflush.f
M       doc/potfit/input.html
M       install/Makefile
M       changelog

------------------------------------------------------------------------
MCTDH84, svn-version 462, Thu, 17 Jan  2013  (dieter)  #################

1) psi2ex84 did not work correctly if there were dummy DOFs. Fixed.

Changed files (A=added, D=deleted; M=modified):
M       bin/build_ipcmd
M       source/analyse/psi2ex.F
M       source/include/versions.inc
M       source/mctdh/psiutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 459, Sun, 06 Jan  2013  (dieter)  #################

1) build_ipcm now tries different compilers.

Changed files (A=added, D=deleted; M=modified):
A       bin/build_ipcmd
A       install/ipcmd/Makefile_GCC
A       install/ipcmd/Makefile_INTEL
A       install/ipcmd/Makefile_POSIX
A       install/ipcmd/Makefile_PathScale
D       install/ipcmd/Makefile
M       bin/compile
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 458, Tue, 01 Jan  2013  (dieter)  #################

1) A check is implemented to ensure that a systen Hamiltonian-Section
   is defined in the operator file.
2) The -I option did not determine relative paths correctly, fixed.
3) Default values of maxkoe, maxhtm, and maxhop increased to 16000.
4) The start time of the run is now written to the speed file.
5) New Run-Section keyword freeze implemented. (See docu).

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/genoper/heingabe.F
M       source/include/global.inc
M       source/include/maxkoe.inc
M       source/include/operdef.inc
M       source/include/psidef.inc
M       source/include/versions.inc
M       source/mctdh/eingutil.F
M       source/mctdh/einrun.F
M       source/mctdh/mctdh.F
M       source/mctdh/mdefault.F
M       source/propwf/daten.F
M       source/propwf/datout.F
M       source/propwf/initprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 456, Mon, 17 Dec  2012  (frank)  ##################

1) Ran mkdepend.

Ported from mctdh85:

2) Fix parallel builds (compile -j).
   Our build system, when run in parallel mode, will lead to parallel
   invocations of ar on the same archive file, which will result in
   incomplete our corrupt archives.  This is fixed by serializing all
   ar calls with the ipcmd utility.  This utility is not usually found
   on current systems, so its source code has been added.  The compile
   script will check for the presence of ipcmd, and if not found, attempt
   to build it.  If this is not successful, the user is given the option
   to do a non-parallel build instead.


Changed files (A=added, D=deleted; M=modified):
A       install/ipcmd
A       install/ipcmd/LICENSE
A       install/ipcmd/Makefile
A       install/ipcmd/README
A       install/ipcmd/ipcmd.c
M       bin/compile
M       install/Makefile
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 450, Thu, 29 Nov  2012  (dieter)  #################

1) Some small beautifications of the code, done when porting
   recent changes to mctdh85.1

Changed files (A=added, D=deleted; M=modified):
M       source/include/runprop.inc
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/propwf/integrat.F
M       source/propwf/logint.F
M       source/propwf/prop1.F

------------------------------------------------------------------------
MCTDH84, svn-version 445, Tue, 27 Nov  2012  (dieter)  #################

1) In RK8 parameters facdec and facint are set to 0.1 and 6.0,
   respectively. (previous values: 0.25, 8.0)
2) Two small additions to the guide. The first is on the integrator
   setting for improved relaxation, the second on how to choose the
   number of SPPs for potfit.
3) dcompile has two new options, -g and -b.
4) This is the internet version 8.4.8

Changed files (A=added, D=deleted; M=modified):
A       doc/guide/examples/noclpot.output
M       bin/phelp
M       doc/guide/examples/noclpot.inp
M       doc/guide/guide.bbl
M       doc/guide/include/integrate.tex
M       doc/guide/include/potfit.tex
M       doc/guide/include/running.tex
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       inputs/dh2.inp
M       inputs/mulpack_singleset.inp
M       install/dcompile
M       pinputs/noclpot.inp
M       source/genoper/htmsetup.F
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/mctdh/einsbas.F
M       source/propwf/rk8.F

------------------------------------------------------------------------
MCTDH84, svn-version 442, Thu, 15 Nov  2012  (dieter)  #################

1) An error estimate computed from neglected natural weights is
   printed to "output".
2) Some clean-up of potfit files.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/potfit/input.html
M       install/dcompile
M       source/analyse/showpot.F
M       source/include/versions.inc
M       source/lib/linear/rmlib.f
M       source/potfit/diagrs.F
M       source/potfit/direct.F
M       source/potfit/fiterr.F
M       source/potfit/fitin.F
M       source/potfit/iteration.F
M       source/potfit/peinoper.F
M       source/potfit/spenergy.F
M       source/potfit/vecs.F
M       source/potfit/wrfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 441, Wed, 31 Oct  2012  (markuss)  ################

1) Repaired path information to clusters when using POTFIT in
   'clusterbuild'
2) Repaired installation of symbolic link to 'clusterbuild'
   in compile script.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/python/clusters/clusterbuild_job.py
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 440, Tue, 30 Oct  2012  (markuss)  ################

1) Bugfix: Wrong scaling of mean and RMS values in npotminmax.

Changed files (A=added, D=deleted; M=modified):
M       source/analyse/npotminmax.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 439, Wed, 24 Oct  2012  (markuss)  ################

1) Combined some almost identical sections of code into new subroutines
2) Different timing counters for serial and parallel timings of summf
3) Some minor optimization of MPI communication

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       source/include/timing.inc
M       source/include/versions.inc
M       source/mctdh/timing.F
M       source/propwf/distributor.F
M       source/propwf/mpiprop.F
M       source/propwf/summf.F

------------------------------------------------------------------------
MCTDH84, svn-version 438, Fri, 19 Oct  2012  (markuss)  ################

1) Subroutine summf is now timed.
2) Keyword summf2 (default) in RUN-SECTION is allowed again
   for backwards compatibility
3) Small code beautifications

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/mctdh/timing.F
M       source/propwf/mfields.F
M       source/propwf/mpiprop.F
M       source/propwf/phihphi.F
M       source/propwf/summf.F

------------------------------------------------------------------------
MCTDH84, svn-version 437, Fri, 19 Oct  2012  (dieter)  #################

1) The op.log file is no longer created if "readoper" is set.
2) Some minor corrections.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/genoper/heingabe.F
M       source/genoper/logop.F
M       source/include/versions.inc
M       source/mctdh/eingutil.F
M       source/mctdh/timing.F

------------------------------------------------------------------------
MCTDH84, svn-version 436, Thu, 18 Oct  2012  (markuss)  ################

1) Optimized MPI communication in various subroutines
2) New subroutine mpisummf (mpi-parallel version of summf)
3) In RUN-SECTION: new argument 'no-summf' for keyword 'usempi'
   to supress usage of mpisummf
4) In RUN-SECTION: removed argument 'summf2' for keyword
   'usepthreads'. The former 'summf2' is now default but can be
   turned off with new keyword 'no-summf2'
5) Updated documentation

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/input_docu.html
M       source/include/mpi.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/mctdh/einrun.F
M       source/propwf/hlochphi.F
M       source/propwf/integrat.F
M       source/propwf/mfields.F
M       source/propwf/mpiprop.F
M       source/propwf/phihphi.F
M       source/propwf/prop1.F
M       source/propwf/runprop.F
M       source/propwf/summf.F

------------------------------------------------------------------------
MCTDH84, svn-version 435, Fri, 05 Oct  2012  (markuss)  ################

1) Bugfix for for reading options of the optcntrl keyword
2) Updated paths in optcntrl documentation.


Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/oct_docu.html
M       inputs/optcntrl/multi_target/acetylene_cnot/README
M       source/include/versions.inc
M       source/mctdh/einrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 434, Mon, 01 Oct  2012  (dieter)  #################

1) The keyword "quadphi" is removed.
2) Writing of the restart file is moved to before calling funk3,
   i.e is moved from output to propagatepsi (prop.F).


Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/include/runprop.inc
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/mctdh/mdefault.F
M       source/propwf/function.F
M       source/propwf/integrat.F
M       source/propwf/logint.F
M       source/propwf/output.F
M       source/propwf/prop.F
M       source/propwf/propcmfada.F

------------------------------------------------------------------------
MCTDH84, svn-version 433, Fri, 21 Sep  2012  (dieter)  #################

1) Keyword "nat-weights" and logical "leigval" removed (potfit).
2) Printout of "compile -h" corrected.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       doc/potfit/input.html
M       install/Makefile
M       source/include/channels.inc
M       source/include/pglobal.inc
M       source/include/versions.inc
M       source/potfit/diagrs.F
M       source/potfit/pdefault.F
M       source/potfit/peingutil.F
M       source/potfit/peinrun.F
M       source/potfit/projutil.F
M       source/potfit/spenergy.F
M       source/potfit/vecs.F

------------------------------------------------------------------------
MCTDH84, svn-version 431, Wed, 19 Sep  2012  (markuss)  ################

1) Bugfix for an array bound violoation (only occured when using
   parallelization and uncorrelated Hamiltonians).

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/propwf/calcha.F

------------------------------------------------------------------------
MCTDH84, svn-version 429, Tue, 11 Sep  2012  (frank)  ##################

1) compile: add support for versioned executables.
   Activated by setting versioned=1 in the compile script.

   By default, compile will overwrite the previous binaries.  Depending on
   the system, this can cause problems if there are still computations
   running that use the old binary -- the prime example is if the binaries
   are located on an NFS volume.  If versioned=1 is set, previous
   binaries will not be overwritten; instead the actual binary name will
   include a unique identifier, and a symlink is maintained which will
   point to the most recent binary.

   Of course, over time a lot of old versions will accumulate. The new
   option -C will remove all old executables which are no longer
   referenced by a symlink.  Example usage: compile -C all


Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 426, Thu, 06 Sep  2012  (frank)  ##################

1) projection: fix non-standard usage of max() with different kinds

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/potfit/projutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 425, Wed, 05 Sep  2012  (dieter)  #################

1) Unreferenced variables removed
2) Minor beautifications

Changed files (A=added, D=deleted; M=modified):
M       bin/plgen
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       source/analyse/rdcheck.F
M       source/analyse/vminmax.F
M       source/include/maxkoe.inc
M       source/include/operdef.inc
M       source/include/overlap.inc
M       source/include/versions.inc
M       source/mctdh/compdat.F
M       source/potfit/coeffs.F
M       source/potfit/directutil.F
M       source/potfit/getpes.F
M       source/potfit/potfit.F
M       source/potfit/projcalc.F
M       source/potfit/projutil.F
M       source/potfit/vecs.F
M       source/potfit/weights.F
M       source/propwf/autocorr.F

------------------------------------------------------------------------
MCTDH84, svn-version 424, Wed, 05 Sep  2012  (dieter)  #################

1) The performance of the "converged" keyword is slightly improved.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/include/versions.inc
M       source/mctdh/mdefault.F
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 423, Wed, 01 Aug  2012  (dieter)  #################

1) Some additional surfaces removed from compile.
2) Parameters re-set to PRCS values.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       source/include/maxkoe.inc
M       source/include/operdef.inc
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 421, Wed, 01 Aug  2012  (danielp)  ################

 1) Corrected format for cutnpot in potfit 'Requested....' from i2 to i4
 2) Problem lpesfile and lextpot or lmgpf Segmentation fault tries to build vpot
 3) For spenergy and cutalong for pes-file was not defined.
    In getpes defmuld looks for surface and it should be pes file
    Look subroutine 'write_pes_vpot'
 4) In documentation, in writecw section 'the file'.
 5) In documentation, in "Guidelines for Developers" in frame left
    (menu) include 'Memory Allocation' as link
 6) In vmininput, size of character variable buf increased from 80 to
    240 in order to allow long names
 7) If vcut(or soft) applied, cutalong apply vcut
    If vcut(or soft) applied, spenergy apply (soft)vcut
    Indicate that (as warning) in log files for cutalong...
    Indicate that (as warning) in log files for spenergy...
 8) Include the lsoftcutpes variable in phelp
 9) Avoid lcutpes simultaneously with lcutsoftpes
 10) Avoid rho file to be opened (in cfull) afterwards is not used
 11) lextpot checks whether ext-natpot and fdcoeff exist.
 12) MGPF relevant modification: if MGPF SPPs are lower than a certain
     thrs (epsilon dependent) then the corresponding vector is removed
     by a cutnpot like process, which means that the fdcoeff
     is reduced accordingly.
 13) showpot format (l.1361) had to be increased for VERY large grids

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/phelp
M       doc/code/guidelines_cont.html
M       doc/potfit/input.html
M       source/analyse/loadv2.F
M       source/analyse/prhosub.F
M       source/analyse/showpot.F
M       source/analyse/vminmax.F
M       source/genoper/asshop.F
M       source/genoper/heingabe.F
M       source/genoper/htmsetup.F
M       source/include/channels.inc
M       source/include/maxkoe.inc
M       source/include/operdef.inc
M       source/include/pglobal.inc
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/mctdh/iodvrdef.F
M       source/mctdh/mdefault.F
M       source/mctdh/rddvr.F
M       source/mctdh/rdnatpot.F
M       source/mctdh/rdoper.F
M       source/opfuncs/callanld.f
M       source/opfuncs/funcsrf.F
M       source/potfit/coeffs.F
M       source/potfit/direct.F
M       source/potfit/fitin.F
M       source/potfit/getpes.F
M       source/potfit/pdefault.F
M       source/potfit/peingutil.F
M       source/potfit/peinoper.F
M       source/potfit/peinrun.F
M       source/potfit/potfit.F
M       source/potfit/runpfit.F
M       source/potfit/spenergy.F
M       source/potfit/vecs.F
M       source/potfit/wrfit.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 420, Tue, 31 Jul  2012  (dieter)  #################

1) Bug fixed in flxinput.F
2) Minor changes to einpbas.F and callanld.f
3) Version number in documentation updated to 8.4.8

Changed files (A=added, D=deleted; M=modified):
M       bin/find235.py
M       doc/guide/guide.tex
M       doc/index.html
M       doc/latex/symtab.tex
M       doc/mctdh/changes_docu.html
M       source/analyse/flxinput.F
M       source/gendvr/einpbas.F
M       source/include/versions.inc
M       source/opfuncs/callanld.f

------------------------------------------------------------------------
MCTDH84, svn-version 418, Fri, 27 Jul  2012  (frank)  ##################

1) projection: New option "usempi" for running in a distributed-memory
   parallel fashion. See documentation. [run-section]

2) compile.cnf: remove -malign-double for mpi-gfortran

3) fix channel in warnmsg1 output

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/projection.html
M       install/Makefile
M       install/compile.cnf_be
M       install/compile.cnf_le
M       source/include/pglobal.inc
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/mctdh/logdat.F
M       source/potfit/peinrun.F
M       source/potfit/projection.F
M       source/potfit/projeingabe.F
M       source/potfit/projutil.F
M       source/potfit/runproj.F

------------------------------------------------------------------------
MCTDH84, svn-version 417, Wed, 25 Jul  2012  (frank)  ##################

(ported changes from mctdh85 r416)

1) Add a script "find235.py" for finding numbers (of grid points)
   suitable for the FFT that MCTDH uses.

2) compile: Delete old binaries instead of overwriting, to
   prevent "bus error" when NFS is involved.

Changed files (A=added, D=deleted; M=modified):
A       bin/find235.py
M       bin/compile
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 414, Wed, 25 Jul  2012  (frank)  ##################

1) projection: Add option lowmem [run-section] which avoids
   allocating the full grid. See documentation.
   This involved some heavy refactoring of the previous
   projection code.

2) Fix a linking problem with chnpot.

Changed files (A=added, D=deleted; M=modified):
M       doc/potfit/projection.html
M       install/Makefile
M       source/include/pglobal.inc
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/potfit/getpes.F
M       source/potfit/pdefault.F
M       source/potfit/peinrun.F
M       source/potfit/projcalc.F
M       source/potfit/projeingabe.F
M       source/potfit/projutil.F
M       source/potfit/runproj.F

------------------------------------------------------------------------
MCTDH84, svn-version 411, Wed, 11 Jul  2012  (dieter)  #################

1) Bug fixed in operinfo, continuation failed when using LMR operators.
2) Version increased to 8.4.8

Changed files (A=added, D=deleted; M=modified):
M       source/genoper/wroper.F
M       source/include/versions.inc
M       source/mctdh/rdoper.F
M       source/potfit/vecs.F


------------------------------------------------------------------------
MCTDH84, svn-version 409, Mon, 09 Jul  2012  (dieter)  #################

1) Option -lin added to autospec. If set, the box-filter g0 is replaced
   by a linear filter g(t) = 1 - t/T. The filter g1 and g2 are then
   replaced by linear combinations of the linear filter with cos or
   cos^2 filters, respectively. In plspec these filters are accessible
   as g3, g4, and g5.

2) Bug fixed in flux84. This bug, which was noted by Philipp D, occured
   when the -es option and a full projection was used.

3) Version increased to 8.4.7.1


Changed files (A=added, D=deleted; M=modified):
M       bin/plspec
M       doc/analyse/analyse_docu.html
M       source/analyse/autospec.F
M       source/analyse/flux.F
M       source/analyse/flxinput.F
M       source/analyse/flxprj.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 405, Wed, 06 Jun  2012  (dieter)  #################

1) New keyword print-npot added to operator-section.
   If print-npot is not given, now all npot lines except the first and
   the last one of each natpot are suppessed when writing the op.log file.
2) Some formats for printing to log file enlarged (e.g. maxkoe:)
3) Check implemented if KLeg/PLeg DOFs are combined.

Changed files (A=added, D=deleted; M=modified):
M       bin/mchangelog
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       source/analyse/crosscorr.F
M       source/analyse/rdacoeff.F
M       source/gendvr/einpbas.F
M       source/geninwf/chkinwf.F
M       source/genoper/einoper.F
M       source/genoper/logop.F
M       source/include/griddat.inc
M       source/include/operdef.inc
M       source/include/versions.inc
M       source/mctdh/iodvrdef.F
M       source/mctdh/iorst.F
M       source/mctdh/logdat.F
M       source/mctdh/mdefault.F

------------------------------------------------------------------------
MCTDH84, svn-version 400, Mon, 30 Apr  2012  (dieter)  #################

Some *.inp and *.op files added and documetation updated for "reflex".

Changed files (A=added, D=deleted; M=modified):
A       inputs/noreflex.inp
A       inputs/reflex_2s.inp
A       inputs/reflex_m.inp
A       inputs/reflex_p.inp
A       operators/noreflex.op
A       operators/reflex_2s.op
A       operators/reflex_m.op
A       operators/reflex_p.op
M       bin/plbrlx
M       doc/mctdh/input_docu.html
M       source/analyse/flxinput.F
M       source/geninwf/gencoeff.F
M       source/include/versions.inc
M       source/mctdh/einrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 399, Wed, 25 Apr  2012  (markuss)  ################

1) New option 'uplo' in analyse program rdacoeff for printing coeffs
   with small or large index. Updated HTML documentation accordingly.
2) Added description of previously undocumented input options used
   by the optcntrl script.
3) Small beautyfications in cluster-code.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/cluster_build.py
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       source/analyse/rdacoeff.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 397, Wed, 28 Mar  2012  (frank)  ##################

1) Some tuning for the Runge-Kutta integrators:
 - don't limit optimal stepsize by integration period
 - choose more optimistic parameters for Lund stabilization
   of stepsize after the initial step
 - allow larger changes in stepsize
 - RK8: update formula for error estimation exponent to
   the one found at:
   http://www.unige.ch/~hairer/prog/nonstiff/dop853.f

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/lib/ode/odesim/oded85.f
M       source/lib/ode/odesim/odedp5.f
M       source/propwf/rk5.F
M       source/propwf/rk8.F

------------------------------------------------------------------------
MCTDH84, svn-version 395, Tue, 27 Mar  2012  (markuss)  ################

1) New analyse program npotminmax plus HTML documentation.
2) Some bug fixes concerning weighted trajectories for clusters.
3) Replaced "ERROR" in warn-messages with "WARNING".
4) New subroutine cncntrblnk: concentrate multiple blanks
   in a string to one.
5) Removed a number of unused includes from subroutines.


Changed files (A=added, D=deleted; M=modified):
A       source/analyse/npmminp.F
A       source/analyse/npotminmax.F
A       source/include/npotminmax.inc
M       bin/python/clusters/clusterana_job.py
M       bin/python/clusters/clusterbuild_job.py
M       bin/python/clusters/clusterstat_job.py
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       source/include/versions.inc
M       source/lib/utilities/strutil.f
M       source/mctdh/einrun.F
M       source/mctdh/logdat.F
M       source/potfit/directutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 391, Fri, 16 Mar  2012  (dieter)  #################

1) When psi2ex was run with the option -ort and when multi-set states
   were present, output was wrong. Bug fixed.
2) psi2ex knows now the option -W. If set, the DVR-weights are removed
   from the WF. Works only when -ort is set. Docu of psi2ex updated.
3) Better handling of opname/oppath in einoper.F and heingabe.F

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/mcb
M       bin/mcb_utf
M       doc/analyse/analyse_docu.html
M       source/analyse/psi2ex.F
M       source/genoper/einoper.F
M       source/genoper/heingabe.F
M       source/include/versions.inc
M       source/mctdh/eingutil.F
M       source/mctdh/timing.F

------------------------------------------------------------------------
MCTDH84, svn-version 385, Mon, 20 Feb  2012  (dieter)  #################

1) Option -E added to showd1d. It shows the population of all grid-point
   over time. This may be used to plot electronic populations of
   single-set runs.
2) The consistency checks of rddvrdef (iodvrdef.F) and rdgrddef (iogrddef.F)
   are softend to allow that the DVRs of the system and a foreign restart
   file may differ in dummy DOFs. Chkdvr and chkgrd set to new values in
   zeiginwf, getpsi, and orthowf.
3) In logmem (logdat.F) summation of memory parts is now real*8
4) In sufinfo (funcsrf.F) computed goto is replaced by if...elseif
5) Vector-length of wvec (weights) corrected in iteration.F and fiterr.F
6) Script plpit has new options: -l (logarithmic) and -c (energy in cm-1).

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       bin/plpit
M       doc/analyse/analyse_docu.html
M       doc/mctdh/input_docu.html
M       install/Makefile
M       install/platform.cnf.def
M       source/analyse/showd1d.F
M       source/geninwf/getpsi.F
M       source/geninwf/orthowf.F
M       source/geninwf/zeiginwf.F
M       source/include/versions.inc
M       source/mctdh/einsbas.F
M       source/mctdh/iodvrdef.F
M       source/mctdh/iogrddef.F
M       source/mctdh/logdat.F
M       source/opfuncs/funcsrf.F
M       source/potfit/direct.F
M       source/potfit/fiterr.F
M       source/potfit/iteration.F
M       source/propwf/integrat.F
M       source/propwf/memprop.F
M       source/propwf/prop.F
M       source/propwf/prop1.F
M       source/propwf/propcmfada.F


------------------------------------------------------------------------
MCTDH84, svn-version 384, Thu, 09 Feb  2012  (markuss)  ################

1) Modified statistical analysis so that weighted trajectories
   can be used.
2) Updated documentation of statistical analysis.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/checkpes_job.py
M       bin/python/clusters/clusterana_job.py
M       bin/python/clusters/clusterstat_job.py
M       bin/python/clusters/clusterstat_runsec.py
M       doc/clusters/clusterstat_docu.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 382, Mon, 30 Jan  2012  (dieter)  #################

1) another small change to kgenhigher (getpsi.F)

Changed files (A=added, D=deleted; M=modified):
M       source/geninwf/getpsi.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 381, Tue, 24 Jan  2012  (dieter)  #################

1) Small adition in docu to keyword "symorb" (Init_WF)
2) Bug fixed in memory assignment (getpsi,zeiginwf,trafonat)
3) An if statement is added for idmode (getpsi line 1010)
4) Bug fixed in kgenhigher (getpsi.F)

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       source/geninwf/genpsi.F
M       source/geninwf/getpsi.F
M       source/geninwf/zeiginwf.F
M       source/include/versions.inc
M       source/propwf/trafonat.F

------------------------------------------------------------------------
MCTDH84, svn-version 380, Mon, 28 Nov  2011  (dieter)  #################

1)  "if (m.ne.modc)" changed to "if (m.ne.modc .or. lwrallevec)"
    in zeigpfit.F
2)  Gabor complained, that plstate did not work on his computer
    (it worked on our PCs). Problem fixed. This includes a
    modification of rdcheck.F
3)  A minor addition to input docu.

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       bin/pladwkb
M       bin/plstate
M       doc/mctdh/input_docu.html
M       source/analyse/rdcheck.F
M       source/include/versions.inc
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 378, Thu, 03 Nov  2011  (dieter)  #################

1) Small bug in plstate fixed. (Files were not deleted.)
2) This is the Internet Version 8.4.7

Changed files (A=added, D=deleted; M=modified):
M       bin/plstate
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 377, Thu, 03 Nov  2011  (dieter)  #################

1) All user-routines (install/user_surfdef,install/user_surfaces,
   opfuncs/usersrf.F, opfuncs/user1d.F) are re-set to default. (Sorry Dani)
2) Handling of user defined functions/surfaces impoved.
   (user1d.F, usersrf.F, hamilton.tex). Thanks to Letitia for help!


Changed files (A=added, D=deleted; M=modified):
M       doc/guide/guide.bbl
M       doc/guide/guide.tex
M       doc/guide/include/hamilton.tex
M       doc/guide/include/potfit.tex
M       doc/mctdh/changes_docu.html
M       install/user_surfaces
M       install/user_surfdef
M       source/include/versions.inc
M       source/opfuncs/user1d.F
M       source/opfuncs/usersrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 376, Mon, 31 Oct  2011  (dieter)  #################

1) New keyword twall and new option -twall. Similar to tcpu, but
   the run is stopped when the elapsed wall-time (real time) exceeds
   the specified time. Useful for parallelized runs.
2) New timing routine unixzeit. It returns the unix-time in seconds.
3) Memory allocation for projection84 improved.
4) Keyword "compact" removed from elk-tests.
5) mkdepend fixed and dependencies section in Makefile renewed.


Changed files (A=added, D=deleted; M=modified):
M       bin/elk_test_gen
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       elk_inputs/test10.inp
M       elk_inputs/test13.inp
M       elk_inputs/test14.inp
M       elk_inputs/test15.inp
M       elk_inputs/test22.inp
M       elk_inputs/test24.inp
M       elk_inputs/test25.inp
M       elk_inputs/test29.inp
M       install/Makefile
M       install/mkdepend
M       source/include/global.inc
M       source/include/versions.inc
M       source/lib/utilities/showtime.c
M       source/mctdh/eingutil.F
M       source/mctdh/einrun.F
M       source/mctdh/mdefault.F
M       source/mctdh/wrhtxt.F
M       source/potfit/fproj_alloc.c
M       source/potfit/getpes.F
M       source/potfit/potfit.F
M       source/potfit/projection.F
M       source/potfit/projutil.F
M       source/potfit/runproj.F
M       source/potfit/zeigpfit.F
M       source/propwf/chkprop.F
M       source/propwf/opendat.F
M       source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 375, Sun, 23 Oct  2011  (dieter)  #################

1) All real*4 variables removed from potfit directory
2) Some single precision routines moved from getpes.F to loadv2.F
   This (new) file is moved to analyse.
3) The spenergy stuff moved from getpes.F to the new file spenergy.F
4) chmod commands in eingutil.F slightly changed to allow longer path lengths
5) HTML docu of chnpot slightly improved.
6) install_mctdh slightly modified to allow longer path lengths.

Changed files (A=added, D=deleted; M=modified):
A       source/analyse/loadv2.F
A       source/potfit/spenergy.F
M       bin/compile
M       doc/analyse/analyse_docu.html
M       install/Makefile
M       install/install_mctdh
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/mctdh/eingabe.F
M       source/mctdh/eingutil.F
M       source/potfit/direct.F
M       source/potfit/fpot_alloc.c
M       source/potfit/fproj_alloc.c
M       source/potfit/getpes.F
M       source/potfit/pesfit.F
M       source/potfit/potfit.F
M       source/potfit/projection.F
M       source/potfit/runpfit.F
M       source/potfit/runproj.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 374, Fri, 21 Oct  2011  (danielp)  ################

1) Bug in sp-energy in the case of large grids fixed (memory allocation error)
2) Dimension value workdim2 in zeigpfit redefined as needed in getvfit and
   subsequent subroutines.
3) Dimension value vpotdim set up to 1 if(lspenergy) since primitive grid
   is not needed.
4) Several new real arrays added as arguments for subroutine getpes and its
   calls (runproj, runpfit)
5) Format of references for H3O2- subroutine and zpp coordinate corrected
   and modified (usersrf)
6) New (or previously not mentioned) arrays/variables documented in phelp:
   vvec, evec, loned
7) Several typos corrected.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       source/analyse/showpot.F
M       source/gendvr/wrdvr.F
M       source/include/versions.inc
M       source/lib/linear/op1lib.f
M       source/opfuncs/usersrf.F
M       source/potfit/direct.F
M       source/potfit/fitin.F
M       source/potfit/getpes.F
M       source/potfit/peinrun.F
M       source/potfit/pesfit.F
M       source/potfit/potfit.F
M       source/potfit/runpfit.F
M       source/potfit/runproj.F
M       source/potfit/zeigpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 373, Fri, 14 Oct  2011  (dieter)  #################

1) Bug fixed in memory allocation of chnpot.
2) Option -b added to showpot. (Writing of binary evec files).
3) "compact" removed from docu and input files.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/input_docu.html
M       inputs/p24+.inp
M       inputs/pyr24.inp
M       source/analyse/chninp.F
M       source/analyse/chnpot.F
M       source/analyse/rdfiles.F
M       source/analyse/showpot.F
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/propwf/einint.F

------------------------------------------------------------------------
MCTDH84, svn-version 372, Tue, 11 Oct  2011  (danielp)  ################

1) All references to dvr-ascii removed
2) Documentation changed accordingly
3) Logical variable lrundvrasc removed
4) Channel iextpot from unit 60 to unit 59
   Channel iprintrho from unit 61 to unit 60
   Channel ioutbin from unit 62 to unit 61

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       doc/potfit/input.html
M       source/gendvr/wrdvr.F
M       source/include/channels.inc
M       source/include/global.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/mctdh/einrun.F
M       source/potfit/peinrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 371, Mon, 10 Oct  2011  (danielp)  ################

1) Include file spenergy.inc removed and integer array isppoint defined in runpfit
2) Subroutines spenergypes (computes PES value for a sppoint) and spenergyfit
   (computes energy potfit value for a sppoint) defined in getpes
3) Timing for spenergypes (tspepes) and spenergyfit (tspefit) included in
   pglobal.inc, ptiming.F and printed in file timimng
4) Modified output formats in subroutines timing and readtim (timing.F)
5) Subroutine timeout if totcpu(t1).gt.0.03d0 changed to .gt.0.0d0
6) Documentation of sp-energy extended

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       doc/potfit/input.html
M       source/include/pglobal.inc
M       source/include/runpfit.inc
M       source/include/versions.inc
M       source/mctdh/timing.F
M       source/potfit/getpes.F
M       source/potfit/peinrun.F
M       source/potfit/ptiming.F

------------------------------------------------------------------------
MCTDH84, svn-version 370, Fri, 07 Oct  2011  (danielp)  #################

1) New potfit keyword sp-energy defined and documented
2) Variable ncallpeinbas defined in phelp
3) Variables lspenergy defined in phelp
4) Arrays igpoint and gpoint now documented in phelp
5) Typo correction (indeces -> indices) in index2coord, getpes, weights

Changed files (A=added, D=deleted; M=modified):
M       source/include/pglobal.inc
M       source/potfit/pdefault.F
M       source/potfit/directutil.F
M       source/potfit/direct.F
M       source/potfit/potfit.F
M       source/potfit/weights.F
M       source/potfit/peinrun.F
M       source/potfit/getpes.F
M       doc/potfit/input.html
M       bin/phelp

------------------------------------------------------------------------
MCTDH84, svn-version 369, Tue, 04 Oct  2011  (dieter)  #################

1) The "if [ -t 0 ]" test is (partly) removed from the lines written
   to the .bashrc by the install script. It was causing problems
   on batch systems.
2) rdgrid now knows the option -oc (one column). Useful for plotting.
3) "showpot84 -evec" now writes the grid-points to the evec file.
4) "*.pyc" excluded in mdiff.

Changed files (A=added, D=deleted; M=modified):
M       bin/mdiff
M       doc/analyse/analyse_docu.html
M       install/install_mctdh
M       source/analyse/rdgrid.F
M       source/analyse/showpot.F
M       source/include/showpot.inc
M       source/include/versions.inc
M       source/mctdh/iodvrdef.F

------------------------------------------------------------------------
MCTDH84, svn-version 368, Mon, 03 Oct  2011  (danielp)  ################

1) Typo 'contraced' -> 'contracted' corrected
2) Keyword rdnpot modified: natpot DVR and particle information
   written to output file (iout).
3) Bug in rdnpot fixed, nofiterr and rdnpot can now be combined.
4) Bug fixed cutnpot and rdnpot cannot be invoked simultaneously
5) Keyword cutnpot modified. Option cutnpot = npotpath included.
6) Potfit documentation (input.html) 'iteration-factor = R' HTML
   'no wrap' option included.
7) Potfit documentation (input.html) for cutnpot updated with new
   natpotname option included.
8) Removed old write(6,*) statement from wrfit
9) Integer formats (line 87 and line 90) in direct enlarged from i9 to i12

Changed files (A=added, D=deleted; M=modified):
M       source/include/pglobal.inc
M       source/include/operdef.inc
M       source/include/maxkoe.inc
M       source/include/global.inc
M       source/genoper/heingabe.F
M       source/genoper/zeigoper.F
M       source/potfit/wrfit.F
M       source/potfit/pdefault.F
M       source/potfit/direct.F
M       source/potfit/potfit.F
M       source/potfit/peinrun.F
M       source/potfit/runpfit.F
M       doc/potfit/input.html
M       doc/guide/include/potfit.tex

------------------------------------------------------------------------
MCTDH84, svn-version 367, Thu, 29 Sep  2011  (markuss)  ################

1) Updated HTML documentation of vminmax.
2) Minor bugfixes.

Changed files (A=added, D=deleted; M=modified):
M       bin/python/clusters/clusterstat_job.py
M       doc/analyse/analyse_docu.html
M       doc/clusters/clusterstat_docu.html
M       source/analyse/vminmax.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 366, Wed, 28 Sep  2011  (dieter)  #################

1) HTML documentation and phelp updated.
2) rdgrid now knows the option -s (suppress).
3) read/write channels re-defined to allow for larger
   numbers of files (Extern-DVR, readsrf, etc) to be read.
4) usersrf.F is re-set to its default version.


Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       doc/guide/guide.tex
M       doc/index.html
M       doc/mctdh/changes_docu.html
M       doc/potfit/input.html
M       source/analyse/rdgrid.F
M       source/analyse/suminp.F
M       source/analyse/sumrst.F
M       source/gendvr/einpbas.F
M       source/gendvr/init.F
M       source/geninwf/eininwf.F
M       source/geninwf/eininwf_util.F
M       source/geninwf/getpsi.F
M       source/geninwf/meminwf.F
M       source/geninwf/orthowf.F
M       source/geninwf/runinwf.F
M       source/geninwf/zeiginwf.F
M       source/genoper/runoper.F
M       source/include/channels.inc
M       source/include/global.inc
M       source/include/runinwf.inc
M       source/include/versions.inc
M       source/mctdh/default.F
M       source/opfuncs/funcsrf.F
M       source/opfuncs/usersrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 365, Tue, 27 Sep  2011  (danielp)  ################

1) Documentation improved (phelp, potfit/input.html, etc...).
2) Include files parameters restored to their PRCS values.
3) File dvr-ascii is NOT generated by default, but is now generated
   by new subroutine wrdvrascdef (wrdvr.F)

Changed files (A=added, D=deleted; M=modified):
M       bin/phelp
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       doc/potfit/input.html
M       source/analyse/showpot.F
M       source/gendvr/wrdvr.F
M       source/include/channels.inc
M       source/include/maxkoe.inc
M       source/include/operdef.inc
M       source/include/versions.inc
M       source/mctdh/einrun.F
M       source/mctdh/iodvrdef.F
M       source/opfuncs/usersrf.F
M       source/potfit/coeffs.F
M       source/potfit/peinrun.F

------------------------------------------------------------------------
MCTDH84, svn-version 364, Fri, 23 Sep  2011  (dieter)  #################

1) H3O2- surface removed.
2) opfuncs/usersrf.F replaced by original (default) version.
3) Some unused variables removed (POTFIT)


Changed files (A=added, D=deleted; M=modified):
D       source/surfaces/h3o2.pes3C.ifchcm.dat
D       source/surfaces/pes3c.f
M       bin/compile
M       doc/guide/guide.bbl
M       doc/guide/guide.tex
M       doc/mctdh/changes_docu.html
M       source/include/global.inc
M       source/include/versions.inc
M       source/opfuncs/usersrf.F
M       source/potfit/direct.F
M       source/potfit/getpes.F
M       source/potfit/peinoper.F
M       source/potfit/potfit.F
M       source/potfit/wrfit.F
M       source/surfaces/DEF_pes3c.f

------------------------------------------------------------------------
MCTDH84, svn-version 363, Fri, 23 Sep  2011  (danielp)  ################

New Keywords:
1) dvronly
The program generates the DVR files (ASCII and binary) and then stops.

2) nat-weights
The program generates the "nat-weights" ASCII file including the natural weights.

3) no-dcoeff
The computation of the D tensor is avoided.

4) nofiterr
Computation of errors disabled. Useful in large problems where the
vpot file is not available.

5) pes-file
Potfit is requested to read a pes file located at name (pesfilepath).
(Syntax: pes= pes-file{name}), where name refers to the working
directory as specififed in the RUN-SECTION. 'name' can be replaced by
a different directory path where the pes file is located.

6) printrho
The rho-ascii file including the density matrix values is generated.
For test purposes.

7) wrallevec
The density matrix for modc is computed and diagonalized. Then the
subroutine wrevecall writes the resulting natural potentials in the
evec (ASCII) and evecb (binary) files for all modes including modc.

Commands more useful for MGPF:
a) cutnpot
A previosly existing natpot file is read and the number of natural
potentials is reduced according to the choice in the NATPOT-SECTION
in the potfit input file. Internally, in wrfit.F, the array pdim
refers to the natpot read dimensions, whereas potdim referes
to the user requested dimensions.

b) rdnpot
A previously existing natpot file is read. Note that due to consistency
the DVR and grid definitions from the natpot file and the input file
must coincide.

c) fullcoarse
A full representation coarse calculation is requested.
Natural potentials for each mode/particle are written to binary files
cfullN (N-th mode in i2.2 fortran format).
Coarse grid is specified in external file coarseN (N-th mode in i2.2
fortran format). Note that the keyword 'external' has to be used in
the PRIMITIVE-BASIS-SET-SECTION.

d) onlydcoeff
Requests the computation of the contracted coefficient tensor on the
fine grid. D-tensor is written to the binary fdcoeff file.
Fine grid is specified in external file fineN (N-th mode in i2.2
fortran format). Note that the  keyword 'external' has to be used in
the PRIMITIVE-BASIS-SET-SECTION.

e) finemode
A fine grid calculation for mode N is requested (Syntax: finemode=N).
The natural potentials are computed on the corresponding fine grid and
written to the binary file fmodN (N-th mode in i2.2 fortran format).
Note that the keyword 'external' has to be used in the
PRIMITIVE-BASIS-SET-SECTION.

f) ext-natpot
Read natural potentials and contracted coefficients from the external
files ext-natpot and fdcoeff, respectively, and then build a natpot in
correct format. Note that due to the (expected) enormous grid size,
in this mode the vpot file is not built and hence no fitting error is
computed. If nevertheless the fitting error is desired, the keyword
genvpot should be added in the RUN-SECTION.

New surfaces:
H3O2- PES subroutine by Bowman and coworkers:
Reference: A. B. McCoy, X. Huang, S. Carter, and J. M. Bowman,
J. Chem. Phys. 123, (2005) 064317


Changed files (A=added, D=deleted; M=modified):
A      source/surfaces/DEF_pes3c.f
A      source/surfaces/h3o2.pes3C.ifchcm.dat
A      source/surfaces/pes3c.f
M      bin/phelp
M      doc/mctdh/changes_docu.html
M      install/Makefile
M      install/user_surfaces
M      install/user_surfdef
M      source/analyse/showpot.F
M      source/gendvr/einpbas.F
M      source/gendvr/wrdvr.F
M      source/include/channels.inc
M      source/include/global.inc
M      source/include/maxkoe.inc
M      source/include/operdef.inc
M      source/include/pglobal.inc
M      source/include/versions.inc
M      source/mctdh/default.F
M      source/mctdh/einrun.F
M      source/mctdh/iodvrdef.F
M      source/mctdh/rdoper.F
M      source/opfuncs/funcsrf.F
M      source/opfuncs/usersrf.F
M      source/potfit/coeffs.F
M      source/potfit/diagrs.F
M      source/potfit/direct.F
M      source/potfit/fiterr.F
M      source/potfit/getpes.F
M      source/potfit/iteration.F
M      source/potfit/pdefault.F
M      source/potfit/peinbas.F
M      source/potfit/peingutil.F
M      source/potfit/peinoper.F
M      source/potfit/peinrun.F
M      source/potfit/potfit.F
M      source/potfit/runpfit.F
M      source/potfit/runproj.F
M      source/potfit/vecs.F
M      source/potfit/vpotpars.F
M      source/potfit/wrfit.F
M      source/potfit/zeigpfit.F
M      source/surfaces/mysrf.f


------------------------------------------------------------------------
MCTDH84, svn-version 360, Tue, 13 Sep  2011  (dieter)  #################

1) Paths of python scripts corrected in mcb, mfind and getrsync1.
2) Small correction in HTML docu.
3) compile scripts updated (MCTDH_FLUSH_EXT="_lib" or gfortran)
4) dvrweights.f modified to avoid overflow when very long grids
   are used.
5) Parameters and formats adjusted in rdgrid.F
6) install_mctdh adjusted to allow longer path length.
7) peingutil.F  adjusted to allow longer path length.
8) In init1.F and showtime.c blancs removed and comments added.

Changed files (A=added, D=deleted; M=modified):
M       bin/mcb
M       bin/mcb_utf
M       bin/mfind
M       doc/mctdh/input_docu.html
M       doc/mctdh/mctdh_docu.html
M       install/AdvancedUser/getrsync1
M       install/compile.cnf_be
M       install/compile.cnf_benp
M       install/compile.cnf_lenp
M       install/install_mctdh
M       source/analyse/rdgrid.F
M       source/gendvr/init1.F
M       source/include/versions.inc
M       source/lib/utilities/dvrweights.f
M       source/lib/utilities/showtime.c
M       source/potfit/peingutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 359, Thu, 08 Sep  2011  (markuss)  ################

1) More convenient use of wildcards within definition of a cluster
   expansion.
2) Updated HTML documentation accordingly.
3) Minor bugfixes in Python code.

Changed files (A=added, D=deleted; M=modified):
M      bin/python/clusters/clusterana_job.py
M      bin/python/clusters/clusterbuild_job.py
M      bin/python/clusters/clusterstat_job.py
M      bin/python/clusters/clustertools.py
M      doc/clusters/clusterana_docu.html
M      doc/clusters/clusterbuild_docu.html
M      doc/clusters/clusterstat_docu.html
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 358, Fri, 19 Aug  2011  (dieter)  #################

1) *.pyc files excluded in mbackup, mdiff, mdircp, mkGpatch, mkMpatch,
   and getrsync1
2) Formats for sys-time changed in timing.F to avoid '***' output.

Changed files (A=added, D=deleted; M=modified):
M       bin/mbackup
M       bin/mdiff
M       bin/mdircp
M       bin/mkGpatch
M       bin/mkMpatch
M       bin/phelp
M       install/AdvancedUser/getrsync1
M       install/mctdhrc
M       source/include/versions.inc
M       source/mctdh/timing.F

------------------------------------------------------------------------
MCTDH84, svn-version 357, Thu, 18 Aug  2011  (markus)  #################

1) Changed options for ln command in compile script to short versions
   ('--symbolic --force' to '-sf') for compatibility with MAC OS X.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 356, Wed, 17 Aug  2011  (markuss)  ################

1) Corrected Typo in user's guide.

Changed files (A=added, D=deleted; M=modified):
M      doc/guide/examples/noclpot.inp
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 355, Sun, 14 Aug  2011  (frank)  ##################

1) removed operate1d from analyse compile targets (until the source is
   checked in)
2) optimized cdm_setup in mctdhrc: prevent searching unwanted pathes
3) add *.pyc to svn:ignore in .../python/clusters

Changed files (A=added, D=deleted; M=modified):
M       install/Makefile
M       install/mctdhrc
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 354, Tue, 02 Aug  2011  (dieter)  #################

1) Bug fixed in flux. Appeared when both options -O and -es are used.
2) plstate modified such that gnuplot stays active.

Changed files (A=added, D=deleted; M=modified):
M       bin/plgen
M       bin/plspeed
M       bin/plstate
M       doc/clusters/chkpes_docu.html
M       doc/clusters/clusterana_docu.html
M       doc/clusters/clusters_docu.html
M       doc/clusters/clusterstat_docu.html
M       doc/guide/guide.tex
M       doc/index.html
M       source/analyse/flux.F
M       source/analyse/flxinput.F
M       source/analyse/flxutils.F
M       source/analyse/showd1d.F
M       source/geninwf/eininwf.F
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 353, Mon, 01 Aug  2011  (markuss)  ################

1) Revision of the documentation of the tools related to the
   cluster-expansion.
2) Fixed links in OCT documentation
3) Bugfix in chkpes

Changed files (A=added, D=deleted; M=modified):
M      bin/python/clusters/checkpes_job.py
M      doc/clusters/chkpes_docu.html
M      doc/clusters/clusterana_docu.html
M      doc/clusters/clusterbuild_docu.html
M      doc/clusters/clusters_cont.html
M      doc/clusters/clusters_docu.html
M      doc/clusters/clusterstat_docu.html
M      doc/clusters/usersource_docu.html
M      doc/mctdh/oct_docu.html
M      source/analyse/auswutil.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 352, Tue, 26 Jul  2011  (frank)  ##################

1) documentation: add "Cygwin Hints" to sidebar
2) update svn:ignore properties on bin/ and bin/python/oct

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/gen_cont.html
M       source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 351, Tue, 26 Jul  2011  (frank)  ##################

1) updated documentation for using MCTDH in Cygwin
2) In Cygwin, clock_gettime is in libc, not in librt. Therefore, disable
   our generic clock_gettime if compiling under Cygwin.

Changed files (A=added, D=deleted; M=modified):
M       doc/mctdh/cygwin.html
M       source/include/versions.inc
M       source/propwf/DEF_librt.c

------------------------------------------------------------------------
MCTDH84, svn-version 350, Wed, 29 Jun  2011  (markuss)  ################

1) Added cluster-expansion related python tools. This includes:
   - statistical analysis ('clusterstat' and 'clusterana')
   - sampling of clusters on a DVR ('clusterbuild')
   - tool to test PES files generated by MCTDH ('chkpes').
 2) Added HTML documentation of these tools.
 3) Updated compile script for automatic link generation.
 4) Moved optimal control scripts to $MCTDH_DIR/bin/python/oct.

Changed files (A=added, D=deleted; M=modified):
A      bin/python/clusters
A      bin/python/clusters/IOFiles.py
A      bin/python/clusters/IOFortran.py
A      bin/python/clusters/checkpes_initsec.py
A      bin/python/clusters/checkpes_inp.py
A      bin/python/clusters/checkpes_job.py
A      bin/python/clusters/checkpes_runsec.py
A      bin/python/clusters/chkpes.py
A      bin/python/clusters/cluster_base.py
A      bin/python/clusters/cluster_build.py
A      bin/python/clusters/cluster_stat.py
A      bin/python/clusters/clusterana.py
A      bin/python/clusters/clusterana_coordsec.py
A      bin/python/clusters/clusterana_inp.py
A      bin/python/clusters/clusterana_job.py
A      bin/python/clusters/clusterana_runsec.py
A      bin/python/clusters/clusterbuild.py
A      bin/python/clusters/clusterbuild_expansionsec.py
A      bin/python/clusters/clusterbuild_inp.py
A      bin/python/clusters/clusterbuild_job.py
A      bin/python/clusters/clusterbuild_modessec.py
A      bin/python/clusters/clusterbuild_refsec.py
A      bin/python/clusters/clusterbuild_runsec.py
A      bin/python/clusters/clusterstat.py
A      bin/python/clusters/clusterstat_coordsec.py
A      bin/python/clusters/clusterstat_expansionsec.py
A      bin/python/clusters/clusterstat_inp.py
A      bin/python/clusters/clusterstat_job.py
A      bin/python/clusters/clusterstat_modessec.py
A      bin/python/clusters/clusterstat_refsec.py
A      bin/python/clusters/clusterstat_runsec.py
A      bin/python/clusters/clustertools.py
A      bin/python/clusters/mcontainers.py
A      bin/python/clusters/mctdh_pbassec.py
A      bin/python/clusters/mfilter.py
A      bin/python/clusters/minput.py
A      bin/python/clusters/mjob.py
A      bin/python/clusters/mmath.py
A      bin/python/clusters/mtools.py
A      bin/python/clusters/mversion.py
A      bin/python/clusters/parsingtools.py
A      bin/python/oct
A      bin/python/oct/README
A      bin/python/oct/defaultoct.py
A      bin/python/oct/krotovoct.py
A      bin/python/oct/mctdheingabe.py
A      bin/python/oct/mctdhinp.py
A      bin/python/oct/messages.py
A      bin/python/oct/octjob.py
A      bin/python/oct/octtools.py
A      bin/python/oct/optcntrl.py
A      bin/python/oct/setup.py
A      doc/clusters
A      doc/clusters/chkpes_docu.html
A      doc/clusters/clusterana_docu.html
A      doc/clusters/clusterbuild_docu.html
A      doc/clusters/clusters.html
A      doc/clusters/clusters_cont.html
A      doc/clusters/clusters_docu.html
A      doc/clusters/clusterstat_docu.html
A      doc/clusters/usersource_docu.html
D      bin/python/README
D      bin/python/defaultoct.py
D      bin/python/krotovoct.py
D      bin/python/mctdheingabe.py
D      bin/python/mctdhinp.py
D      bin/python/messages.py
D      bin/python/octjob.py
D      bin/python/octtools.py
D      bin/python/optcntrl.py
D      bin/python/setup.py
M      bin/compile
M      doc/index.html
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 348, Wed, 29 Jun  2011  (dieter)  #################

1) memory allocation of ortho84 fixed (Annika noted bug)
2) Weight #6 acts as a projector. Used for adproj.

Changed files (A=added, D=deleted; M=modified):
M       bin/compile
M       install/Makefile
M       install/install_mctdh
M       source/analyse/ortho.F
M       source/include/versions.inc
M       source/lib/linear/mtlib.f
M       source/potfit/weights.F


------------------------------------------------------------------------
MCTDH84, svn-version 345, Fri, 20 May  2011  (dieter)  #################

1) New option -C for plrlx. When this option is set, plrlx assumes a
   CDAV calculation and produces two plots: Re(E) and Im(E).
2) Small updates for imput documentation.
3) Plotting with logarithmic scale is improved for showd1d.
4) showsys can now be terminated by typing "q" or "quit" rather than "0".
5) Bug fixed in prop.F, wrong pointer when calling wrtrlxcdav which
   writes data for CDAV.
6) Bug fixed in cdavlib, relaxation=0 should now work
   (but relaxation=lock should still be preferred).
7) iLMR is now set to zero in mdefault rather than in heinterms.
   Additional operators were overwriting iLMR. (Bug noted by Keyvan).
8) hh.4d.inp and hh.4d.op added (4D Henon-Heiles, for testing CDAV).

Changed files (A=added, D=deleted; M=modified):
A      inputs/hh.4d.inp
A      operators/hh.4d.op
M      bin/mcb
M      bin/mcb_utf
M      bin/mcg
M      bin/mcg_utf
M      bin/plrlx
M      doc/mctdh/input_docu.html
M      inputs/block-rlx-hono.inp
M      inputs/hono.bdav.J.inp
M      install/mctdhrc
M      operators/hono.cos.op
M      operators/hono.op
M      source/analyse/crosscorr.F
M      source/analyse/overlap.F
M      source/analyse/plotutils.F
M      source/analyse/psi2ex.F
M      source/analyse/rdfiles.F
M      source/analyse/showd1d.F
M      source/genoper/heinterm.F
M      source/include/versions.inc
M      source/lib/ode/cdavlib.f
M      source/mctdh/mdefault.F
M      source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 344, Mon, 16 May  2011  (frank)  ##################

1) Fix input processing of projection84 (broken since r328).

Changed files (A=added, D=deleted; M=modified):
M       source/include/versions.inc
M       source/potfit/peinproj.F

------------------------------------------------------------------------
MCTDH84, svn-version 343, Fri, 29 Apr  2011  (dieter)  #################

LMR operators implemented. This allows for operators of the form

   d/dx * v(x,y) * d/dy

where (x,y) are in a combined mode. The syntax is:

modes  |  x    |  y    |  ...
const  |1L dq  |1&2M v  |2R dq |3 ...

Note that the LMR (left,middle,right) operators of one line
must operate on one combined mode exclusively.
There must be an L operator if there is an R one and vice versa.
There does not need to be a M operator.
Currently this does not work with natpots.


Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      doc/mctdh/ham_docu.html
M      source/genoper/findknum.F
M      source/genoper/heinsort.F
M      source/genoper/heinterm.F
M      source/genoper/heinutil.F
M      source/genoper/htmsetup.F
M      source/genoper/logop.F
M      source/genoper/zeigoper.F
M      source/include/operdef.inc
M      source/include/versions.inc
M      source/mctdh/mdefault.F
M      source/propwf/chkprop.F
M      source/propwf/hphi.F
M      source/propwf/zeigprop.F


-----------------------------------------------------------------------
MCTDH84, svn-version 342, Wed, 20 Apr  2011  (dieter)  #################

1) New options for showd1d: -skip and -r (re-normalize).
2) Some beautifications.
3) The install script writes now "if [ -t 0 ]; then ... ; fi"
   around the source command on the .bashrc. The MCTDH script is
   hence only sourced if a window is opened form a local terminal.
   This avoids ssh/scp problems.


Changed files (A=added, D=deleted; M=modified):
A      operators/h2o_cos.op
M      bin/compile
M      bin/plgen
M      inputs/hono.dav.inp
M      install/Makefile
M      install/install_mctdh
M      install/mkdepend
M      install/platform.cnf.csh.hd
M      operators/h2o_hb.op
M      source/analyse/adefault.F
M      source/analyse/showd1d.F
M      source/genoper/heinterm.F
M      source/include/aglobal.inc
M      source/include/versions.inc
M      source/propwf/function.F
M      source/propwf/hphi.F

------------------------------------------------------------------------
MCTDH84, svn-version 341, Fri, 01 Apr  2011  (frank)  ##################

Fixes for pthreads code:
1) change some C++ comments to C comments (fixes compilation on Tru64)
2) wrap sem_wait to catch and ignore EINTR (fixes SIGSTOP/SIGCONT
   failures observed on RedHat systems)

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/propwf/propwfwrap.c

------------------------------------------------------------------------
MCTDH84, svn-version 340, Mon, 28 Mar  2011  (markuss)  ################

1) Bugfix: subroutine 'assocdof' returned wrong dimension of
   sub-particle operators.
2) Bugfix: subroutine 'htmsetup' identified operators
   "Rf" and "Rfm" as zero.
3) Bugfix: Index underflow for some calculations with reflex
   (not critical).
4) Optimized memory allocation for calculations with natpots.

Changed files (A=added, D=deleted; M=modified):
M      source/genoper/htmsetup.F
M      source/genoper/wroper.F
M      source/include/versions.inc
M      source/mctdh/rdnatpot.F
M      source/mctdh/rdoper.F
M      source/propwf/function.F
M      source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 339, Mon, 28 Feb  2011  (dieter)  #################

1) Minor beautifications (done when merging with 85).
2) In datout added fsystime:  tcpu = fcputime(0)+fsystime(0)
   (CPU time in output file) to be consitent with speed-file.

Changed files (A=added, D=deleted; M=modified):
M      bin/compile
M      bin/mcb
M      bin/mcb_utf
M      source/analyse/overlap.F
M      source/genoper/zeigoper.F
M      source/include/versions.inc
M      source/lib/ode/csillib.f
M      source/lib/ode/sillib.f
M      source/propwf/datout.F
M      source/propwf/output.F
M      source/propwf/prop.F
M      source/propwf/prop1.F

------------------------------------------------------------------------
MCTDH84, svn-version 336, Fri, 25 Feb  2011  (dieter)  #################

1) If operators are detected as both hermitian and anti-hermitian
   they are now removed, as they are zero (i.e. smaller than tiny).
2) dcompile now removes the *.aux files after LaTeX compilation.

Changed files (A=added, D=deleted; M=modified):
M      install/dcompile
M      source/genoper/asshop.F
M      source/genoper/htmsetup.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 334, Thu, 24 Feb  2011  (frank)  ##################

1) Fix detection of "end-input".
2) Fix library routine dtxxyz. The first gridpoint had been forgotten.
Previous calculations with operator terms of htmtype=4 should be checked.

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/lib/linear/mtlib.f
M      source/mctdh/eingutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 333, Mon, 21 Feb  2011  (dieter)  #################

1) Some include files modified (C -> !, no continuation lines)
   to make them compatible with F90.

Changed files (A=added, D=deleted; M=modified):
M      source/include/aglobal.inc
M      source/include/channels.inc
M      source/include/compdat.inc
M      source/include/compdat1.inc
M      source/include/daten.inc
M      source/include/global.inc
M      source/include/griddat.inc
M      source/include/maxdim.inc
M      source/include/maxkoe.inc
M      source/include/maxsta.inc
M      source/include/psidef.inc
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 330, Sun, 20 Feb  2011  (dieter)  #################

1) There was still a bug in funcsrf.F, fixed.

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/opfuncs/funcsrf.F

------------------------------------------------------------------------
MCTDH84, svn-version 329, Sun, 20 Feb  2011  (dieter)  #################

1) PES hcn implemented in funcsrf.F (thanks to Daniel and Keyvan).
   Please also update addsurf (download addsurf.tgz from packages web site).
2) Some routine names changed in potof.f to avoid dublicate names.
3) operators/hcn.op fixed.
4) Some small beautifications.

Changed files (A=added, D=deleted; M=modified):
M      operators/hcn.op
M      source/analyse/flxutils.F
M      source/geninwf/opwf.F
M      source/geninwf/runinwf.F
M      source/include/versions.inc
M      source/opfuncs/funcsrf.F
M      source/opfuncs/potof.f
M      source/potfit/getpes.F
M      source/surfaces/DEF_hcn.f

------------------------------------------------------------------------
MCTDH84, svn-version 328, Wed, 16 Feb  2011  (frank)  ##################

1) Increase maximum size of "keywords" in MCTDH input from 64 to 200.
This was previously determined by parameter c3, but changing c3 has too
many side effects; new parameter name is maxkeylen. "Keywords" are all
tokens on MCTDH input lines and could very well contain filenames with
long pathnames, which are unavoidable on some systems.

Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      source/include/global.inc
M      source/include/vcglobal.inc
M      source/include/versions.inc
M      source/lib/utilities/einglib.f

------------------------------------------------------------------------
MCTDH84, svn-version 326, Fri, 14 Jan  2011  (dieter)  #################

1) Revision number corrected to "6" in doc/index.html and guide/guide.tex
2) Text of some error-messages corrected (incorrect include files were given)

Changed files (A=added, D=deleted; M=modified):
M      doc/guide/guide.tex
M      doc/index.html
M      source/gendvr/einpbas.F
M      source/genoper/runoper.F
M      source/include/versions.inc
M      source/mctdh/einrun.F
M      source/mctdh/rddvr.F
M      source/mctdh/timing.F

------------------------------------------------------------------------
MCTDH84, svn-version 325, Fri, 07 Jan  2011  (dieter)  #################

1) Some small updates of documentation.
2) This is the internet version 8.4.6

Changed files (A=added, D=deleted; M=modified):
M      doc/analyse/analyse_docu.html
M      doc/mctdh/changes_docu.html
M      doc/mctdh/input_docu.html
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 324, Wed, 05 Jan  2011  (frank)  ##################

1) flux: option to compute flux from spatial derivative

Changed files:
M      bin/phelp
M      doc/analyse/analyse_docu.html
M      source/analyse/flxutils.F
M      source/analyse/flxinput.F
M      source/analyse/flux.F
M      source/include/flux.inc
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 323, Mon, 03 Jan  2011  (dieter)  #################

1) 'set data style lines' replaced by 'set style data lines' in
   several pl-scripts and analyse routines no make gnuplot-4.4 happy.
2) Order of arguments in "receiver" corrected for joinpsi.F and diag.F


Changed files (A=added, D=deleted; M=modified):
M      bin/pladpop
M      bin/pladwkb
M      bin/plauto
M      bin/pleigval
M      bin/plfdfour
M      bin/plfdspec
M      bin/plflux
M      bin/plgen
M      bin/plgpop
M      bin/plpit
M      bin/plpweight
M      bin/plspeed
M      bin/plupdate
M      bin/plwtt
M      source/analyse/autospec.F
M      source/analyse/crosspec.F
M      source/analyse/diag.F
M      source/analyse/expect.F
M      source/analyse/joinpsi.F
M      source/analyse/pexpect.F
M      source/analyse/rdautoe.F
M      source/analyse/rdcheck.F
M      source/analyse/rdgpop.F
M      source/analyse/reflex.F
M      source/analyse/showd1d.F
M      source/analyse/showrst.F
M      source/analyse/showspf.F
M      source/analyse/sumspec.F
M      source/analyse/twprob.F
M      source/include/versions.inc



------------------------------------------------------------------------
MCTDH84, svn-version 321, Fri, 10 Dec  2010  (dieter)  #################

1) restart file is now written at the begin of output, not at end.
2) mfind has new options: -i, -e, dir. New script chdir.
3) Better check in cdm (mctdhrc) if the hash file alld is up to date.
4) The install_mctdh script writes less lines to .bashrc .
5) Bug fix in flxinput.F


Changed files (A=added, D=deleted; M=modified):
A      bin/chdir
M      bin/mfind
M      doc/analyse/analyse_docu.html
M      doc/guide/guide.bbl
M      doc/guide/guide.tex
M      doc/guide/include/tutorial.tex
M      install/install_mctdh
M      install/mctdhrc
M      source/analyse/flux.F
M      source/analyse/flxinput.F
M      source/include/versions.inc
M      source/propwf/output.F

------------------------------------------------------------------------
MCTDH84, svn-version 320, Tue, 30 Nov  2010  (dieter)  #################

1) Separate memory allocation for work2 and coeff in potfit.
2) Bug fixed in potfit: corr-weights were incorrectly computed in DOF
   rather than in mode order.
3) Unused variables maxcldim,sumcldim,cldim removed from runpfit.inc
4) showsys updated to treat sub-mode operators correctly.
5) "iz=0" added twice to vcham/symmetry.F
6) Minor beautifications in analyse routines.
7) Memory allocation of showpot updated.
8) Subr. f2mdecoder moved from analyse/auswutil.F to mctdh/getvgn.F

Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      doc/potfit/input.html
M      install/Makefile
M      source/analyse/adpop.F
M      source/analyse/adproj.F
M      source/analyse/aoverlap.F
M      source/analyse/auswutil.F
M      source/analyse/chnpot.F
M      source/analyse/crosscorr.F
M      source/analyse/dengen.F
M      source/analyse/di2ad.F
M      source/analyse/diag.F
M      source/analyse/edengen.F
M      source/analyse/expect.F
M      source/analyse/flux.F
M      source/analyse/fmat.F
M      source/analyse/joinpsi.F
M      source/analyse/maxpe.F
M      source/analyse/norm.F
M      source/analyse/ortho.F
M      source/analyse/overlap.F
M      source/analyse/pexpect.F
M      source/analyse/prhosub.F
M      source/analyse/psi2ex.F
M      source/analyse/psi2rst.F
M      source/analyse/rdacoeff.F
M      source/analyse/showd1d.F
M      source/analyse/showpot.F
M      source/analyse/showrst.F
M      source/analyse/showspf.F
M      source/analyse/showsys.F
M      source/analyse/sumrst.F
M      source/analyse/template.F
M      source/analyse/twopdens.F
M      source/analyse/twprob.F
M      source/analyse/vminmax.F
M      source/analyse/wfproj.F
M      source/genoper/wroper.F
M      source/include/runpfit.inc
M      source/include/sumrst.inc
M      source/include/versions.inc
M      source/mctdh/getvgn.F
M      source/mctdh/logdat.F
M      source/mctdh/psiutil.F
M      source/mctdh/rdoper.F
M      source/oct/efield.F
M      source/oct/fldop.F
M      source/potfit/coeffs.F
M      source/potfit/direct.F
M      source/potfit/fpot_alloc.c
M      source/potfit/fproj_alloc.c
M      source/potfit/potfit.F
M      source/potfit/runpfit.F
M      source/potfit/zeigpfit.F
M      source/vcham/symmetry.F
M      source/vcham/vchfit.F
M      source/vcham/vcplot.F

------------------------------------------------------------------------
MCTDH84, svn-version 319, Mon, 29 Nov  2010  (frank)  ##################

1) Increase possible length of mctdh84 command line to c5 (= 240).

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/mctdh/eingutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 318, Thu, 25 Nov  2010  (markuss)  ################

1) Fixed read/write operinfo: information about sub-mode operators
   (htmndof) was missing
2) vminmax: added options to run over trajectory (-t option) and to
   compare PES with ASCII file (-c option).
3) Moved subroutine getvgn to single file on source/mctdh/getvgn.F
4) Version increased to 8.4.6

Changed files (A=added, D=deleted; M=modified):
A      source/mctdh/getvgn.F
C      source/include/versions.inc
M      install/Makefile
M      source/analyse/auswutil.F
M      source/analyse/vminmax.F
M      source/genoper/heinutil.F
M      source/genoper/wroper.F
M      source/mctdh/rdoper.F
M      source/oct/fnceingabe.F

------------------------------------------------------------------------
MCTDH84, svn-version 317, Thu, 25 Nov  2010  (dieter)  #################

1) Memory assignment updated for all analyse|oct|vcham routines.
2) Bug fixed in adproj.F (writing fileversion to vpot file).
3) Inconsistency fixed for stopping a block improved relaxation
   calculation via keyword "converged".

Changed files (A=added, D=deleted; M=modified):
D      source/analyse/afl_alloc.c
M      bin/compile
M      install/Makefile
M      source/analyse/adpop.F
M      source/analyse/adproj.F
M      source/analyse/af_alloc.c
M      source/analyse/aoverlap.F
M      source/analyse/autospec.F
M      source/analyse/chninp.F
M      source/analyse/chnpot.F
M      source/analyse/convpsi.F
M      source/analyse/crosscorr.F
M      source/analyse/dengen.F
M      source/analyse/di2ad.F
M      source/analyse/diag.F
M      source/analyse/edengen.F
M      source/analyse/expect.F
M      source/analyse/flux.F
M      source/analyse/fmat.F
M      source/analyse/joinpsi.F
M      source/analyse/maxpe.F
M      source/analyse/norm.F
M      source/analyse/ortho.F
M      source/analyse/overlap.F
M      source/analyse/pexpect.F
M      source/analyse/prhosub.F
M      source/analyse/psi2ex.F
M      source/analyse/psi2rst.F
M      source/analyse/rdacoeff.F
M      source/analyse/showd1d.F
M      source/analyse/showpot.F
M      source/analyse/showrst.F
M      source/analyse/showspf.F
M      source/analyse/showsys.F
M      source/analyse/statepop.F
M      source/analyse/sumrst.F
M      source/analyse/template.F
M      source/analyse/twopdens.F
M      source/analyse/twprob.F
M      source/analyse/vminmax.F
M      source/analyse/wfproj.F
M      source/include/versions.inc
M      source/lib/ode/bdavlib.f
M      source/lib/ode/brdavlib.f
M      source/mctdh/logdat.F
M      source/oct/efield.F
M      source/oct/fldop.F
M      source/oct/jfunc.F
M      source/oct/xfrog.F
M      source/propwf/integrat_utils.F
M      source/propwf/mpibdav.F
M      source/propwf/mpibrdav.F
M      source/propwf/zeigprop.F
M      source/vcham/utils.F
M      source/vcham/vcf_alloc.c
M      source/vcham/vchfit.F
M      source/vcham/vcplot.F

------------------------------------------------------------------------
MCTDH84, svn-version 316, Fri, 19 Nov  2010  (dieter)  #################

1) The file "input" of POTFIT is made read-only (similar to MCTDH).
2) Integer overflow checked for ikrylov and ikryc in zeigprop.F
3) Allow to allocate more memory when generating the DVR file.

Changed files (A=added, D=deleted; M=modified):
M      bin/mcb_utf
M      doc/mctdh/changes_docu.html
M      doc/potfit/input.html
M      source/analyse/chnpot.F
M      source/gendvr/fd_alloc.c
M      source/geninwf/zeiginwf.F
M      source/include/versions.inc
M      source/mctdh/eingutil.F
M      source/mctdh/einsbas.F
M      source/mctdh/mctdh.F
M      source/potfit/peingutil.F
M      source/potfit/potfit.F
M      source/potfit/projection.F
M      source/propwf/prop1.F
M      source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 315, Sun, 14 Nov  2010  (dieter)  #################

1) Error message from chkprop if "orben" is set in "exact" calculation.
2) Better error message for readsrf from funcsrf.F
3) Bug fixed in getinwf (getpsi.F) which occured for "exact".
4) Bug fixed in runsil (integrat.F). SIL was not timed.
5) Block-Davidson with "rlxemin=.." performs now better, the
   treatment of already converged states was not optimal.
6) Bug fixed in flxprj. Filename following "read" can now be
   1-63 characters log. (Thanks to Lytitia for noting the bug).
7) Bug in flux fixed (iwtt file). Operator was not applied to Theta part.
8) caller -> callerl for: aoverlap,di2ad,flux,rdacoeff,sumrst,vminmax,wfproj.
9) sortmuld now detects if a muld potential fits on part of a mode (htmadof).

Changed files (A=added, D=deleted; M=modified):
M      changelog
M      doc/analyse/analyse_docu.html
M      doc/guide/include/analysis.tex
M      doc/mctdh/gen_docu.html
M      doc/mctdh/input_docu.html
M      doc/potfit/progdocu.html
M      source/analyse/adpop.F
M      source/analyse/adproj.F
M      source/analyse/aoverlap.F
M      source/analyse/crosscorr.F
M      source/analyse/dengen.F
M      source/analyse/di2ad.F
M      source/analyse/expect.F
M      source/analyse/flux.F
M      source/analyse/flxprj.F
M      source/analyse/flxutils.F
M      source/analyse/fmat.F
M      source/analyse/overlap.F
M      source/analyse/rdacoeff.F
M      source/analyse/showpot.F
M      source/analyse/showsys.F
M      source/analyse/sumrst.F
M      source/analyse/template.F
M      source/analyse/vminmax.F
M      source/analyse/wfproj.F
M      source/geninwf/getpsi.F
M      source/genoper/heinsort.F
M      source/genoper/memoper.F
M      source/include/flux.inc
M      source/include/psidef.inc
M      source/lib/ode/bdavlib.f
M      source/lib/ode/brdavlib.f
M      source/mctdh/einsbas.F
M      source/mctdh/logdat.F
M      source/mctdh/mdefault.F
M      source/opfuncs/funcsrf.F
M      source/propwf/chkprop.F
M      source/propwf/function.F
M      source/propwf/integrat.F
M      source/propwf/integrat_utils.F
M      source/propwf/logint.F
M      source/propwf/mfields.F
M      source/propwf/mpibdav.F
M      source/propwf/mpibrdav.F

------------------------------------------------------------------------
MCTDH84, svn-version 314, Fri, 12 Nov  2010  (frank)  ##################

1) fix exp damping in flux

Changed files (A=added, D=deleted; M=modified):
M      doc/analyse/analyse_docu.html
M      source/analyse/flxinput.F
M      source/analyse/flxutils.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 313, Fri, 12 Nov  2010  (frank)  ##################

1) twprob: fix numerical derivatives

Changed files (A=added, D=deleted; M=modified):
M      source/analyse/twprob.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 312, Fri, 12 Nov  2010  (frank)  ##################

1) mctdhrc: don't run cdm_setup immediately
2) twprob:
  - use numerical derivatives at edges of energy interval, not zero
  - change some output formats from F to G
  - fix reading of non-enerd files for energy distributions
3) flux:
  - add option -exp / keyword exp
  - change some output formats from F to G
  - update documentation


Changed files (A=added, D=deleted; M=modified):
M      doc/analyse/analyse_docu.html
M      install/mctdhrc
M      source/analyse/flxinput.F
M      source/analyse/flxutils.F
M      source/analyse/twprob.F
M      source/include/flux.inc
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 311, Fri, 12 Nov  2010  (frank)  ##################

1) InWF build section: fix parsing of sl0XXX parameter for Leg
2) joinpsi: stop with error code 1 in case of error.
   (This is needed to catch errors from scripts, and should be done
   for more/all analyse programs. Work in progress.)
3) mchangelog: use environment variable EDITOR if set.

Changed files (A=added, D=deleted; M=modified):
M      bin/mchangelog
M      source/analyse/joinpsi.F
M      source/geninwf/eininwf_util.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 310, Wed, 20 Oct  2010  (dieter)  #################

1)  hono.J.op corrected
2)  Error message implemented if potfit is used for 1D potentials.
3)  n2surf.pleg.inp added to inputs directory.
4)  Typos corrected in wrhtxt.F and chkinwf.F
5)  Description of readsrf in HTML-docu corrected.
6)  Bug in asshop.F fixed (line 610).
7)  Memory allocation (caller -> callerl) modified to allow to
    allocate more memory for: showpot, showsys, dengen, adproj,
    adpop and expect.


Changed files (A=added, D=deleted; M=modified):
A      inputs/n2surf.pleg.inp
M      bin/phelp
M      doc/latex/symtab.tex
M      doc/mctdh/ham_docu.html
M      doc/mctdh/input_docu.html
M      install/mctdh.profile.csh
M      operators/hono.J.op
M      source/analyse/adpop.F
M      source/analyse/adproj.F
M      source/analyse/dengen.F
M      source/analyse/expect.F
M      source/analyse/showpot.F
M      source/analyse/showsys.F
M      source/analyse/statepop.F
M      source/geninwf/chkinwf.F
M      source/genoper/asshop.F
M      source/genoper/heinsort.F
M      source/genoper/logop.F
M      source/genoper/wroper.F
M      source/include/versions.inc
M      source/mctdh/wrhtxt.F
M      source/opfuncs/funcsrf.F
M      source/potfit/potfit.F
M      source/potfit/runpfit.F

------------------------------------------------------------------------
MCTDH84, svn-version 309, Tue, 21 Sep  2010  (dieter)  #################

1) Additional checks in chkprop.
2) Some max-parameters in include files increased.
   maxkoe, maxhtm, maxhop: 2000 -> 9600
   maxrdf: 16 -> 64, maxpes: 24 -> 92
   maxham, maxmuld: 32 -> 64


Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      doc/mctdh/ham_docu.html
M      doc/mctdh/oct_docu.html
M      source/include/maxkoe.inc
M      source/include/operdef.inc
M      source/include/runoper.inc
M      source/include/versions.inc
M      source/propwf/chkprop.F
M      source/propwf/logint.F

------------------------------------------------------------------------
MCTDH84, svn-version 308, Thu, 16 Sep  2010  (markuss)  ################

1) Deleted old example inputs for optcntrl

Changed files (A=added, D=deleted; M=modified):
D      inputs/optcntrl/acetylene_cnot
D      inputs/optcntrl/acetylene_cnot/README
D      inputs/optcntrl/acetylene_cnot/ac_cnot.inp
D      inputs/optcntrl/acetylene_cnot/ac_cnot.op
D      inputs/optcntrl/acetylene_cnot/natpot
D      inputs/optcntrl/acetylene_cnot/natpot/ac_dip_R.dat
D      inputs/optcntrl/acetylene_cnot/natpot/ac_dip_d.dat
D      inputs/optcntrl/acetylene_cnot/natpot/ac_dipole_R.inp
D      inputs/optcntrl/acetylene_cnot/natpot/ac_dipole_d.inp
D      inputs/optcntrl/acetylene_cnot/natpot/ac_pot.dat
D      inputs/optcntrl/acetylene_cnot/natpot/ac_pot.inp
D      inputs/optcntrl/acetylene_cnot/states
D      inputs/optcntrl/acetylene_cnot/states/ac_system.op
D      inputs/optcntrl/acetylene_cnot/states/t00.inp
D      inputs/optcntrl/acetylene_cnot/states/t01.inp
D      inputs/optcntrl/acetylene_cnot/states/t10.inp
D      inputs/optcntrl/acetylene_cnot/states/t11.inp
D      inputs/optcntrl/hh_oct
D      inputs/optcntrl/hh_oct/hh_oct.inp
D      inputs/optcntrl/hh_oct/hh_oct.op
D      inputs/optcntrl/pyrazine
D      inputs/optcntrl/pyrazine/pyrazine.inp
D      inputs/optcntrl/pyrazine/pyrazine.op
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 307, Thu, 16 Sep  2010  (markuss)  ################

1) Populated example inputs for optcntrl

Changed files (A=added, D=deleted; M=modified):
A      inputs/optcntrl/README
A      inputs/optcntrl/multi_target
A      inputs/optcntrl/multi_target/hhel
A      inputs/optcntrl/multi_target/hhel/hhel.inp
A      inputs/optcntrl/multi_target/hhel/hhel.op
A      inputs/optcntrl/multi_target/hhnoel
A      inputs/optcntrl/multi_target/hhnoel/hhnoel.inp
A      inputs/optcntrl/multi_target/hhnoel/hhnoel.op
A      inputs/optcntrl/single_target
A  +   inputs/optcntrl/multi_target/acetylene_cnot
A  +   inputs/optcntrl/single_target/hh_oct
A  +   inputs/optcntrl/single_target/pyrazine
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 306, Thu, 16 Sep  2010  (markuss)  ################

1) Implementation of multi-target operators for optcntrl
2) Added example inputs to inputs/optcntrl/
3) Added keyword "usepack" for hamiltonians
   (electronic states and packets have a single combined index)
4) HTML docu updated

Changed files (A=added, D=deleted; M=modified):
A      inputs/optcntrl/README
A      inputs/optcntrl/multi_target
A      inputs/optcntrl/single_target
M      bin/python/defaultoct.py
M      bin/python/mctdheingabe.py
M      bin/python/mctdhinp.py
M      doc/mctdh/ham_docu.html
M      doc/mctdh/oct_docu.html
M      source/genoper/heinsort.F
M      source/genoper/heinterm.F
M      source/include/operdef.inc
M      source/include/versions.inc
M      source/mctdh/mdefault.F

------------------------------------------------------------------------
MCTDH84, svn-version 305, Mon, 13 Sep  2010  (dieter)  #################

1) Conversion-number au2ic updated in lexyy.l (mcalc).
2) rdacoeff knows now the option -max and prints number of
   coefficients with absolute value between thr and max.
3) Small bugs in rdcheck and autospec fixed.
4) Bug in rddvrdef (iodvrdef.F) fixed. (Thanks to Chris Meier
   who noted that something is going wrong).
5) HTML docu corrected.

Changed files (A=added, D=deleted; M=modified):
M      doc/analyse/analyse_docu.html
M      doc/guide/include/analysis.tex
M      doc/mctdh/input_docu.html
M      install/AdvancedUser/lexyy.l
M      source/analyse/autospec.F
M      source/analyse/rdacoeff.F
M      source/analyse/rdcheck.F
M      source/include/versions.inc
M      source/mctdh/iodvrdef.F

------------------------------------------------------------------------
MCTDH84, svn-version 304, Tue, 10 Aug  2010  (dieter)  #################

1) Memory allocation for DAV and cDAV changed (now using ikryc)
   to allow twice as many memory to be allocated (more than 64 GB).

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/propwf/integrat.F
M      source/propwf/mpiprop.F
M      source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 303, Tue, 10 Aug  2010  (frank)  ##################

1) fix compilation of sumspec (ymin is now in aglobal.inc)

Changed files (A=added, D=deleted; M=modified):
M      source/analyse/sumspec.F

------------------------------------------------------------------------
MCTDH84, svn-version 302, Tue, 10 Aug  2010  (frank)  ##################

1) mcb: add option -V for vim
2) plenerd: add automatic energy shift
3) showd1d: add option -z to set lower y bound
4) twprob: add more options for damping the crosscorr.function

Changed files (A=added, D=deleted; M=modified):
M      bin/mcb
M      bin/phelp
M      bin/plenerd
M      source/analyse/showd1d.F
M      source/analyse/twprob.F
M      source/include/aglobal.inc
M      source/include/twprob.inc

------------------------------------------------------------------------
MCTDH84, svn-version 301, Thu, 29 Jul  2010  (frank)  ##################

1) add options -E (energy shift) and -l (log.scale) to plenerd

Changed files (A=added, D=deleted; M=modified):
M      bin/plenerd

------------------------------------------------------------------------
MCTDH84, svn-version 300, Fri, 16 Jul  2010  (dieter)  #################

1) No summation of electronic operators is "reflex" is set.
2) Options -nofs and -noev in rdcheck and statepop.
3) Better handling of integer overflow when allocating memory.
   More memory allowed for genoper (and propwf).


Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      source/analyse/mmemtest.c
M      source/analyse/rdcheck.F
M      source/analyse/statepop.F
M      source/geninwf/fi_alloc.c
M      source/genoper/fo_alloc.c
M      source/genoper/heinsort.F
M      source/include/versions.inc
M      source/mctdh/einrun.F
M      source/mctdh/mctdh.F
M      source/propwf/fp_alloc.c

------------------------------------------------------------------------
MCTDH84, svn-version 299, Mon, 05 Jul  2010  (dieter)  #################

1) Small bugs in einsbas and funk1 fixed.
2) Check implemented that initial Psi and DtPsi A-vectors are real for RDAV.
3) Check implemented that initial SPFs are real for RDAV (and RRDAV).
4) Check implemented that FFT cannot be used for RDAV (and RRDAV).

Changed files (A=added, D=deleted; M=modified):
M      source/include/versions.inc
M      source/lib/ode/brdavlib.f
M      source/lib/ode/rdavlib.f
M      source/mctdh/einsbas.F
M      source/propwf/chkprop.F
M      source/propwf/daten.F
M      source/propwf/function.F
M      source/propwf/prop.F

------------------------------------------------------------------------
MCTDH84, svn-version 297, Tue, 29 Jun  2010  (dieter)  #################

1) g77 -> gfortran in platform.cnf.hd
2) feb, meb, fpb, mpb, mkoe written to log and op.log
3) Bug fixed in funka2 (meb may not be set, reflex)
4) The input file (iop=iin) cannot be read in wroptit when the intel
   compiler is used. Closing and again opening the file fixes this
   strange problem.


Changed files (A=added, D=deleted; M=modified):
M      install/platform.cnf.hd
M      source/genoper/heinpara.F
M      source/genoper/logop.F
M      source/genoper/wroper.F
M      source/include/versions.inc
M      source/lib/utilities/einglib.f
M      source/propwf/function.F

------------------------------------------------------------------------
MCTDH84, svn-version 296, Fri, 25 Jun  2010  (dieter)  #################

1) flux now writes the iwtt file which contains the integral over wtt.
2) flux and wfproj can now handle WF with identical particles ("id").
3) Some small bugs in flux fixed.
4) Option -h added to vcplot and vchfit.
5) correlated weights in potfit are now stored in a packed mode.
6) extra allocation for vvec (potfit)
7) default buffer size in potfit increased from 64 MB to 256 MB.
8) This is the internet version 8.4.5 !

Changed files (A=added, D=deleted; M=modified):
A      inputs/c2h4.blk.rel.inp
A      inputs/c2h4.prop.inp
A      operators/c2h4.op
M      bin/phelp
M      doc/analyse/analyse_docu.html
M      doc/mctdh/changes_docu.html
M      doc/potfit/input.html
M      inputs/h2surf.inp
M      inputs/hono.bdav.J.inp
M      install/install_mctdh
M      source/analyse/flux.F
M      source/analyse/flxinput.F
M      source/analyse/flxprj.F
M      source/analyse/flxutils.F
M      source/analyse/fmat.F
M      source/analyse/rdfiles.F
M      source/analyse/showsys.F
M      source/analyse/suminp.F
M      source/analyse/wfproj.F
M      source/include/channels.inc
M      source/include/flux.inc
M      source/include/pglobal.inc
M      source/include/runpfit.inc
M      source/include/versions.inc
M      source/mctdh/default.F
M      source/potfit/diagrs.F
M      source/potfit/direct.F
M      source/potfit/directutil.F
M      source/potfit/fiterr.F
M      source/potfit/fpot_alloc.c
M      source/potfit/getpes.F
M      source/potfit/iteration.F
M      source/potfit/pdefault.F
M      source/potfit/peincorwei.F
M      source/potfit/peingabe.F
M      source/potfit/potfit.F
M      source/potfit/ptiming.F
M      source/potfit/runpfit.F
M      source/potfit/zeigpfit.F
M      source/propwf/mpibdav.F
M      source/propwf/mpidavut.F
M      source/vcham/vchfit.F
M      source/vcham/vcplot.F

------------------------------------------------------------------------
MCTDH84, svn-version 295, Thu, 17 Jun  2010  (michael)  #################

1) The bdav routine (block relaxation for hermitian Hamiltonians)
   is now mpi parallel. It still cannot work with a preconditioner.

Changed files (A=added, D=deleted; M=modified):
M       source/propwf/mpibdav.F
M       source/propwf/mpibrdav.F
M       source/propwf/mpidavut.F
M       source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 294, Sun, 30 May  2010  (dieter)  #################

1) reflex now treads the Sn&m operators more coveniently.
2) split-rst is now possible for geniwf runs.
3) Bug fixed in Makefile (flux, thanks to Annika).
4) showpot option -contr writes the contracted natpot terms to file.
5) Bug fixed in funcsrf.F (cpp, cmm).

Changed files (A=added, D=deleted; M=modified):
M       bin/mdiff
M       bin/phelp
M       doc/analyse/analyse_docu.html
M       doc/mctdh/changes_docu.html
M       doc/mctdh/input_docu.html
M       install/Makefile
M       source/analyse/showpot.F
M       source/geninwf/runinwf.F
M       source/include/showpot.inc
M       source/include/versions.inc
M       source/opfuncs/funcsrf.F
M       source/propwf/function.F
M       source/propwf/mpiprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 292, Sun, 23 May  2010  (dieter)  #################

1) reflex works now also with block-relaxation (BRDAV).
2) getpes and getinwf on getpes.F updated. (making some elk-tests fail)
3) rdacoeff knows now the options -t and -at.
4) Strategy for transforming to energy-orbitals is slightly changed.

Changed files (A=added, D=deleted; M=modified):
M      bin/compile
M      bin/mbackup
M      bin/mdiff
M      bin/mdircp
M      bin/mkGpatch
M      bin/phelp
M      doc/analyse/analyse_docu.html
M      doc/mctdh/input_docu.html
M      install/Makefile
M      source/analyse/crosscorr.F
M      source/analyse/rdacoeff.F
M      source/geninwf/eininwf_util.F
M      source/geninwf/gencoeff.F
M      source/geninwf/getpsi.F
M      source/geninwf/zeiginwf.F
M      source/include/global.inc
M      source/include/runprop.inc
M      source/include/versions.inc
M      source/lib/ode/brdavlib.f
M      source/mctdh/eingutil.F
M      source/mctdh/einrun.F
M      source/mctdh/einsbas.F
M      source/mctdh/rddvr.F
M      source/mctdh/timing.F
M      source/propwf/chkprop.F
M      source/propwf/datout.F
M      source/propwf/density.F
M      source/propwf/integrat.F
M      source/propwf/logint.F
M      source/propwf/mpibrdav.F
M      source/propwf/orben.F
M      source/propwf/output.F
M      source/propwf/prop.F
M      source/propwf/trafonat.F
M      source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 291, Mon, 10 May  2010  (dieter)  #################

1) Reflex (U. Manthes trick for malonaldehyde) now works
   for rrDAV without wasting memory (el/packets).

Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      doc/latex/symtab.tex
M      install/dcompile
M      source/genoper/asshop.F
M      source/genoper/einoper.F
M      source/genoper/heinsort.F
M      source/genoper/zeigoper.F
M      source/include/versions.inc
M      source/lib/ode/rdavlib.f
M      source/opfuncs/funcgrd.f
M      source/propwf/chkprop.F
M      source/propwf/function.F
M      source/propwf/hphi.F
M      source/propwf/integrat.F
M      source/propwf/integrat_utils.F
M      source/propwf/mpiprop.F
M      source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 290, Fri, 07 May  2010  (dieter)  #################

1) symcv must be saved by savecsys, fixed.
2) several minor corrections.

Changed files (A=added, D=deleted; M=modified):
M      bin/phelp
M      source/geninwf/eininwf.F
M      source/geninwf/runinwf.F
M      source/genoper/heinterm.F
M      source/include/compdat.inc
M      source/include/runprop.inc
M      source/include/versions.inc
M      source/lib/utilities/showtime.c
M      source/mctdh/compdat.F
M      source/mctdh/einrun.F
M      source/mctdh/mdefault.F
M      source/mctdh/timing.F
M      source/propwf/prop.F
M      source/propwf/prop1.F

------------------------------------------------------------------------
MCTDH84, svn-version 285, Mon, 03 May  2010  (dieter)  #################

1) autospec checks now that times on input file (auto) are equally spaced.
2) sumspec now knows the option -n. Useful if files have different lengths.
3) "fast" now works with continuation. mdim written to oper file.
4) Real time usage is now written to speed file.
5) Bug fixed in timing file, continuation did not work correctly.


Changed files (A=added, D=deleted; M=modified):
M      source/analyse/autospec.F
M      source/analyse/sumspec.F
M      source/genoper/wroper.F
M      source/include/versions.inc
M      source/lib/utilities/showtime.c
M      source/mctdh/rdoper.F
M      source/mctdh/timing.F
M      source/propwf/daten.F

------------------------------------------------------------------------
MCTDH84, svn-version 284, Fri, 30 Apr  2010  (dieter)  #################

1) Bug in findknum fixed, htmtype 9 or 10 must not set lcap.
2) Bug in logop fixed, htmtype 9 or 10 must not set lhamc.
3) symcv is now written/read via wrpsidef/rdpsidef (iopsidef.F)
4) Check on intorder in chkprop (must be smaller then A-vector).
5) Some cleaning-up in dav-routines.
6) autoblock works now for fermions as well.
7) "export LC_ALL=C" set in several scripts.


Changed files (A=added, D=deleted; M=modified):
M      bin/allprogs
M      bin/compile
M      bin/mcl
M      bin/mdircp
M      bin/mkMpatch
M      bin/pleigval
M      bin/plfdfour
M      bin/plfdspec
M      bin/plpweight
M      source/analyse/overlap.F
M      source/geninwf/runinwf.F
M      source/genoper/findknum.F
M      source/genoper/logop.F
M      source/include/runprop.inc
M      source/include/versions.inc
M      source/lib/ode/bdavlib.f
M      source/lib/ode/brdavlib.f
M      source/lib/ode/davlib.f
M      source/lib/ode/davutils.f
M      source/lib/ode/rdavlib.f
M      source/mctdh/eingutil.F
M      source/mctdh/einrun.F
M      source/mctdh/iopsidef.F
M      source/mctdh/iorst.F
M      source/mctdh/mdefault.F
M      source/propwf/chkprop.F
M      source/propwf/integrat.F
M      source/propwf/mpibdav.F
M      source/propwf/mpibrdav.F
M      source/propwf/mpirdav.F
M      source/propwf/prop.F
M      source/propwf/prop1.F
M      source/propwf/propcmfada.F
M      source/propwf/zeigprop.F


------------------------------------------------------------------------
MCTDH84, svn-version 281, Thu, 01 Apr  2010  (dieter)  #################

1) Small bug fixed for flux. Error message was incorrect.
2) The file "input" is made read-only.

Changed files (A=added, D=deleted; M=modified):
M      doc/mctdh/input_docu.html
M      source/analyse/flxinput.F
M      source/include/versions.inc
M      source/mctdh/eingutil.F

------------------------------------------------------------------------
MCTDH84, svn-version 280, Thu, 01 Apr  2010  (frank)  ##################

1) mchangelog: set locale to "C" for uniform date format, and to avoid
   non-ASCII strings in versions.inc

Changed files (A=added, D=deleted; M=modified):
M      bin/mchangelog
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 278, Mi, 31 Mar  2010  (dieter)  #################

1) rdsteps fixed, did not work properly for block-davidson.
2) precon must be smaller than adim, this is now checked.
3) flux84 now knows the option -Mb (similar to autospec).

Changed files (A=added, D=deleted; M=modified):
M      bin/mchangelog
M      bin/mfind
M      doc/analyse/analyse_docu.html
M      source/analyse/flxinput.F
M      source/analyse/flxutils.F
M      source/analyse/rdsteps.F
M      source/geninwf/runinwf.F
M      source/include/flux.inc
M      source/include/versions.inc
M      source/propwf/chkprop.F
M      source/propwf/integrat.F

------------------------------------------------------------------------
MCTDH84, svn-version 276, Mo, 29 Mar  2010  (dieter)  #################

1) More checks on forbidden operators in renterm (heinterm.F).
2) New input and operator files for HONO.

Changed files (A=added, D=deleted; M=modified):
A      inputs/hono.bdav.J.inp
A      operators/hono.J.op
A      operators/hono.T.op
M      doc/mctdh/input_docu.html
M      operators/hono.cos.op
M      source/gendvr/einpbas.F
M      source/genoper/heinterm.F
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 275, Wed, 24 Mar  2010  (dieter)  #################

1) davlib.f split into dvalib and cdavlib.
2) BDAV (hermitian block improved relaxation is now
   working, except for MPI parallelization.

Changed files (A=added, D=deleted; M=modified):
A      source/lib/ode/cdavlib.f
M      bin/mchangelog
M      bin/mhelp
M      inputs/hono.inp
M      install/Makefile
M      source/include/operdef.inc
M      source/include/versions.inc
M      source/lib/ode/bdavlib.f
M      source/lib/ode/brdavlib.f
M      source/lib/ode/davlib.f
M      source/propwf/getdiagonal.F
M      source/propwf/integrat.F
M      source/propwf/mpibdav.F
M      source/propwf/prop.F
M      source/propwf/zeigprop.F

------------------------------------------------------------------------
MCTDH84, svn-version 270, Fri, 19 Mar  2010  (dieter)  #################

1) integrat.F split into integrat.F and integrat_utils.F .

2) Routines  bdavlib.f and mpibdav.F renamed to
   brdavlib.f and mpibrdav.F. The new routines
   bdavlib.f and mpibdav.F are for block improved relaxation
   with hermtitian Hamiltonians. This code is NOT working yet!

3) Revision increased to 5 (8.4.5)

Changed files (A=added, D=deleted; M=modified):
A      source/lib/ode/brdavlib.f
A      source/propwf/integrat_utils.F
A      source/propwf/mpibrdav.F
M      doc/guide/guide.tex
M      doc/index.html
M      install/Makefile
M      install/mctdhrc
M      source/geninwf/eininwf.F
M      source/geninwf/eininwf_util.F
M      source/include/global.inc
M      source/include/timing.inc
M      source/include/versions.inc
M      source/lib/ode/bdavlib.f
M      source/lib/ode/davutils.f
M      source/mctdh/logdat.F
M      source/mctdh/mctdh.F
M      source/mctdh/mdefault.F
M      source/mctdh/timing.F
M      source/propwf/fp_alloc.c
M      source/propwf/getdiagonal.F
M      source/propwf/integrat.F
M      source/propwf/mpibdav.F
M      source/propwf/mpidavut.F
M      source/propwf/mpiprop.F
M      source/propwf/prop.F
M      source/propwf/prop1.F
M      source/propwf/propcmfada.F
M      source/propwf/runprop.F
M      source/propwf/zeigprop.F


------------------------------------------------------------------------
MCTDH84, svn-version 266, Thu, 11 Mar  2010  (dieter)  #################

1) There is now a directory bin/binary which contains the platform
   directories e.g.: i686 x86_64 alpha. After update (merge) please
   source .bashrc (or install/mctdh.profile which is sourced by
   .bashrc) to set a correct PATH variable. Then create bin/binary
   and move all platform directories to binary. Alternatively
   remove the platform directories from bin/ and run "compile all".
   It will be fast as it only links.

2) Some obsolete files removed.

3) exclude settings updated (bin/binary) in mdiff, etc.

4) The script mchangelog is added to bin/


Changed files (A=added, D=deleted; M=modified):
A      bin/mchangelog
D      ProjectHeader
D      mctdhall.prj
D      source/include/vcversions.inc
M      bin/compile
M      bin/mbackup
M      bin/mdiff
M      bin/mdircp
M      bin/mkGpatch
M      bin/mkMpatch
M      install/mctdh.profile
M      install/mctdhrc
M      source/include/versions.inc

------------------------------------------------------------------------
MCTDH84, svn-version 263, Wed, 10 Mar  2010  (dieter)  #################

1) versions.inc and wrversion.F modified such that the
   svn-version number now appears under "mctdh84 -ver"

2) Operator file hono.cos.J.op added (from Fabien).


Changed files:
 source/include/versions.inc
 source/analyse/rdgpop.F
 source/mctdh/wrversion.F
 changelog
Added file:
 operators/hono.cos.J.op

------------------------------------------------------------------------
mctdhall 84.98  Fri, 19 Feb  2010  (dieter)  ###########################

1) Output to file changed such that gnuplot does not quit if the density
   is zero (for -l option only).
2) Minor corrections for H2H2.inp and mdircp.

Changed files:
  bin/mdircp
  inputs/H2H2.inp
  source/analyse/showd1d.F

------------------------------------------------------------------------
mctdhall 84.97  Tue, 16 Feb  2010  (dieter)  ###########################

1) Small fixes for handling the stop file.
2) The analyse routines crosscorr84, overlap84 and psi2ex84
   can now use more memory. For this there is a new C-routine,
   "callerl" which is located on source/analyse/afl_alloc.c .

Changed files:
  doc/mctdh/input_docu.html
  doc/mctdh/mctdh_docu.html
  doc/mctdh/output_docu.html
  install/AdvancedUser/getrsync1
  install/Makefile
  source/analyse/crosscorr.F
  source/analyse/overlap.F
  source/analyse/psi2ex.F
  source/mctdh/eingutil.F
  source/mctdh/einrun.F
  source/opfuncs/funcsrf.F
  source/propwf/opendat.F
  source/propwf/prop.F

New file:
  source/analyse/afl_alloc.c

------------------------------------------------------------------------
mctdhall 84.96  Mon, 15 Feb  2010  (markuss)  ##########################

1) Chnpot: spline fit for combined modes with more then two DOF.
2) Step size control changed in propcmfadarlx (impr. relax.) (dieter).

Changed files:
  doc/analyse/analyse_docu.html
  source/analyse/chninp.F
  source/analyse/chnpot.F
  source/lib/linear/op1lib.f
  source/opfuncs/funcsrf.F
  source/propwf/propcmfada.F

------------------------------------------------------------------------
mctdhall 84.95  Tue, 26 Jan  2010  (michael)  ##########################

1) Surface cmm and cpp changed to handle an arbitrary number of degrees
   of freedom (conjugate momenta).

Changed files:
  doc/latex/symtab.tex
  doc/mctdh/ham_docu.html
  install/Makefile
  source/opfuncs/funcsrf.F

------------------------------------------------------------------------
mctdhall 84.94  Thu, 21 Jan  2010  (michael)  ##########################

1) There is a new c-Dav routine that is MPI-parallel. Now the Davidson
   vectors can be distributed to different processes. This is the same
   as in the r-Dav and b-Dav cases.

Changed files:
  install/Makefile
  source/propwf/integrat.F
  source/propwf/mpiprop.F
  source/propwf/runprop.F
  source/propwf/zeigprop.F

Added files:
  source/propwf/mpicdav.F

------------------------------------------------------------------------
mctdhall 84.93  Mon, 21 Dec  2009  (dieter)  ###########################

1) elk-test 36 is updated (shorter grid, etc).
2) maxsub on timing.inc increased to 240.

Changed files:
  bin/compile
  bin/elk_test_gen
  bin/lb
  bin/phelp
  doc/mctdh/elk_docu.html
  elk_inputs/H4ft0.inp
  elk_inputs/H4ft1.inp
  elk_inputs/H4ft2.inp
  elk_inputs/H4ft3.inp
  elk_inputs/H4proj.inp
  elk_inputs/t36go.inp
  elk_inputs/test36.inp
  install/AdvancedUser/getrsync1
  install/install_mctdh
  operators/H2H2.op
  source/geninwf/runinwf.F
  source/genoper/logop.F
  source/genoper/runoper.F
  source/include/timing.inc

------------------------------------------------------------------------
mctdhall 84.92  Fri, 18 Dec  2009  (michael)  ##########################

1) New elk-test added (test36) for testing K-Leg by H2+H2-scattering
   propagation.

Changed files:
  bin/elk_test
  bin/elk_test_gen
  bin/phelp
  doc/mctdh/elk_docu.html
  elk_inputs/test34.inp
  elk_inputs/test35.inp
  source/genoper/logop.F

Added files:
  elk_inputs/H4cmm.inp
  elk_inputs/H4cpp.inp
  elk_inputs/H4ft0.inp
  elk_inputs/H4ft1.inp
  elk_inputs/H4ft2.inp
  elk_inputs/H4ft3.inp
  elk_inputs/H4proj.inp
  elk_inputs/t36go.inp
  elk_inputs/test36.inp

------------------------------------------------------------------------
mctdhall 84.91  Wed, 16 Dec  2009  (dieter)  ###########################

1) changes_docu.html updated.
2) Patchlevel increased to 2.
3) Some minor fixes. This is internet version 8.4.4.2

Changed files:
  doc/mctdh/changes_docu.html
  doc/mctdh/output_docu.html
  install/check_system
  source/include/versions.inc
  source/mctdh/timing.F
  source/propwf/mpibdav.F
  source/propwf/mpiprop.F

------------------------------------------------------------------------
mctdhall 84.90  Wed, 16 Dec  2009  (michael)  ##########################

1) Bug removed in mpibdav.F (block(s) must be scaled).
2) Parallel routine pardsteqr is parallel now for both cases QL (old)
   and QR (new).
3) check_system checks now for shared memory parallelization and the
   NUMA library.

Changed files:
  install/check_system
  source/propwf/mpibdav.F
  source/propwf/propwfwrap.c
  source/propwf/mpiprop.F
  source/propwf/pardsyev.F

------------------------------------------------------------------------
mctdhall 84.89  Wed, 09 Dec  2009  (frank)  ############################

1) phelp, mhelp: quote [:...:] constructs, otherwise these commands
   will fail if the current directory contains certain single-letter
   filenames.

Changed files:
  bin/phelp
  bin/mhelp

------------------------------------------------------------------------
mctdhall 84.88  Tue, 08 Dec  2009  (dieter)  ###########################

1) Two new elk-tests (bosons) added.
2) Phase correction in autospec (-ph option of autospec, -c option of
   plspec) leads to a small energy shift. This is now corrected.
3) This is internet version 8.4.4.1

Changed files:
  bin/elk_test
  bin/elk_test_gen
  bin/python/mctdhinp.py
  doc/analyse/analyse_docu.html
  install/AdvancedUser/getrsync1
  install/install_mctdh
  operators/boson-p3d1.op
  pinputs/pfit-boson.inp
  source/analyse/autospec.F
  source/propwf/parallel.c

Added files:
  elk_inputs/pot_boson.inp
  elk_inputs/test34.inp
  elk_inputs/test35.inp
  inputs/boson.prop.inp

------------------------------------------------------------------------
mctdhall 84.87  Fri, 04 Dec  2009  (dieter)  ###########################

1) New operators implemented: Rf, hKEh, hFRh, hdqh, hdqRh, dqR, dq2R.
2) rdcheck84 now knows the options "-last" and "-entropy".
3) Dimension of optyp and factor increased from 12 to 24.
4) Formats changed in logmem and timing.
5) Bug in htmsetup fixed, logical variable lpconm removed there.
6) Bug fixed in project.F, which let calculations with identical
   particles fail.
7) New analyse routine twopdens84 implemented (not yet completed).
8) Patchlevel increase to 1.


Changed files:
  bin/mfind
  bin/mvobsolete
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/latex/symtab.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  install/Makefile
  install/check_system
  install/compile.cnf_le
  source/analyse/psi2ex.F
  source/analyse/rdcheck.F
  source/genoper/asshop.F
  source/genoper/einoper.F
  source/genoper/heinlab.F
  source/genoper/heinpara.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/genoper/heinutil.F
  source/genoper/htmsetup.F
  source/genoper/zeigoper.F
  source/include/versions.inc
  source/lib/ode/bdavlib.f
  source/mctdh/logdat.F
  source/mctdh/timing.F
  source/mctdh/wkparallel.F
  source/oct/fnceinterms.F
  source/opfuncs/callgrd.F
  source/opfuncs/funcgrd.f
  source/propwf/chkprop.F
  source/propwf/distributor.F
  source/propwf/hphi.F
  source/propwf/mpibdav.F
  source/propwf/mpiprop.F
  source/propwf/mpirdav.F
  source/propwf/project.F

Added files:
  doc/examples/blkHONO.inp.html
  source/analyse/twopdens.F

------------------------------------------------------------------------
mctdhall 84.86  Fri, 04 Dec  2009  (michael)  ##########################

1) Some bugs fixed concerning parallel MCTDH.
2) RRDAV (funka2) changed for computations with an electronic DOF.
3) Elk_test can check parallel MCTDH now.

Changed files:
  bin/elk_test
  bin/elk_test_gen
  doc/guide/include/running.tex
  doc/mctdh/elk_docu.html
  doc/mctdh/input_docu.html
  source/mctdh/timing.F
  source/propwf/function.F

------------------------------------------------------------------------
mctdhall 84.85  Wed, 21 Oct  2009  (michael)  ##########################

1) Some changes have been made for the gcc 4.4.1:
   '(1x)' format has been changed into '(a)' format for file reading
   purposes. Further the obsolete fomit-frame-pointer option has been
   removed.

Changed files:
  install/compile.cnf_be
  install/compile.cnf_benp
  install/compile.cnf_le
  install/compile.cnf_lenp
  source/analyse/aoverlap.F
  source/analyse/compare.F
  source/mctdh/eingutil.F
  source/propwf/opendat.F
  source/vcham/vcpnt.F

------------------------------------------------------------------------
mctdhall 84.84  Wed, 14 Oct  2009  (frank)  ############################

1) Makefile: add clean_projection to clean_all

Changed files:
  install/Makefile

------------------------------------------------------------------------
mctdhall 84.83  Tue, 22 Sep 2009    (michael)  #########################

1) Small bug concerning mpitiming fixed.

Changed files:
  source/mctdh/timing.F

------------------------------------------------------------------------
mctdhall 84.82  Mon, 21 Sep 2009    (michael)  #########################

1) A small change to avoid messages if numa is not available.

Changed files:
  source/propwf/propwfwrap.c

------------------------------------------------------------------------
mctdhall 84.81  Thu, 17 Sep  2009  (michael)  ##########################

1) Bug fixed for the DEC machines. Now MCTDH compiles without
   Parallelization and without NUMA.

Changed files:
  source/mctdh/wkparallel.F
  source/propwf/DEF_numa.c
  source/propwf/distributor.F
  source/propwf/mpibdav.F
  source/propwf/mpiprop.F
  source/propwf/mpirdav.F

------------------------------------------------------------------------
mctdhall 84.80  Fri, 11 Sep  2009  (dieter)  ###########################

1) The routine showpot now writes the natural potential terms
   (eigenvectors of potential density matrix) to an ascci file
   if run with the option -evec.

2) Bug fixed which occured when a natpot, which was assigned with
   ignore, happens to fit a single mode.

3) This is the Internet version 8.4.4


Changed files:
  bin/compile
  bin/mhelp
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/guide/include/running.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/gen_docu.html
  doc/mctdh/problems.html
  install/check_system
  install/platform.cnf.csh.def
  source/analyse/showpot.F
  source/analyse/sumrst.F
  source/genoper/heinutil.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/include/oct.inc
  source/include/showpot.inc
  source/mctdh/iodvrdef.F
  source/propwf/evaluate.F
  source/propwf/phihphi.F
  source/propwf/zeigprop.F

Added files:
  inputs/zundel_Prop.inp
  inputs/zundel_Relax.inp
  operators/zundel.op

------------------------------------------------------------------------

mctdhall 84.79  Fri, 11 Sep  2009  (markuss)  ##########################

1) Removed optcntrl related documentation from Analyse documentation

Changed files:
  doc/analyse/analyse_docu.html
  doc/mctdh/oct_docu.html

------------------------------------------------------------------------

mctdhall 84.78  Thu, 10 Sep  2009  (michael)  ##########################

1) The MPI-parallel MCTDH has been improved. The phihphi, hlochphi,
   e_calcha and e_hlochphi routines are parallel now.
2) The shared memory parallel subroutines for the SPF-propagation are
   introduced to all funk*-routines.
3) The NUMA library is now available for MCTDH.

Changed files:
  bin/compile
  bin/mhelp
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/guide/examples/projfit.inp
  doc/guide/include/analysis.tex
  doc/guide/include/running.tex
  install/compile.cnf_be
  install/compile.cnf_le
  install/Makefile
  source/analyse/adpop.F
  source/analyse/expect.F
  source/include/mpi.inc
  source/include/oct.inc
  source/include/posthr.inc
  source/lib/utilities/showtime.c
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/logdat.F
  source/mctdh/mctdh.F
  source/mctdh/timing.F
  source/mctdh/wkparallel.F
  source/propwf/addhunphi.F
  source/propwf/calcha.F
  source/propwf/dicht1phi.F
  source/propwf/distributor.F
  source/propwf/evaluate.F
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/getdavmat.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/mfields.F
  source/propwf/mpibdav.F
  source/propwf/mpiprop.F
  source/propwf/mpirdav.F
  source/propwf/orben.F
  source/propwf/output.F
  source/propwf/pardsyev.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/zeigprop.F

Only in 84.69(w): source/propwf/DEF_numa.c
	
------------------------------------------------------------------------
mctdhall 84.77  Wed, 09 Sep  2009  (markuss)  ##########################

1) Cosmetic changes in optcntrl script


Changed files:
  bin/python/defaultoct.py
	
------------------------------------------------------------------------
mctdhall 84.76  Tue, 08 Sep  2009  (markuss)  ##########################

1) Bugfix in optcntrl script

2) Updated documentation for optcntrl
   (HTML and Latex)


Changed files:
  bin/python/krotovoct.py
  bin/python/octtools.py
  doc/guide/include/tutorial.tex
  doc/mctdh/oct_docu.html
  source/oct/jfunc.F

------------------------------------------------------------------------
mctdhall 84.75  Tue, 25 Aug  2009  (dieter)  ###########################

1) New analysis routine edengen. It is similar to dengen but generates
   pair-density matrix elements <x,x|rho2|y,y> from the wavefunction.
   Done by Emmerich Tempfli and Sascha Zoellner.

2) The read-file command (Labels_Section) can now make use of ascii
   formated files. (See HTML Docu).

3) The read-inwf feature can now handle (complex) weight factors
   which multiply the A-vectors of different electronic states.

4) Bug fixed in matchlab (natpot check).

5) Small changes in platform.cnf and compile.cnf to enable
   automatic installation on Mac OS X (Darwin).

Changed files:
  doc/guide/include/install.tex
  doc/latex/symtab.tex
  doc/mctdh/ham_docu.html
  doc/mctdh/input_docu.html
  inputs/H2CS.cbe.inp
  inputs/H2CS.gs.inp
  inputs/H2CS.r1r2.inp
  inputs/hono.inp
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_benp
  install/compile.cnf_le
  install/compile.cnf_lenp
  install/platform.cnf.def
  source/geninwf/eininwf_util.F
  source/geninwf/getpsi.F
  source/genoper/hintern.F
  source/genoper/matchlab.F
  source/genoper/zeigoper.F
  source/include/runinwf.inc
  source/mctdh/mdefault.F
  source/mctdh/psiutil.F

Added files:
  source/analyse/edengen.F


------------------------------------------------------------------------
mctdhall 84.74  Thu, 06 Aug  2009  (dieter)  ###########################

1) compile.cnf scripts adjusted
2) Appendix E : "Installing the MCTDH package" aded to guide

Changed files:
  bin/mhelp
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/intro.tex
  doc/guide/include/tutorial.tex
  doc/mctdh/gen_docu.html
  install/README
  install/compile.cnf_be
  install/compile.cnf_benp
  install/compile.cnf_le
  install/compile.cnf_lenp
  source/mctdh/timing.F
  source/propwf/propwfwrap.c

------------------------------------------------------------------------
mctdhall 84.73  Mon, 27 Jul  2009  (dieter)  ###########################

1) dq*I did not work with FFT. Bug fixed.
2) The option 'periodic' is added to gauss1d PES.
3) Format changed for the Funkphi output to rlx_info (rdrlx).
4) Some operator- and input-files added.
5) Bug fixed (by Graham) in project.F, affecting projection of complete
   basis. (VMF + proj-h + single-set and CMF + h-proj + single-set did
   not work).
6) htmsym could have been set incorrectly for kleg operators which are
   multiplied with other operators. Bug fixed with help of Graham.
7) Conversion constants exchanged with more accurate ones.
   See lib/utilities/keyunits.f or execute "mhelp -s unit".
   This change lets the elk-test fail almost completely.
8) Version increased to 8.4.4
9) Corrections and additions to vcham imported form v83.
10) The change to put filever in correct place on vpot file is
    ported from V83. Bugs fixed (showpot and projection did not work).


Changed files:
  bin/compile
  bin/mbackup
  bin/mcb
  bin/mcb_utf
  bin/mdiff
  bin/mdircp
  bin/mhelp
  bin/mkdepend
  bin/rdrlx
  doc/guide/guide.tex
  doc/index.html
  doc/latex/symtab.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input_docu.html
  doc/vcham/vchfit_docu.html
  doc/vcham/vcpnt_docu.html
  install/AdvancedUser/getrsync1
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_le
  install/install_mctdh
  source/analyse/overlap.F
  source/analyse/prhosub.F
  source/analyse/showpot.F
  source/gendvr/init.F
  source/genoper/asshop.F
  source/genoper/htmsetup.F
  source/include/vcglobal.inc
  source/include/vchfit.inc
  source/include/vcpnt.inc
  source/include/versions.inc
  source/lib/utilities/keyunits.f
  source/mctdh/einrun.F
  source/mctdh/iodvrdef.F
  source/mctdh/timing.F
  source/oct/fldrdinp.F
  source/opfuncs/callgrd.F
  source/opfuncs/funcsrf.F
  source/potfit/getpes.F
  source/potfit/peingutil.F
  source/potfit/pesfit.F
  source/potfit/projutil.F
  source/potfit/runproj.F
  source/potfit/vpotpars.F
  source/potfit/zeigpfit.F
  source/propwf/project.F
  source/propwf/propcmfada.F
  source/vcham/functions.F
  source/vcham/iofiles.F
  source/vcham/output.F
  source/vcham/rddata.F
  source/vcham/symmetry.F
  source/vcham/utils.F
  source/vcham/vchfit.F
  source/vcham/vcplot.F
  source/vcham/vcpnt.F
  source/vcham/vctrans.F

Added files:
  inputs/hfco-gs.inp
  operators/chf3.op
  operators/hfco-T.op
  operators/hfco.op
  pinputs/hfco-fit.inp





------------------------------------------------------------------------
mctdhall 84.72  Fri, 22 May  2009  (markuss)  ##########################

1) Populated Python scripts for optcntrl.
2) Install and compile scripts set link
   to optcntrl in bin.
3) Changed documentation for optcntrl
   (Tutorial and HTML).
4) Code in oct directory cleaned up.
	
Changed files:
  bin/compile
  doc/guide/include/tutorial.tex
  doc/mctdh/oct_docu.html
  install/install_mctdh
  source/oct/fldrdinp.F
  source/oct/jfunc.F
  source/oct/xfrog.F
	
New files:
  bin/python/defaultoct.py
  bin/python/krotovoct.py
  bin/python/mctdheingabe.py
  bin/python/mctdhinp.py
  bin/python/messages.py
  bin/python/octjob.py
  bin/python/octtools.py
  bin/python/optcntrl.py
  bin/python/README
  bin/python/setup.py


------------------------------------------------------------------------
mctdhall 84.71  Wed, 20 May  2009  (markuss)  ##########################

1) Ported optcntrl to python:
   - Implementation of the Krotov and Rabitz schemes.
   - Use of analytic expressions for 1D functions (e.g., guess-field)
   - Writing of additional output.
2) New analyse program sumrst for calculation of
   superpositions of restart wavefunctions
3) New version of optcntrl documented in tutorial and HTML-guide

Changed files:
  bin/compile
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/guide/guide.bbl
  doc/guide/include/tutorial.tex
  doc/index.html
  install/Makefile
  install/mkdepend
  source/include/channels.inc
  source/include/runprop.inc
  source/mctdh/default.F
  source/mctdh/eingutil.F
  source/mctdh/einrun.F
  source/mctdh/iorst.F
  source/opfuncs/linint.F
  source/propwf/prop.F
	
New files:
  doc/mctdh/oct_cont.html
  doc/mctdh/oct_docu.html
  doc/mctdh/oct.html
  inputs/optcntrl/acetylene_cnot/ac_cnot.inp
  inputs/optcntrl/acetylene_cnot/ac_cnot.op
  inputs/optcntrl/acetylene_cnot/natpot/ac_dip_d.dat
  inputs/optcntrl/acetylene_cnot/natpot/ac_dipole_d.inp
  inputs/optcntrl/acetylene_cnot/natpot/ac_dipole_R.inp
  inputs/optcntrl/acetylene_cnot/natpot/ac_dip_R.dat
  inputs/optcntrl/acetylene_cnot/natpot/ac_pot.dat
  inputs/optcntrl/acetylene_cnot/natpot/ac_pot.inp
  inputs/optcntrl/acetylene_cnot/README
  inputs/optcntrl/acetylene_cnot/states/ac_system.op
  inputs/optcntrl/acetylene_cnot/states/t00.inp
  inputs/optcntrl/acetylene_cnot/states/t01.inp
  inputs/optcntrl/acetylene_cnot/states/t10.inp
  inputs/optcntrl/acetylene_cnot/states/t11.inp
  inputs/optcntrl/hh_oct/hh_oct.inp
  inputs/optcntrl/hh_oct/hh_oct.op
  inputs/optcntrl/pyrazine/pyrazine.inp
  inputs/optcntrl/pyrazine/pyrazine.op
  source/analyse/suminp.F
  source/analyse/sumrst.F
  source/include/oct.inc
  source/include/sumrst.inc
  source/oct/efield.F
  source/oct/efinput.F
  source/oct/efoutput.F
  source/oct/efroutines.F
  source/oct/fldoperate.F
  source/oct/fldop.F
  source/oct/fldrdinp.F
  source/oct/fnceingabe.F
  source/oct/fnceinterms.F
  source/oct/genfld.F
  source/oct/jfunc.F
  source/oct/loadfld.F
  source/oct/xfrog.F
  source/include/channels.inc
  source/include/runprop.inc
  source/mctdh/default.F
  source/mctdh/eingutil.F
  source/mctdh/einrun.F
  source/mctdh/iorst.F
  source/opfuncs/linint.F
  source/propwf/prop.F

Deleted files
  inputs/optcntrl/4modb.op
  inputs/optcntrl/4modf.op
  inputs/optcntrl/common
  inputs/optcntrl/opbac.inp.0
  inputs/optcntrl/opfor.inp.0
  inputs/optcntrl/parmoct
  inputs/optcntrl/psiin.inp.0
  inputs/optcntrl/psitar.inp.0
  inputs/optcntrl/README	
  source/analyse/efield.F
  source/analyse/guessfld.f


------------------------------------------------------------------------
mctdhall 84.70  Thu, 23 Apr  2009  (dieter)  ###########################

1) New potential-functions "coulomb1d" and "regcoul".
2) mmemtest improved
3) guide updated


Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/include/hamilton.tex
  doc/latex/symtab.tex
  doc/mctdh/ham_docu.html
  install/compile.cnf_be
  install/compile.cnf_benp
  install/compile.cnf_le
  install/compile.cnf_lenp
  source/analyse/mmemtest.c
  source/genoper/logop.F
  source/include/versions.inc
  source/opfuncs/funcanld.F
  source/opfuncs/funcsrf.F
  source/potfit/peinoper.F

New file:
  inputs/block-rlx-hono.inp

------------------------------------------------------------------------
mctdhall 84.69  Wed, 22 Apr  2009  (michael)  ##########################

1) The Distributed Memory Parallelization using the Message Passing
   Interface (MPI) has been introduced to MCTDH. The A-vector dominated
   cases are MPI-parallel now. This means that the evaluation of the
   mean-fields and the propagation of the A-vector is parallel, but not
   the propagation of the SPFs.
2) Also the Single- and Block-Davidson-Relaxation is parallel. The
   memory of the cluster can be accessed via MPI to increase the number
   of Davidson vectors that can be stored during a Davidson step.
4) The Distributed and the Shared Memory Parallelization can be combined.
5) The file wkparallel.F has been moved from source/propwf/ to
   source/mctdh/.


New files:
  source/include/mpi.inc
  source/mctdh/wkparallel.F
  source/propwf/mpibdav.F
  source/propwf/mpidavut.F
  source/propwf/mpiprop.F
  source/propwf/mpirdav.F

Deleted files:
  source/propwf/wkparallel.F

Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/include/running.tex
  doc/mctdh/input_docu.html
  doc/mctdh/output_docu.html
  install/compile.cnf_be
  install/compile.cnf_le
  install/Makefile
  source/include/channels.inc
  source/include/posthr.inc
  source/include/timing.inc
  source/mctdh/closedat.F
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/einsbas.F
  source/mctdh/logdat.F
  source/mctdh/mctdh.F
  source/mctdh/timing.F
  source/propwf/addhunphi.F
  source/propwf/calcha.F
  source/propwf/DEF_librt.c
  source/propwf/dicht1phi.F
  source/propwf/distributor.F
  source/propwf/einint.F
  source/propwf/function.F
  source/propwf/getdavmat.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/memprop.F
  source/propwf/mfields.F
  source/propwf/pardsyev.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/prop.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 84.68  Mon, 09 Mar  2009  (dieter)  ###########################

1) grid-point check in zeigpfit (potfit). A warning is given when
   there are more than 10^8 grid-points and an error message is
   given for more than 10^9 grid points (integer overflow).
2) New operators: sJp, sJm, sJpk, sJmk, and charfun.
3) Bug in initkleg (gendvr/init2.F) corrected (phase error for k<0).
4) New options for mdircp (-t: touch files) and mbackup (-f: force backup).
5) The surface PJT2 knows now the parameter 'binding2'. In this
   case valence coordinates are used but with u=cos(theta) as angle
   coordinate. I.e. coordinates (r1,r2,u).

Note: Due to the bug-fix for KLeg, the grid representation of the WF
      is slightly different. That is why Elk-Test No. 26 fails.
      The elk comparison set needs to be updated.

Changed files:
  bin/mbackup
  bin/mdircp
  bin/phelp
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/latex/symtab.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input_docu.html
  inputs/LIST_OF_EXAMPLES
  install/compile.cnf_be
  install/compile.cnf_le
  install/platform.cnf.hd
  operators/threeAtomJ.op
  source/analyse/adpop.F
  source/gendvr/init.F
  source/gendvr/init2.F
  source/geninwf/genphi.F
  source/genoper/asshop.F
  source/genoper/einoper.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/lib/utilities/einglib.f
  source/lib/utilities/strutil.f
  source/mctdh/eingutil.F
  source/opfuncs/funcanld.F
  source/opfuncs/funcgrd.f
  source/opfuncs/funckleg.F
  source/opfuncs/funcsrf.F
  source/potfit/zeigpfit.F
  source/propwf/chkprop.F
  source/propwf/function.F
  source/propwf/hphi.F

New files:
  inputs/co2.J.inp
  inputs/h2o.J.sr.inp
  operators/co2.J.op
  operators/h2o.J.sr.op
  pinputs/h2o.sr.pfit.inp


------------------------------------------------------------------------
mctdhall 84.67  Mon, 01 Dec  2008  (dieter)  ###########################

1) Changes of Graham on adpop ported from V8.3 to here.
   Note that this required also changes in output and dichtout.
   adpop now has a quick modus and can make use of Monte-Carlo
   integration.
   This is the internet version 8.4.3 !

Changed files:
  doc/analyse/analyse_docu.html
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/analysis.tex
  doc/mctdh/changes_docu.html
  install/Makefile
  source/analyse/adpop.F
  source/analyse/auswutil.F
  source/lib/utilities/numeric.f
  source/mctdh/iodvrdef.F
  source/propwf/dichtout.F
  source/propwf/output.F

------------------------------------------------------------------------
mctdhall 84.66  Thu, 27 Nov  2008  (dieter)  ###########################

1) Compile scripts can now work with the GCC-4.3.* compilers.
   (Thanks to Terry Frankcombe (Goeteborg) for giving us a hint).
2) idmode (identical modes) added to getinwf@getpsi.F. Small bug
   corrected on zeiginwf.
3) Version number increased to 8.4.3


Changed files:
  bin/phelp
  doc/guide/guide.tex
  doc/index.html
  doc/mctdh/changes_docu.html
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_le
  source/geninwf/getpsi.F
  source/genoper/heinterm.F
  source/include/versions.inc

------------------------------------------------------------------------
mctdhall 84.65  Mon, 20 Oct  2008  (dieter)  ###########################

Bug fixed in memory allocation of read-inwf.

Changed files:
  inputs/LIST_OF_EXAMPLES
  source/geninwf/genphi1.F
  source/geninwf/getpsi.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/genoper/runoper.F
  source/include/operdef.inc
  source/opfuncs/funcsrf.F
  source/propwf/propcmfada.F

------------------------------------------------------------------------
mctdhall 84.63  Tue, 30 Sep  2008  (michael)  ##########################

1) A parallel version of the LAPACK DSYEV-routine is available now.
   This one is used in getdavmat and b/rdavstep.
2) The related keywords and timings are included.
3) A bug reported by Markus Schroeder has been fixed concerning the
   early loading of external1d data.

Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/include/running.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  install/Makefile
  source/include/distributor.inc
  source/include/posthr.inc
  source/include/timing.inc
  source/lib/ode/bdavlib.f
  source/lib/ode/rdavlib.f
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/timing.F
  source/propwf/distributor.F
  source/propwf/getdavmat.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/wkparallel.F
  source/propwf/zeigprop.F

New file:
  source/propwf/pardsyev.F

------------------------------------------------------------------------
mctdhall 84.62  Wed, 20 Aug  2008  (dieter)  ###########################

1) install_mctdh now looks for an intel compiler.
2) New keyword "block-A" for init_wf-section.
3) File eininwf.F is split into eininwf.F and eininwf_util.F

Changed files:
  bin/compile
  bin/mdircp
  bin/mhelp
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  install/Makefile
  install/install_mctdh
  install/platform.cnf.def
  source/analyse/autospec.F
  source/analyse/crosscorr.F
  source/analyse/rdacoeff.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/getpsi.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/include/global.inc
  source/include/runinwf.inc
  source/mctdh/iogrddef.F
  source/mctdh/iorst.F
  source/mctdh/mdefault.F
  source/propwf/logint.F
  source/propwf/prop.F

Added file:
  source/geninwf/eininwf_util.F

------------------------------------------------------------------------
mctdhall 84.61  Tue, 01 Jul  2008  (michael)  ##########################

1) Include file posthr.inc changed. Now some variables are declared in
   the files where they are needed.
2) Keywords "no-calcha" and "no-funka2" removed and replaced by the
   keyword "no-funka".
3) Some minor errors fixed.

Changed files:
  source/analyse/expect.F
  source/analyse/rdacoeff.F
  source/include/posthr.inc
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/logdat.F
  source/mctdh/timing.F
  source/propwf/addhunphi.F
  source/propwf/calcha.F
  source/propwf/dicht1phi.F
  source/propwf/distributor.F
  source/propwf/einint.F
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/getdavmat.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/propcmfada.F
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.60  Fri, 27 Jun  2008  (dieter)  ###########################

1) Documentation for wfproj and rdacoeff added.
2) New option -ctr in autospec (-S in plspec). Automatic detection
   of ctrace files is removed.
3) patchlevel is set to 2.

Changed files:
  bin/plspec
  doc/analyse/analyse_docu.html
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/analysis.tex
  doc/guide/include/hamilton.tex
  doc/guide/include/initwf.tex
  doc/mctdh/input_docu.html
  install/Makefile
  install/check_system
  install/platform.cnf.def
  source/analyse/autospec.F
  source/analyse/expect.F
  source/analyse/rdacoeff.F
  source/analyse/wfproj.F
  source/geninwf/eininwf.F
  source/geninwf/getpsi.F
  source/geninwf/loginwf.F
  source/genoper/htmsetup.F
  source/include/posthr.inc
  source/include/timing.inc
  source/include/versions.inc
  source/lib/LAPACK/dsteqr.f
  source/lib/ode/davutils.f
  source/mctdh/einsbas.F
  source/propwf/einint.F
  source/propwf/prop.F
  source/propwf/propwfwrap.c
  source/propwf/trafonat.F
  source/vcham/functions.F


------------------------------------------------------------------------
mctdhall 84.59  Wed, 25 Jun  2008  (michael)  ##########################
"
1) The timing was slightly changed. The timing file is consistent now
   if parallel routines are disabled.
2) The build-up of the preconditioner matrix in getdavmat is parallel
   now.

Changed files:
  bin/mhelp
  bin/phelp
  source/include/distributor.inc
  source/include/posthr.inc
  source/include/timing.inc
  source/lib/linear/lineq.f
  source/lib/ode/bdavlib.f
  source/lib/ode/rdavlib.f
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/timing.F
  source/propwf/addhunphi.F
  source/propwf/calcha.F
  source/propwf/dicht1phi.F
  source/propwf/distributor.F
  source/propwf/function.F
  source/propwf/getdavmat.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/propcmfada.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/wkparallel.F
  source/vcham/functions.F

------------------------------------------------------------------------
mctdhall 84.58  Mon, 09 Jun  2008  (dieter)  ###########################

1) Analyse routine wfproj now working.
2) autoblock (but not saoutoblock) writes the indices of the non-zero
   A-vector coefficient to log file.

Changed files:
  source/analyse/memausw.F
  source/analyse/rdacoeff.F
  source/analyse/wfproj.F
  source/lib/ode/davutils.f
  source/propwf/prop.F

------------------------------------------------------------------------
mctdhall 84.57  Sat, 07 Jun  2008  (dieter)  ###########################

1) partial (a)symmetrization of the A-vector implemented.
2) New analyse routine rdacoeff which simply reads the A-vector
   and writes it to screen.
3) New analyse routine wfproj which computes <Psi|P|Psi>, where
   P=|phi><phi| is a projector and |phi> a SPF. Implementation
   not finished.


Changed files:
  bin/compile
  bin/phelp
  doc/mctdh/input_docu.html
  install/Makefile
  source/analyse/flxprj.F
  source/analyse/rdgrid.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/runinwf.F
  source/include/psidef.inc
  source/include/versions.inc
  source/lib/ode/bdavlib.f
  source/lib/ode/davutils.f
  source/lib/ode/rdavlib.f
  source/mctdh/iofile.F
  source/mctdh/mdefault.F
  source/propwf/chkprop.F
  source/propwf/integrat.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F

New files:
  source/analyse/rdacoeff.F
  source/analyse/wfproj.F

------------------------------------------------------------------------
mctdhall 84.55  Fri, 23 May  2008  (dieter)  ###########################

1) Bug in Read-Inwf block fixed.
2) Keyword "wpes" changed to "readcw".
3) New keyword "write-cw" for writing correlated weights.

Changed files:
  bin/mbackup
  bin/mdiff
  bin/mhelp
  bin/phelp
  doc/potfit/input.html
  install/AdvancedUser/getrsync1
  source/analyse/ortho.F
  source/geninwf/getpsi.F
  source/geninwf/zeiginwf.F
  source/include/channels.inc
  source/include/global.inc
  source/include/pglobal.inc
  source/potfit/getpes.F
  source/potfit/pdefault.F
  source/potfit/peincorwei.F
  source/potfit/peingutil.F
  source/potfit/peinrun.F
  source/potfit/runpfit.F
  source/potfit/runproj.F
  source/potfit/zeigpfit.F

------------------------------------------------------------------------
mctdhall 84.54  Mon, 19 May  2008  (oriol)  ############################

1) new keyword "wpes" added for the correlated-weight section of
   potfit. This allows to read the list of correlated weights from
   an external file in a similar way to "readsrf".

Changed files:
  doc/potfit/input.html
  source/include/channels.inc
  source/include/global.inc
  source/include/pglobal.inc
  source/include/runpfit.inc
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/getpes.F
  source/potfit/iteration.F
  source/potfit/pdefault.F
  source/potfit/peincorwei.F
  source/potfit/runpfit.F
  source/potfit/runproj.F
  source/potfit/wrfit.F
  source/potfit/zeigpfit.F

------------------------------------------------------------------------
mctdhall 84.53  Thu, 08 May  2008  (dieter)  ###########################

1) New keyword "block-SPF" for Init_WF-Section. It allows to read
   in SPFs form a foreign restart file. The packet basis is ignored,
   hence the foreign restart file may not have a packet basis or may
   have a different packet size. The initial A-vector must be set
   by A-coeff or autoblock.

2) New script check_system on install directory.

Changed files:
  bin/phelp
  doc/mctdh/input_docu.html
  install/platform.cnf.def
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/getpsi.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/include/runinwf.inc
  source/mctdh/iogrddef.F
  source/mctdh/mdefault.F
  source/propwf/logint.F

New file:
  install/check_system

------------------------------------------------------------------------
mctdhall 84.52  Tue, 06 May  2008  (dieter)  ###########################

1) compile.cnf files updated (malign-double for gfortran, -lrt
   for parallelization). There are now four compile configuration
   files with extensions: _le _be _lenp and _benp. The last two are
   without parallelization. install_mctdh adjusted such that one
   now has the choice between these four.

2) Some documentation on boson added to guide.

3) Overlay plots now work again.

4) The read-inwf feature is updated. For this changes made in
   soubroutines rddvrdef, rdgrddef, zeiginwf, and getinwf.

5) The compile script now knows the option -j for distributing
   the compilation over several CPUs.


Changed files:
  bin/compile
  doc/guide/examples/p3d1_20.inp
  doc/guide/examples/p3d1_DW.op
  doc/guide/include/boson.tex
  doc/index.html
  doc/mctdh/input_docu.html
  install/README
  install/compile.cnf_be
  install/compile.cnf_le
  install/dcompile
  install/install_mctdh
  install/platform.cnf.priv.template
  source/analyse/plotutils.F
  source/geninwf/getpsi.F
  source/geninwf/zeiginwf.F
  source/mctdh/iodvrdef.F
  source/mctdh/iogrddef.F
  source/mctdh/iorst.F

New files:
  inputs/boson.inp
  install/compile.cnf_benp
  install/compile.cnf_lenp
  operators/boson-p3d1.op
  pinputs/pfit-boson.inp



------------------------------------------------------------------------
mctdhall 84.51  Sun, 16 Mar  2008  (dieter)  ###########################

1) Removed some density documentation from version 8.4
2) Time-dependent operators are now given some dummy values,
   such that they are typed correctly (htmtype) and not removed.

Changed files:
  doc/index.html
  doc/mctdh/ham_docu.html
  install/mctdhrc
  source/genoper/asshop.F
  source/genoper/htmsetup.F
  source/genoper/runoper.F

Removed files:
  doc/mctdh/den.html
  doc/mctdh/den_cont.html
  doc/mctdh/den_docu.html

------------------------------------------------------------------------
mctdhall 84.50  Tue, 05 Feb  2008  (michael)  ##########################

1) Now the action of the (1-P)-operator is parallel for the opro-case.
   This case is the default now. The simple projector can be accessed
   via the key-word "simple-proj" in the integrator section as in the
   serial case.

Changed files:
  source/propwf/distributor.F
  source/propwf/function.F
  source/propwf/project.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.49  Mon, 04 Feb  2008  (dieter)  ###########################

1) Bug fixed in htmprodsd  (side-operators).
2) showsys now displayes correct psi-file path when using -f option.
3) Bug fixed in rdkoeff (short input caused error).
4) Makefile corrected.

Changed files:
  bin/mbackup
  bin/mdiff
  bin/phelp
  install/AdvancedUser/getrsync1
  install/Makefile
  source/analyse/adefault.F
  source/analyse/dengen.F
  source/analyse/di2ad.F
  source/analyse/plotutils.F
  source/analyse/showsys.F
  source/geninwf/gencoeff.F
  source/genoper/htmsetup.F
  source/include/aglobal.inc
  source/include/joinpsi.inc
  source/mctdh/einrun.F
  source/vcham/functions.F
  source/vcham/iofiles.F
  source/vcham/numeric/amoeba.f
  source/vcham/numeric/linmin.f
  source/vcham/numeric/powell.f


------------------------------------------------------------------------
mctdhall 84.48  Thu, 20 Dec  2007  (dieter)  ###########################

Forgot to update changes_docu.html. This is now internet version 8.4.2

Changed files:
  doc/mctdh/changes_docu.html

------------------------------------------------------------------------
mctdhall 84.47  Thu, 20 Dec  2007  (dieter)  ###########################

1) nsym2d updated, small changes in rdkoeff.
2) rdgpop now knows the option -skip and -cut.
3) Block-Davidson discussed in the tutoriol of the guide.
4) New units: invev and invfs (1/ev and 1/fs).
5) This is the internet version 8.4.2 !

IMPORTANT NOTE!
Michael has changed the compile script.
Please run install_mctdh or copy compile.cnf_le to compile.cnf
before you compile.


Changed files:
  bin/mhelp
  doc/analyse/analyse_docu.html
  doc/guide/include/running.tex
  doc/guide/include/tutorial.tex
  doc/mctdh/input_docu.html
  inputs/H2H2_nsym.inp
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_le
  source/analyse/rdgpop.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/genpsi.F
  source/geninwf/runinwf.F
  source/include/runinwf.inc
  source/lib/utilities/keyunits.f
  source/mctdh/einsbas.F
  source/mctdh/iodvrdef.F
  source/mctdh/iogrddef.F
  source/mctdh/iopsidef.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F
  source/propwf/zeigprop.F

New files:
  inputs/blkHONO.inp
  operators/bmkp.op

------------------------------------------------------------------------
mctdhall 84.46  Wed, 19 Dec  2007  (michael)  ##########################

1) New variable MCTDH_PTHREAD_STYLE in compile introduced. This is to
   cope with compiler problems if pthread library is not linked.

Changed files:
  bin/compile
  install/compile.cnf_be
  install/compile.cnf_le
  source/propwf/DEF_thread.c

------------------------------------------------------------------------
mctdhall 84.45  Thu, 13 Dec  2007  (frank)  ############################

nsym2d was broken 84.38, fixed.  Also the previous code would never
have worked if one used nsym2d for the first mode, fixed too.

Changed files:
  source/geninwf/gencoeff.F
  source/geninwf/runinwf.F

------------------------------------------------------------------------
mctdhall 84.44  Tue, 11 Dec  2007  (dieter)  ###########################

1) Bug fixed in autocorr.F which was introduced in the previous
   version.
2) "quality" removed from RDAV. Writing of step files for
   DAV, RDAV and CDAV updated.

Changed files:
  source/lib/ode/davlib.f
  source/lib/ode/rdavlib.f
  source/propwf/autocorr.F
  source/propwf/daten.F
  source/propwf/integrat.F

------------------------------------------------------------------------
mctdhall 84.43  Mon, 10 Dec  2007  (dieter)  ###########################

1) Bug fixed in funcanald, the operator qdq was incorrectly implemented.
   (Thanks to Oriol who noted the bug).

2) 1D function ngauss implemented (for Sascha).

3) For the file keyword one may give the restart-file name explicitly.
   Hence file=dir and file=dir/restart are equivalent, but file=dir/rst1
   is now possible.

4) trafonat does no longer transform the (single-set) electronic
   SPFs, when they correspond to packets, to natural orbitals
   (keyword natorb for CMF). This is important for Block-Relaxation.

5) New script plbrlx. Similar to plrlx but for Block-Relaxation.

6) Block-Relaxation works now also when electronic states are present.
   (Both variants, single-set and multi-set).

7) New keyword "parity" in Init_WF-Section. Symmetrises and
   anti-symmetrises functions (similar to (a)sym1d), depending on
   whether they are prodominantely symmetric or asymmetric.

8) Version number increased to 8.4.2 . The variable npackts (number
   of single-set packets, npacket=number of multi-set packets)
   is now read/written by the grddef and psidef routines.
   (This enforced the increase of the version number).


Changed files:
  bin/mhelp
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/guide/guide.tex
  doc/index.html
  doc/latex/symtab.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_le
  source/analyse/chninp.F
  source/analyse/twprob.F
  source/geninwf/adiabwkb.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/getpsi.F
  source/geninwf/loginwf.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/genoper/heinsort.F
  source/genoper/htmsetup.F
  source/include/channels.inc
  source/include/compdat.inc
  source/include/griddat.inc
  source/include/versions.inc
  source/lib/ode/bdavlib.f
  source/lib/ode/davlib.f
  source/lib/ode/davutils.f
  source/lib/ode/rdavlib.f
  source/lib/utilities/showtime.c
  source/mctdh/compdat.F
  source/mctdh/eingabe.F
  source/mctdh/einsbas.F
  source/mctdh/iogrddef.F
  source/mctdh/iopsidef.F
  source/mctdh/mdefault.F
  source/opfuncs/funcanld.F
  source/opfuncs/funcgrd.f
  source/potfit/iteration.F
  source/potfit/peingabe.F
  source/potfit/projeingabe.F
  source/propwf/DEF_librt.c
  source/propwf/DEF_thread.c
  source/propwf/addhunphi.F
  source/propwf/autocorr.F
  source/propwf/chkprop.F
  source/propwf/daten.F
  source/propwf/datout.F
  source/propwf/density.F
  source/propwf/diagham.F
  source/propwf/einint.F
  source/propwf/getdiagonal.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/orben.F
  source/propwf/output.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F
  source/propwf/trafonat.F
  source/propwf/zeigprop.F

New file:
  bin/plbrlx


------------------------------------------------------------------------
mctdhall 84.42  Fri, 07 Dec  2007  (michael)  ##########################

1) New keyword "ptiming" added. In serial MCTDH this provides a more
   detailed timing file. In parallel MCTDH a file, named ptiming, is
   created with timing information for each thread (see guide).

2) Futher keywords for usepthreads added: mem-calcha and mem-mfields.
   These keywords enable MCTDH to use more memory for the
   parallelisation of calcha or mfields providing a larger speedup.

3) Keyword summf2 for usepthreads added: summf2 uses a different
   parallelisation of summf. Now only mktens is parallel. This can
   be advantageous if the summf calculation is dominated by a very
   large mode.

4) The parallelisation of funkphi has changed the parallel subroutine
   mfsumphidicht has been removed because it created too much overhead.
   Now each of the several routines in funkphi is parallel. This has
   shown a better performance in tests.

Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/include/running.tex
  doc/mctdh/input_docu.html
  source/include/distributor.inc
  source/include/timing.inc
  source/lib/utilities/showtime.c
  source/mctdh/timing.F
  source/propwf/addhunphi.F
  source/propwf/calcha.F
  source/propwf/dicht1phi.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/propwfwrap.c
  source/propwf/summf.F
  source/propwf/wkparallel.F

Added files:
  source/propwf/DEF_librt.c

------------------------------------------------------------------------
mctdhall 84.41  Mon, 03 Dec  2007  (frank)  ############################

Several bugfixes in operator generation (genoper):

1) In combhtms, loop until no more k-terms can be deleted. This fixes operator
   buildup for operators of the form (A+B)(C+D) if written as AC+AD+BC+BD
   (which is normally the only way to write this)  (here A,B act on DOF#1
   and C,D act on DOF#2).
   [It is frightening that we haven't tripped over this before.]

2) Added check in htmprodsd: only diagonal and side-diagonal operators can be
   multiplied there; other combinations shouldn't end up in htmprodsd, but
   if the operator buildup is buggy it might happen nonetheless.

3) htmgen1d currently can't handle htmform=1, so abort with an error message
   if this is encountered. (It's not supposed to happen anyway.)

4) logop: when logging 2D-KLeg operators, only skip the K DOF if the operator
   on it is unity, as the combination (2D-KLeg-op)x(K-op) is allowed.

Changed files:
  source/genoper/heinsort.F
  source/genoper/htmsetup.F
  source/genoper/logop.F

------------------------------------------------------------------------
mctdhall 84.40  Tue, 27 Nov  2007  (frank)  ############################

1) Bugfix: correct computation of workrdim when KLeg is in a combined mode

   Changed files:
	source/genoper/htmsetup.F

2) If operators with the same htmtype and htmshift are added, summed operator
   will inherit these values. Fixes problem with undetermined htmtype in some
   calculations involving KLegs.

   Changed files:
	source/genoper/heinsort.F

3) New utility routine EXCMD2 which executes a command (like EXCMD) and also
   returns the command's exit status. Used to catch failing mkdir calls when
   option -mnd is used.

   Changed files:
	source/lib/utilities/showtime.c
	source/analyse/chninp.F
	source/mctdh/eingabe.F
	source/potfit/peingabe.F
	source/potfit/projeingabe.F

4) Example input files: updated H2H2.inp with basis parameters closer to
   what we actually used; added missing input files for projection/potfit
   of BMKP PES; added missing centrifugal potential in H2H2.op

   Changed files:
	inputs/H2H2.inp
	operators/H2H2.op
   Added files:
	pinputs/H4ft0.inp
	pinputs/H4ft1.inp
	pinputs/H4ft2.inp
	pinputs/H4ft3.inp
	pinputs/H4proj.inp

5) Added some code to twprob which can be used to avoid regions where the
   energy distribution is too small (by setting the probability to zero
   there). This is controlled by a factor eps which is currently set to
   zero, i.e. only negative energy distributions are avoided (these could
   occur because of numerical artifacts and are meaningless anyway).

   Changed files:
 	source/analyse/twprob.F

6) Increase number of energy points in adiabwkb from 1000 to 5000.
   This high resolution is sometimes necessary.

   Changed files:
	source/geninwf/adiabwkb.F

------------------------------------------------------------------------
mctdhall 84.39  Fri, 16 Nov  2007  (oriol)  ############################

1) New differential operators: sdq2, cdq2, csdq, udq, uqdq, udq2

2) New operators documented in the guide

3) gmat has been made to be aware of the new operators

Changed files:
  opfuncs/funcgrd.f
  genoper/einoper.F
  genoper/heinsort.F

------------------------------------------------------------------------
mctdhall 84.38  Mon, 12 Nov  2007  (dieter)  ###########################

1) Block-Davidson is used in improved relaxation when using
   "packets=I,single-set" in an RDAV or RRDAV run.
   Only "relaxation=0" or "relaxation=follow" are allowed then.

2) The keyword "symcoeff can have the argument "dav". This is
   important for block-Davidson calculations.

3) New keyword "autoblock" in Init_WF-Section. A set of suitable
   A-vectors for a block_Davidson run is automatically generated.

4) Bug fixed, wrong order of symcoeff and A-coeff in runinwf.F .
   Bug fixed in bndoverlay (reading overlay file for showsys).

5) Bug fixed in logop.F. The final assignment of then operator
   (e.g. REAL HERMITIAN) should now be correct.

6) Some intermediate timing information is written to output file
   when performing a "diagonalisation" run.

7) Script dcompile and some guide-files adjusted such that guide
   correctly compiles with the new dvips.

8) Small additions to script optcntrl

9) New keyword "split-rst" which allows to split a multi-packet
   restart file from a block-Davidson improved relaxation run
   into single packet pices.

10)New keyword "iteration-factor" which allows to speed-up
   the convergence of potfit iterations.


Changed files:
  bin/compile
  bin/mbackup
  bin/mhelp
  bin/optcntrl
  bin/phelp
  bin/plcap
  bin/pledstr
  bin/plnat
  bin/plpit
  doc/guide-dev/include/mctdh/structure.tex
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/analysis.tex
  doc/guide/include/potfit.tex
  doc/guide/include/progstruct.tex
  doc/guide/include/tutorial.tex
  doc/mctdh/input_docu.html
  doc/potfit/input.html
  inputs/optcntrl/README
  install/AdvancedUser/getrsync1
  install/Makefile
  install/dcompile
  install/mkdepend
  operators/threeAtomJ.op
  source/analyse/crosscorr.F
  source/analyse/plotutils.F
  source/gendvr/init1.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/genphi1.F
  source/geninwf/runinwf.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/include/runpfit.inc
  source/include/runprop.inc
  source/lib/eigen/lanczos.f
  source/lib/ode/davlib.f
  source/lib/ode/rdavlib.f
  source/lib/utilities/numeric.f
  source/mctdh/einrun.F
  source/mctdh/einsbas.F
  source/mctdh/iodvrdef.F
  source/mctdh/iogrddef.F
  source/mctdh/iorst.F
  source/mctdh/mdefault.F
  source/mctdh/rddvr.F
  source/potfit/iteration.F
  source/potfit/pdefault.F
  source/potfit/peinrun.F
  source/propwf/daten.F
  source/propwf/datout.F
  source/propwf/diagham.F
  source/propwf/getdavmat.F
  source/propwf/getdiagonal.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F
  source/propwf/zeigprop.F

New files:
  source/lib/ode/bdavlib.f
  source/lib/ode/davutils.f

------------------------------------------------------------------------
mctdhall 84.37  Fri, 07 Sep  2007  (michael)  ##########################

1) Comments have been added to the code.
2) Errormessages for the semaphores added.

Changed files:
  source/analyse/expect.F
  source/include/distributor.inc
  source/propwf/calcha.F
  source/propwf/DEF_thread.c
  source/propwf/distributor.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/logint.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.36  Wed, 05 Sep  2007  (dieter)  ###########################

1) Some small fixes.

Changed files:
  bin/elk_test
  install/Makefile
  install/mkdepend
  source/propwf/distributor.F
  source/propwf/integrat.F

------------------------------------------------------------------------
mctdhall 84.35  Tue, 04 Sep  2007  (michael)  ##########################

1) The structure of the parallelisation has changed, now the threads are
   created at the beginning of the program and they are destroyed when
   mctdh has finished.
2) The version number has changed: 84.1
3) The array hlsym is in use now.

Changed files:
  bin/phelp
  doc/guide/guide.tex
  doc/index.html
  install/Makefile
  source/analyse/expect.F
  source/genoper/findknum.F
  source/include/posthr.inc
  source/include/timing.inc
  source/include/versions.inc
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/mctdh.F
  source/mctdh/timing.F
  source/propwf/calcha.F
  source/propwf/DEF_thread.c
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/project.F
  source/propwf/prop.F
  source/propwf/propwfwrap.c
  source/propwf/runprop.F
  source/propwf/summf.F
  source/propwf/wkparallel.F

New files:
  source/include/distributor.inc
  source/propwf/distributor.F

------------------------------------------------------------------------
mctdhall 84.34  Mon, 03 Sep  2007  (dieter)  ###########################

1) potfit can now do continuation.
2) A multi-packet run can now be performed in the single-set
   formalism. Restrictions: No higher order autocorrelation functions
   can be calculated. The initial WF must be defined by A-coeff..end-A-coeff.
   Documentation not done yet, but see inputs/mulpack_singleset.inp
   In short, the keyword "packets" can have the additional arguments
   "single-set" or "multi-set". "multi-set" is default.
3) Bug fixed which appeared when summing KLeg operators. (Thanks to Frank)
   Bug fixed which appeared when using dth1_kleg operator. (Thanks to Frank)


Changed files:
  bin/mbackup
  bin/phelp
  bin/plgen
  doc/latex/symtab.tex
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/genphi.F
  source/geninwf/genphi1.F
  source/genoper/heinsort.F
  source/genoper/htmsetup.F
  source/mctdh/einsbas.F
  source/potfit/direct.F
  source/potfit/fitin.F
  source/potfit/pdefault.F
  source/potfit/peingutil.F
  source/potfit/peinrun.F
  source/propwf/autocorr.F
  source/propwf/zeigprop.F

New file:
  inputs/mulpack_singleset.inp

------------------------------------------------------------------------
mctdhall 84.33  Mon, 25 Jun  2007  (dieter)  ###########################

1) expect84 knows now the options -nofs and -x (thanks to Sascha).
2) showsys84  knows now the options -nofs.
3) Reading initial WFs (read-inwf ... end-read-inwf block) works
   now correctly also for multi-packets runs. Note that the
   packets are treated as electronic states and the assignment must
   be hence to state s1, where s1 = (p-1)*nstate + s.
4) Small bug fixed in sillib.

Changed files:
  bin/mbackup
  doc/mctdh/input_docu.html
  install/AdvancedUser/ediff.c
  source/analyse/expect.F
  source/analyse/rdcheck.F
  source/analyse/showsys.F
  source/geninwf/getpsi.F
  source/lib/ode/sillib.f
  source/opfuncs/funcanld.F
  source/opfuncs/usersrf.F

------------------------------------------------------------------------
mctdhall 84.32  Tue, 17 Apr  2007  (dieter)  ###########################

1) Small additions to guide and HTML docu.
2) This is the Internet Version 84.0

Changed files:
  bin/mhelp
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/running.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  source/opfuncs/funcsrf.F
  source/propwf/fp_alloc.c
  source/propwf/hlochphi.F

------------------------------------------------------------------------
mctdhall 84.30  Mon, 16 Apr  2007  (michael)  ##########################

1) The parallelisation of the mattens and omattens routines is removed.
   The code is still there but it is commented out (for later use).
2) Mutual exclusions (mutex) introduced to reduce the memory used for
   the shared memory parallelisation.

Changed files:
  bin/mhelp
  bin/phelp
  doc/mctdh/input_docu.html
  source/include/posthr.inc
  source/lib/linear/mmlib.f
  source/propwf/calcha.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/logint.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/propwfwrap.c
  source/propwf/summf.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.29  Fri, 13 Apr  2007  (dieter)  ###########################

1) muld-potentials ignored time-dpendence. Bug fixed. Thanks to
   O. Kuehn who noted the bug.
2) Keyword read1d added. Similar to readsrf, but for 1D potentials.


Changed files:
  bin/phelp
  bin/plenerd
  doc/equations/hhham.gif
  doc/mctdh/ham_docu.html
  install/README
  install/compile.cnf_be
  install/compile.cnf_le
  install/install_mctdh
  source/genoper/asshop.F
  source/genoper/heinlab.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/genoper/heinutil.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/runoper.F
  source/opfuncs/funcsrf.F
  source/propwf/hlochphi.F

------------------------------------------------------------------------
mctdhall 84.28  Mon, 02 Apr  2007  (dieter)  ###########################

1) The recent changes of Graham were transfered from 83.220
2) Bug in funcgrd.f fixed (qdq). Thanks to Graham who noted the bug.
3) Hamiltonians are now classified as real/complex in op.log
4) Subroutine ccalcintensity on diag.F is renamed to dcalcintensity
   to avoid problems with Fortran checker.

Changed files:
  bin/phelp
  doc/mctdh/input_docu.html
  doc/vcham/example/crco5_1_05l.com
  doc/vcham/example/crco5_close.dat
  doc/vcham/example/crco5_pnt.inp
  doc/vcham/example/go.com
  doc/vcham/vchfit_docu.html
  doc/vcham/vcpnt_docu.html
  doc/vcham/vctrans_docu.html
  install/AdvancedUser/getrsync1
  install/compile.cnf_be
  install/compile.cnf_le
  source/analyse/diag.F
  source/genoper/findknum.F
  source/genoper/logop.F
  source/include/vcglobal.inc
  source/include/vcham.inc
  source/include/vchfit.inc
  source/include/vcmaxset.inc
  source/include/vcplot.inc
  source/include/vcpnt.inc
  source/include/vctrans.inc
  source/mctdh/einsbas.F
  source/opfuncs/funcgrd.f
  source/opfuncs/funcsrf.F
  source/vcham/iofiles.F
  source/vcham/memvcham.F
  source/vcham/output.F
  source/vcham/rddata.F
  source/vcham/symmetry.F
  source/vcham/utils.F
  source/vcham/vchfit.F
  source/vcham/vcplot.F
  source/vcham/vcpnt.F
  source/vcham/vctrans.F

Added Files:
  vcham_inputs/d3h_1_2.set
  vcham_inputs/d3h_2_2.set
  vcham_inputs/d3h_8_2.set
  vcham_inputs/d3h_8_3.set
  vcham_inputs/test_vchfit1.inp


------------------------------------------------------------------------
mctdhall 84.27  Sat, 17 Mar  2007  (dieter)  ###########################

1) Bug fixed in operator summation (identical lines with el. states).
2) HTML text "Installation and Compilation" updated.


Changed files:
  doc/mctdh/changes_docu.html
  doc/mctdh/gen_docu.html
  doc/mctdh/problems.html
  install/Makefile
  source/genoper/heinsort.F
  source/genoper/htmsetup.F

------------------------------------------------------------------------
mctdhall 84.26  Fri, 16 Mar  2007  (dieter)  ###########################

1) New surfaces gauss1D and gauss2D added to funcsrf.F
2) Some small corrections in plotutils.F. showsys can now again
   produce overlay plots. This feature was lost when switching from
   GNUPLOT-3 to GNUPLOT-4

Changed files:
  bin/phelp
  doc/guide/include/boson.tex
  doc/mctdh/ham_docu.html
  doc/mctdh/trouble.html
  source/analyse/plotutils.F
  source/lib/linear/mmlib.f
  source/lib/linear/mtlib.f
  source/lib/ode/rdavlib.f
  source/opfuncs/funcsrf.F

------------------------------------------------------------------------
mctdhall 84.25  Mon, 12 Mar  2007  (frank)  ############################

- For absoft, don't link with pthread library.

Changed files:
  install/compile.cnf_be
  install/compile.cnf_le

------------------------------------------------------------------------
mctdhall 84.24  Fri, 09 Mar  2007  (dieter)  ###########################

1) Bug fixed in findknum. An incorrect operator was build when there
   was more than one HAMILTONIAN-SECTION and less uncorrelated
   operators than electronic states.

Changed files:
  source/genoper/findknum.F
  source/mctdh/mdefault.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 84.23  Wed, 07 Mar  2007  (dieter)  ###########################

1) Unused variables removed from parameter-lists of various subroutines.
2) mdiff now knows the option -W to ignore differences in white spaces.
3) Small changes in guide.

Changed files:
  bin/mdiff
  bin/phelp
  doc/guide/examples/p3d1_20.inp
  doc/guide/examples/p3d1_DW.op
  doc/guide/include/boson.tex
  doc/guide/include/running.tex
  doc/mctdh/changes_cont.html
  doc/mctdh/changes_docu.html
  install/platform.cnf.def
  install/platform.cnf.priv.template
  source/analyse/adproj.F
  source/analyse/aoverlap.F
  source/analyse/chnpot.F
  source/analyse/crosscorr.F
  source/analyse/dengen.F
  source/analyse/efield.F
  source/analyse/flxinput.F
  source/analyse/flxprj.F
  source/analyse/flxutils.F
  source/analyse/norm.F
  source/analyse/ortho.F
  source/analyse/overlap.F
  source/analyse/pexpect.F
  source/analyse/psi2rst.F
  source/analyse/showpot.F
  source/analyse/showrst.F
  source/analyse/showspf.F
  source/gendvr/einpbas.F
  source/geninwf/eininwf.F
  source/geninwf/genphi.F
  source/geninwf/genphi1.F
  source/geninwf/getpsi.F
  source/geninwf/opwf.F
  source/geninwf/transmf.F
  source/genoper/asshop.F
  source/genoper/htmsetup.F
  source/lib/ode/odesim/oded85.f
  source/lib/ode/odesim/odedp5.f
  source/lib/ode/rdavlib.f
  source/lib/utilities/enoi.f
  source/lib/utilities/splinenm.f
  source/mctdh/psiutil.F
  source/mctdh/rdoper.F
  source/opfuncs/callanld.f
  source/opfuncs/callmuld.f
  source/opfuncs/func2kleg.F
  source/potfit/diagrs.F
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/getpes.F
  source/potfit/iteration.F
  source/potfit/peinproj.F
  source/potfit/pesfit.F
  source/potfit/projcalc.F
  source/potfit/projutil.F
  source/potfit/runpfit.F
  source/potfit/runproj.F
  source/potfit/vpotpars.F
  source/potfit/weights.F
  source/potfit/wrfit.F
  source/propwf/calcha.F
  source/propwf/density.F
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/getdavmat.F
  source/propwf/hphi.F
  source/propwf/mfields.F
  source/propwf/prop.F

------------------------------------------------------------------------
mctdhall 84.22  Wed, 07 Mar  2007  (michael)  ##########################

1) The parallelisation now needs less memory.

Changed files:
  source/propwf/calcha.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/summf.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.21  Tue, 06 Mar  2007  (michael)  ##########################

1) The documentation for bosonic systems, written by Sascha, has been
   added to the guide.
2) The subroutine "hlochphi1m" has been parallelised for the subroutine
   funkphi (propagation of the single particle functions)

Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/running.tex
  doc/mctdh/input_docu.html
  source/geninwf/eininwf.F
  source/include/posthr.inc
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/propwfwrap.c
  source/propwf/wkparallel.F

New files:
  doc/guide/examples/p3d1_20.inp
  doc/guide/examples/p3d1_DW.op
  doc/guide/include/boson.tex

------------------------------------------------------------------------
mctdhall 84.20  Wed, 28 Feb  2007  (dieter)  ###########################

1) Bug in potfit fixed. Potfit produced a wrong natpot when
   separable weights were used.
2) Output of eigenvalues (in au) in potfit is changed to reduced
   eigenvalues (in eV**2). This is a more meaningful measure.

Changed files:
  bin/phelp
  inputs/co2t.inp
  inputs/hh2.inp
  install/Makefile
  source/analyse/showpot.F
  source/include/pglobal.inc
  source/potfit/diagrs.F
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/wrfit.F

------------------------------------------------------------------------
mctdhall 84.18  Tue, 27 Feb  2007  (michael)  ##########################

1) Small bug in the guide fixed.
2) Two c-Dummy routines added: pthread_create and pthread_join for the
   case that the ptread library is not linked.

Changed files:
  doc/guide/include/progstruct.tex
  install/Makefile

New file:
  source/propwf/DEF_thread.c

------------------------------------------------------------------------
mctdhall 84.17  Mon, 26 Feb  2007  (frank)  ############################

1) Implemented summation of products of real side-diagonal operators.
   This facilitates exact calculations when using FT'd potentials by
   decreasing memory and CPU consumption.
   Also two bugfixes in htmprodsd.

2) New surface "h4bmkprr": BMKP with rigid-rotor approximation.

3) A tiny correction to the guide.

Changed files:
  bin/phelp
  doc/guide/examples/nocl1.srf
  doc/guide/include/analysis.tex
  doc/mctdh/ham_docu.html
  source/genoper/asshop.F
  source/genoper/heinsort.F
  source/genoper/htmsetup.F
  source/opfuncs/funcsrf.F

------------------------------------------------------------------------
mctdhall 84.15  Thu, 22 Feb  2007  (michael)  ##########################

1) New keywords implemented to disable the parallisation of the
   different MCTDH routines to save memory.
2) Variables and key-words concerning the parallelisation documented
   in phelp and mhelp.
3) Parallelisation documented in the guide and the MCTDH html page.
4) To the routines phihphi and hlochphi the parameter workc has been
   added. This caused a change in every part of the program where these
   routines are called.

Changed files:
  bin/mhelp
  bin/phelp
  doc/guide/include/running.tex
  doc/mctdh/input_docu.html
  source/analyse/crosscorr.F
  source/analyse/expect.F
  source/analyse/flux.F
  source/analyse/flxutils.F
  source/analyse/fmat.F
  source/geninwf/opwf.F
  source/include/posthr.inc
  source/mctdh/default.F
  source/mctdh/eingabe.F
  source/mctdh/einrun.F
  source/mctdh/mctdh.F
  source/propwf/calcha.F
  source/propwf/einint.F
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/prop1.F
  source/propwf/summf.F
  source/propwf/wkparallel.F

------------------------------------------------------------------------

mctdhall 84.14  Tue, 20 Feb  2007  (dieter)  ###########################

1) There are now three digits for hours in stop file hhh:mm:ss
2) New keyword "skip1dav" implemented for improved relaxation.
3) Routine timespend added. This routine may be called for timing
   purposes.
4) New keyword "no-summf" implemented (for pthreads).
5) Bug fixed in einsbas.F (id keyword and electronic states).
6) Variables "dentype" and "citype" removed.
7) Phse correction and "resolution" (-r option) implemented into
   autospec and plspec.
8) Some formats changed when writing to log and op.log file.
   More memory information is now written to log file.

Changed files:
  bin/mcg
  bin/phelp
  bin/plspec
  doc/analyse/analyse_docu.html
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/running.tex
  doc/mctdh/input_docu.html
  install/Makefile
  install/README
  install/mctdh.profile
  install/mctdh.profile.csh
  source/analyse/adproj.F
  source/analyse/aoverlap.F
  source/analyse/autospec.F
  source/analyse/compare.F
  source/analyse/crosscorr.F
  source/analyse/crosspec.F
  source/analyse/dengen.F
  source/analyse/di2ad.F
  source/analyse/efield.F
  source/analyse/expect.F
  source/analyse/fdmatch.F
  source/analyse/flxinput.F
  source/analyse/flxprj.F
  source/analyse/flxutils.F
  source/analyse/joinpsi.F
  source/analyse/maxpe.F
  source/analyse/ortho.F
  source/analyse/overlap.F
  source/analyse/rdautoe.F
  source/analyse/rdfiles.F
  source/analyse/rdgrid.F
  source/analyse/showspf.F
  source/analyse/showsys.F
  source/analyse/zeigausw.F
  source/fd_real/input.F
  source/geninwf/getpsi.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/genoper/einoper.F
  source/genoper/findknum.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/runoper.F
  source/include/compdat.inc
  source/include/global.inc
  source/include/operdef.inc
  source/include/posthr.inc
  source/include/psidef.inc
  source/include/runprop.inc
  source/lib/linear/mtlib.f
  source/lib/ode/rdavlib.f
  source/lib/utilities/splinenm.f
  source/mctdh/compdat.F
  source/mctdh/default.F
  source/mctdh/eingutil.F
  source/mctdh/einrun.F
  source/mctdh/einsbas.F
  source/mctdh/iogrddef.F
  source/mctdh/iopsidef.F
  source/mctdh/iorst.F
  source/mctdh/logdat.F
  source/mctdh/mctdh.F
  source/mctdh/mdefault.F
  source/mctdh/rdoper.F
  source/opfuncs/potof.f
  source/potfit/peinbas.F
  source/potfit/potfit.F
  source/potfit/projection.F
  source/potfit/wrfit.F
  source/propwf/calcha.F
  source/propwf/daten.F
  source/propwf/hphi.F
  source/propwf/mfields.F
  source/propwf/opendat.F
  source/propwf/phihphi.F
  source/propwf/prop.F
  source/propwf/propwfwrap.c
  source/propwf/psiout.F
  source/propwf/rk5.F
  source/propwf/rk8.F
  source/propwf/summf.F
  source/propwf/wkparallel.F
  source/propwf/zeigprop.F
  source/surfaces/lsth.f

New File:
  install/platform.cnf.priv.template

------------------------------------------------------------------------

mctdhall 84.13  Fri, 26 Jan  2007  (frank)  ############################

- Removed elk-test inputs for the density tests, as these are no longer
  supported. elk_test_gen now runs without complaints.

- For the Heidelberg group on i686, g77 is now the default compiler
  instead of absoft, as the absoft binaries always crash when linked
  with pthreads. (And nowadays, g77 binaries are faster anyway.)

Changed files:
  bin/elk_test
  bin/elk_test_gen
  install/platform.cnf.csh.hd
  install/platform.cnf.hd
Removed files:
  elk_inputs/test50.inp
  elk_inputs/test51.inp
  elk_inputs/test52.inp
  elk_inputs/test53.inp
  elk_inputs/test54.inp
  elk_inputs/test55.inp
  elk_inputs/test56.inp
  elk_inputs/test57.inp
  elk_inputs/test58.inp
  elk_inputs/test59.inp
  elk_inputs/test60.inp
  elk_inputs/test61.inp

------------------------------------------------------------------------

mctdhall 84.12  Tue, 19 Dec  2006  (dieter)  ###########################

1) Memory allocation changed for improved relaxation.
   The arrays Krylov and HKrylov are allocated individually.
   This allows to allocate more than 32 GB for improved relaxation.

Changed files:
  install/Makefile
  source/include/global.inc
  source/mctdh/default.F
  source/mctdh/einsbas.F
  source/mctdh/logdat.F
  source/mctdh/mctdh.F
  source/mctdh/mdefault.F
  source/propwf/fp_alloc.c
  source/propwf/integrat.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F
  source/propwf/runprop.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 84.11  Wed, 13 Dec  2006  (frank)  ############################

1) New keyword "natpopstop" (run-section):
   Stop propagation when the lowest natural population exceeds a threshold.
   See documentation for details.

   Changed files:
	bin/phelp
	doc/mctdh/input_docu.html
	source/include/runprop.inc
	source/mctdh/einrun.F
	source/mctdh/mdefault.F
	source/propwf/prop.F

2) compile.cnf_[bl]e:
   - removed "-fbounds-check" from gfortran debug options, it gives false
     positives when arrays are declared without specific size.

   Changed files:
	install/compile.cnf_be
	install/compile.cnf_le

3) Files named "adwkb" have the same structure as "enerd" files and
   must be treated the same.

   Changed files:
	source/analyse/flxutils.F
	source/analyse/twprob.F

------------------------------------------------------------------------
mctdhall 84.10  Tue, 12 Dec  2006  (dieter)  ###########################

1) -pthread and -lpthread added to some compilers (compile.cnf_?e)
2) Memory allocation enlarged to 16 GB
3) autospec (plspec) now prints the moments.


Changed files:
  install/Makefile
  install/compile.cnf_be
  install/compile.cnf_le
  source/analyse/autospec.F
  source/analyse/mmemtest.c
  source/mctdh/default.F
  source/mctdh/mctdh.F
  source/potfit/fpot_alloc.c
  source/potfit/fproj_alloc.c
  source/potfit/potfit.F
  source/potfit/projection.F
  source/propwf/fp_alloc.c
  source/propwf/logint.F
  source/propwf/phihphi.F

------------------------------------------------------------------------
mctdhall 84.8  Mon, 11 Dec  2006  (michael)  ###########################

1) expect is parallel again.
2) fpthreadcreate and fpthreadjoin removed from posthr.inc.


Changed files:
  source/analyse/expect.F
  source/include/posthr.inc
  source/propwf/calcha.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/summf.F

------------------------------------------------------------------------
mctdhall 84.7  Wed, 06 Dec  2006  (michael)  ###########################

1) In source/lib/linear/lalib.f  subroutine mattens has been changed.
   Two loops have been changed. MCTDH performs better now.
2) The shared memory parallelisation has been included, as far as it
   exists.
3) In source/opfuncs/funcanld.F  absin has been included.
   absin=abs(sin)

Changed files:
  install/Makefile
  source/lib/linear/lalib.f
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/opfuncs/funcanld.F
  source/propwf/calcha.F
  source/propwf/function.F
  source/propwf/hlochphi.F
  source/propwf/mfields.F
  source/propwf/phihphi.F
  source/propwf/summf.F
  source/propwf/zeigprop.F
New files:
  source/include/posthr.inc
  source/propwf/parallel.c
  source/propwf/propwfwrap.c
  source/propwf/wkparallel.F

------------------------------------------------------------------------
mctdhall 84.6  Wed, 15 Nov  2006  (dieter)  ############################

1) Small changes in showpot (warning when vpot/natpot info differ).
2) twprop of V83 copied to V84.

Changed files:
  source/analyse/showpot.F
  source/analyse/twprob.F
  source/include/twprob.inc

------------------------------------------------------------------------
mctdhall 84.5  Tue, 14 Nov  2006  (frank)  #############################

1) showpot: fixed a bug in pesfit.F which broke plotting of natpot
   files (bug introduced in 83.208, my bad).

2) compile: new option -t to put the CompDir in a different directory
   than $MCTDH_DIR. Useful when the NFS server is slow.

Changed files:
  bin/compile
  source/potfit/pesfit.F

------------------------------------------------------------------------
mctdhall 84.4  Mon, 13 Nov  2006  (dieter)  ############################

1) Bug in showpot fixed.
2) Bug with A-coeff fixed.
3) Some small corrections.

Changed files:
  bin/phelp
  source/analyse/adpop.F
  source/analyse/diag.F
  source/analyse/flxinput.F
  source/analyse/plotutils.F
  source/analyse/showpot.F
  source/geninwf/adiabwkb.F
  source/geninwf/gencoeff.F
  source/geninwf/genpsi.F
  source/geninwf/runinwf.F
  source/geninwf/transmf.F
  source/mctdh/rdoper.F
  source/propwf/function.F

------------------------------------------------------------------------
mctdhall 84.2  Wed, 08 Nov  2006  (aditya)  ############################

Backport of 83.211 to 84.1

1) A new keyword "nsym2d" has been added which can be specified in the
   "Init_WF-Section". nsym2d takes a 2D unsymmetrized function and makes
   symmetric and antisymmetric combinations of it.  The norms of the
   new functions are stored in the array "nsym2dnorm" and are called upon
   later to be multiplied to the "psi" array.

2) Changes have been made in the diabatic correction scheme in the
   "transmf.F" file, now the "correction" keyword can be used along
   with the "A-coeff" section in  Init_Wf-Section.

3) The script "pladwkb" has been renamed as "plenerd". So the
   "correction" keyword, if mentioned in the Init_WF-Section, now creates
   the energy distribution file "enerd" instead of the "adwkb" file. The
   old script "pladwkb" is still available though.

4) New example input for the nsym2d feature.

Changed files:
  bin/phelp
  source/analyse/flxinput.F
  source/analyse/flxutils.F
  source/analyse/plotutils.F
  source/analyse/twprob.F
  source/geninwf/adiabwkb.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/genpsi.F
  source/geninwf/runinwf.F
  source/geninwf/transmf.F
  source/include/channels.inc
  source/include/psidef.inc
  source/include/runinwf.inc
  source/mctdh/closedat.F
  source/mctdh/default.F
  source/propwf/prop1.F
New files:
  bin/plenerd
  inputs/H2H2_nsym.inp

------------------------------------------------------------------------
mctdhall 84.1  Mon, 06 Nov  2006  (dieter)  ############################

New Major Version (Branch) created: 84

1) This version uses less memory, because the hpsi array is much
   shorter. Because of that, it may use (slightly) more CPU time.
2) This version no longer supports density operator propagation
   and s-mctdh (selected CI).

Deleted files:
  source/analyse/herma.F
  source/geninwf/genrho1.F
  source/geninwf/getrho1.F
  source/geninwf/getrho2.F
  source/propdo/*
  source/propwf/ciselect.F
  source/lib/ode/sodlib.f
  source/lib/linear/d1tens.f
  source/lib/linear/d2tens.f
  source/lib/linear/ttlib.f

Changed files:
  bin/compile
  bin/elk_test
  bin/mbackup
  bin/mdiff
  bin/mkMpatch
  bin/optcntrl
  bin/phelp
  bin/plcap
  bin/plfdspec
  bin/plgpop
  bin/plnat
  bin/plqdq
  bin/plspec
  bin/plstate
  changelog
  install/Makefile
  install/mctdh.profile
  doc/analyse/analyse_docu.html
  doc/code/guidelines_hd.html
  doc/guide/guide.tex
  doc/guide/include/analysis.tex
  doc/guide/include/hamilton.tex
  doc/guide/include/pbasis.tex
  doc/guide/include/potfit.tex
  doc/guide/include/running.tex
  doc/guide/include/tutorial.tex
  doc/index.html
  doc/latex/symtab.tex
  doc/mctdh/backup.html
  doc/mctdh/gen_docu.html
  doc/mctdh/ham_cont.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input_cont.html
  doc/mctdh/input_docu.html
  doc/mctdh/mctdh_docu.html
  doc/mctdh/trouble.html
  doc/potfit/progdocu.html
  doc/vcham/vchfit_docu.html
  doc/vcham/vcpnt_docu.html
  doc/vcham/vctrans_docu.html
  source/analyse/adpop.F
  source/analyse/adproj.F
  source/analyse/aoverlap.F
  source/analyse/autospec.F
  source/analyse/chninp.F
  source/analyse/compare.F
  source/analyse/crosscorr.F
  source/analyse/crosspec.F
  source/analyse/dengen.F
  source/analyse/di2ad.F
  source/analyse/diag.F
  source/analyse/efield.F
  source/analyse/expect.F
  source/analyse/fdcheck.F
  source/analyse/fdmatch.F
  source/analyse/flux.F
  source/analyse/flxinput.F
  source/analyse/flxprj.F
  source/analyse/flxutils.F
  source/analyse/fmat.F
  source/analyse/guessfld.f
  source/analyse/jinpol.F
  source/analyse/joinpsi.F
  source/analyse/mmemtest.c
  source/analyse/norm.F
  source/analyse/ortho.F
  source/analyse/overlap.F
  source/analyse/plotutils.F
  source/analyse/probsq.F
  source/analyse/psi2ex.F
  source/analyse/psi2rst.F
  source/analyse/rdautoe.F
  source/analyse/rdcheck.F
  source/analyse/rdgpop.F
  source/analyse/rdsteps.F
  source/analyse/reflex.F
  source/analyse/showd1d.F
  source/analyse/showrst.F
  source/analyse/showspf.F
  source/analyse/showsys.F
  source/analyse/statepop.F
  source/analyse/sumspec.F
  source/analyse/twprob.F
  source/analyse/vminmax.F
  source/analyse/zeigausw.F
  source/gendvr/einpbas.F
  source/geninwf/chkinwf.F
  source/geninwf/eininwf.F
  source/geninwf/gencoeff.F
  source/geninwf/genphi.F
  source/geninwf/genpsi.F
  source/geninwf/getpsi.F
  source/geninwf/meminwf.F
  source/geninwf/opwf.F
  source/geninwf/orthowf.F
  source/geninwf/runinwf.F
  source/geninwf/zeiginwf.F
  source/genoper/einoper.F
  source/genoper/findknum.F
  source/genoper/heingabe.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/genoper/heinutil.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/genoper/wroper.F
  source/genoper/zeigoper.F
  source/include/aglobal.inc
  source/include/compdat.inc
  source/include/crocofly.inc
  source/include/global.inc
  source/include/hpsi.inc
  source/include/operdef.inc
  source/include/paths.inc
  source/include/psidef.inc
  source/include/runprop.inc
  source/include/versions.inc
  source/lib/linear/mmlib.f
  source/mctdh/compdat.F
  source/mctdh/eingabe.F
  source/mctdh/einrun.F
  source/mctdh/einsbas.F
  source/mctdh/iogrddef.F
  source/mctdh/iopsidef.F
  source/mctdh/iorst.F
  source/mctdh/mctdh.F
  source/mctdh/mdefault.F
  source/mctdh/memhops.F
  source/mctdh/rdoper.F
  source/mctdh/wrhtxt.F
  source/potfit/direct.F
  source/potfit/zeigpfit.F
  source/propwf/autocorr.F
  source/propwf/calcha.F
  source/propwf/chkprop.F
  source/propwf/crocofly.F
  source/propwf/density.F
  source/propwf/diagham.F
  source/propwf/einint.F
  source/propwf/expectval.F
  source/propwf/function.F
  source/propwf/getdiagonal.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/initprop.F
  source/propwf/integrat.F
  source/propwf/logint.F
  source/propwf/memprop.F
  source/propwf/mfields.F
  source/propwf/orben.F
  source/propwf/output.F
  source/propwf/phihphi.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/propcmfada.F
  source/propwf/psiout.F
  source/propwf/runprop.F
  source/propwf/trafonat.F
  source/propwf/zeigprop.F
  source/vcham/utils.F
  source/vcham/vcplot.F
  source/vcham/vctrans.F

------------------------------------------------------------------------
mctdhall 83.209  Mon, 06 Nov  2006  (dieter)  ##########################

1) Identical lines of the operator tableau (Hamiltonian-Section)
   are now summed correctly. There is no longer a need to sum
   them "by hand".
2) With the keyword "gengmat" (Run-Section) or the option "-gmat"
   mctdh generates a matrix-element of the G-matrix as pes-file.
   This is useful for checking the correctness of an implemented
   kinetic energy operator.
3) Potfit and mctdh are cleaned up. Some unused routines removed
   from mctdh.


Removed routines:
vshiftk         (source/propwf/hphi.F)
vshiftk2        (source/propwf/hphi.F)
getevecprod     (source/potfit/directutil.F)
commutator      (source/propdo/d2mfields.F)
d1calchunaloch2 (source/propdo/d1calcha.F)
psiindex        (source/propwf/ciselect.F)
genselect1      (source/propwf/ciselect.F)
genselect       (source/propwf/ciselect.F)

Added routines:
schmidtorthor   (source/lib/linear/schmidtortho.f)

Changed files:
  bin/elk_test
  bin/mbackup
  bin/mhelp
  bin/phelp
  doc/analyse/analyse_docu.html
  doc/latex/symtab.tex
  doc/mctdh/input_docu.html
  install/Makefile
  install/bashpath
  install/platform.cnf.def
  source/analyse/chnpot.F
  source/analyse/overlap.F
  source/analyse/plotutils.F
  source/analyse/showpot.F
  source/analyse/showsys.F
  source/genoper/heinsort.F
  source/genoper/logop.F
  source/genoper/runoper.F
  source/include/aglobal.inc
  source/include/global.inc
  source/include/runpfit.inc
  source/lib/linear/schmidtortho.f
  source/mctdh/eingutil.F
  source/mctdh/einrun.F
  source/mctdh/mdefault.F
  source/mctdh/wrhtxt.F
  source/opfuncs/funcanld.F
  source/potfit/diagrs.F
  source/potfit/direct.F
  source/potfit/directutil.F
  source/potfit/fiterr.F
  source/potfit/vecs.F
  source/potfit/wrfit.F
  source/potfit/zeigpfit.F
  source/propdo/d1calcha.F
  source/propdo/d1zeigprop.F
  source/propdo/d2mfields.F
  source/propwf/ciselect.F
  source/propwf/hphi.F

Remwoved files:
  source/propdo/d1normpsi.F

------------------------------------------------------------------------
mctdhall 83.208  Tue, 31 Oct  2006  (frank)  ###########################

- Initial support for sub-particle operators, i.e. operator
  terms that do not act on the full mode, but on more than
  1 DOF.
  Technical details:
  * 1st DOF that the operator term acts on is in htmadof(h)
  * number of DOFs that it acts on is in htmndof(h)
  * subroutine GETVGN can be used to get corresponding
    vgdim,gdim,ngdim values
  Status:
  * implementation finished for real diagonal terms (including
    multiplying out 1D (side-)diagonal terms into one multi-D
    (side-)diagonal term).
  * sub-particle operator terms can be created by reading a
    natpot where some, but not all DOFs of an mctdh-mode are
    combined.
  Limitations:
  * all DOFs that the term acts on must be consecutive in MCTDH
    ("no holes").
  Long-term ideas:
  * htmadof/htmndof actually could fully replace htmdof/htmmode.
    For consistency one should replace the latter everywhere...

- GenOper: fixed multiplication of 2D KLeg ops with diagonal terms
  acting on K (often used for "j_p/j_m x cpp/cmm") in cases where
  the KLeg is combined with other DOFs.

- Removed support for FT-natpots, this makes the code much clearer
  in many places.

Changed files:
  bin/phelp
  doc/potfit/projection.html
  source/analyse/adproj.F
  source/analyse/chnpot.F
  source/analyse/showpot.F
  source/geninwf/genpsi.F
  source/genoper/asshop.F
  source/genoper/einoper.F
  source/genoper/heinsort.F
  source/genoper/heinutil.F
  source/genoper/hintern.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/genoper/runoper.F
  source/genoper/wroper.F
  source/genoper/zeigoper.F
  source/include/operdef.inc
  source/include/runpfit.inc
  source/mctdh/einsbas.F
  source/mctdh/iodvrdef.F
  source/mctdh/iogrddef.F
  source/mctdh/mdefault.F
  source/mctdh/rdnatpot.F
  source/mctdh/rdoper.F
  source/potfit/getpes.F
  source/potfit/pdefault.F
  source/potfit/peincorwei.F
  source/potfit/peinproj.F
  source/potfit/pesfit.F
  source/potfit/projcalc.F
  source/potfit/projutil.F
  source/potfit/vpotpars.F
  source/potfit/wrfit.F
  source/propwf/hphi.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 83.207  Fri, 06 Oct  2006  (dieter)  ##########################

1) Bug fixed in potfit. The fit-error was not correctly determined
   for 2D potentials. (Thanks to Frank for noting this bug).
2) New keyword "symorb" (Init_WF-Section). This allows to symmetrise
   (or to mix) two sets of SPFs.
3) Small changes in showpot, vpot will be plotted if there is no natpot.

Changed files:
  bin/mbackup
  bin/phelp
  doc/mctdh/input_docu.html
  source/analyse/showpot.F
  source/geninwf/eininwf.F
  source/geninwf/genphi1.F
  source/geninwf/genpsi.F
  source/geninwf/runinwf.F
  source/include/runinwf.inc
  source/lib/linear/schmidtortho.f
  source/potfit/direct.F
  source/potfit/pesfit.F

------------------------------------------------------------------------
mctdhall 83.206  Fri, 29 Sep  2006  (dieter)  ##########################

1) Major changes in potfit. The program code is now slimmer, e.g. the
   possibility of generating FT-natpots is removed (use projection).
   Potfit now uses less memory and converges faster. The evaluation of
   the fit error may now be done less often. (See docu "niteration").
   The maximal buffer size may be set. (See docu "buffer")
2) Default plottask of showpot is now 1 (vfit) rather than 4 (abs(vpot-vfit)).
3) rdsteps works now correctly, even if the steps file is incomplete.

Changed files:
  doc/guide/examples/nocl1.op
  doc/guide/examples/pyr.op
  doc/guide/guide.tex
  doc/mctdh/ham_docu.html
  doc/potfit/input.html
  source/analyse/rdsteps.F
  source/analyse/showpot.F
  source/include/pglobal.inc
  source/include/runpfit.inc
  source/potfit/coeffs.F
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/getpes.F
  source/potfit/iteration.F
  source/potfit/pdefault.F
  source/potfit/peingutil.F
  source/potfit/peinoper.F
  source/potfit/peinrun.F
  source/potfit/peinsepwei.F
  source/potfit/pesfit.F
  source/potfit/potfit.F
  source/potfit/vecs.F
  source/potfit/vpotpars.F
  source/potfit/wrfit.F
  source/potfit/zeigpfit.F
  source/propwf/prop1.F


------------------------------------------------------------------------
mctdhall 83.205  Tue, 19 Sep  2006  (frank)  ###########################

- Addition to the guide describing the new method for Fourier-
  transforming potentials (in potfit chapter).
- Adjusted the example operator/input files accordingly.

Changed files:
  doc/guide/guide.bbl
  doc/guide/include/potfit.tex
  operators/H2H2.op
  operators/bmkpe.op
  pinputs/bmkpe_fit_000.inp
  pinputs/bmkpe_fit_020.inp
  pinputs/bmkpe_fit_200.inp
  pinputs/bmkpe_fit_220.inp
  pinputs/bmkpe_fit_221.inp
  pinputs/bmkpe_fit_222.inp
  pinputs/bmkpe_proj.inp
New files:
  doc/guide/examples/4atoms.op
  doc/guide/examples/bmkpproj.inp
  doc/guide/figures/4atoms.eps

------------------------------------------------------------------------
mctdhall 83.204  Fri, 01 Sep  2006  (dieter)  ##########################

Bug in memory allocation for symcoeff fixed. (Sascha noted the bug).

Changed files:
  source/geninwf/genpsi.F
  source/geninwf/zeiginwf.F
  source/propwf/prop1.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 83.203  Thu, 31 Aug  2006  (frank)  ###########################

Major changes to support a new method for using Fourier-transformed
potfits. The new method does not use the FT feature of potfit itself;
rather the Fourier components are calculated with projection and
are then potfitted separately. The shifting in K is then accomplished
with the (k)shift operator. More detailed instruction for this new
method will be given in a future addition to the guide.

The advantage of the new method is that it avoids completely the
use of npotk terms (the implementation of which nobody seems to
understand any more). Furthermore, the shift operator now belongs
to a new class of "side-diagonal" operators (i.e. matrices where
only one side diagonal is non-zero). The tensor product of such
operators is again a side-diagonal operator and can therefore be
stored and applied efficiently. Additionally, the trick of summing
the products of mean-field matrices times mode operators (Review
section 5.2.5) can be expanded from just diagonal mode operators
also to side-diagonal mode operators (but one must take care to
only sum terms that occupy the same side diagonal, of course). Thus
the CMF propagation of the SPFs is now almost as fast again as
before the bugfix in 83.193.

The new method is also general enough that it works out of the
box for modes with more than one KLeg. :)

Technical details:
1) New 1D operator types for side-diagonal operators:
   htmtype=12: real
   htmtype=13: imaginary
   htmtype=14: complex
   Only the elements of the non-zero side-diagonal will be stored.
2) New array htmshift, it stores which side-diagonal is non-zero.
3) The kshift operator was renamed to "shift" as its application is
   technically not restricted to K dofs. The old name "kshift" is
   still available as a synonym.
4) During operator buildup (routine sortmode), products of 1D
   unit/diagonal/side-diagonal operators are flagged as forming
   a multi-D side-diagonal operator. These multi-D side-diagonal
   operators are later explicitly multiplied out, similar to the
   formation of multi-D diagonal operators from 1D diagonal ops.
5) The kinop array (which is used to distinguish diagonal from
   non-diagonal operators) has changed type from logical to integer,
   values less than 0 are used to encode side-diagonal operators.
6) The array which stores the sum over products of mean-field matrices
   and particle operators has been expanded, there is now one such
   array for each different htmshift value occuring among the particle
   operators for one mode. (see arrays nhtmshift, ihtmshift, zmfsum1)
7) New library file "sdlib.f" which contais routines for side-diagonal
   matrices.
8) "oper" file format changed, therefore increase of version number to
   8.3.14

Changed files:
  bin/phelp
  doc/guide/guide.tex
  doc/index.html
  doc/latex/symtab.tex
  install/Makefile
  source/genoper/asshop.F
  source/genoper/findknum.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/genoper/runoper.F
  source/genoper/wroper.F
  source/genoper/zeigoper.F
  source/include/global.inc
  source/include/operdef.inc
  source/include/runprop.inc
  source/include/versions.inc
  source/lib/utilities/numeric.f
  source/mctdh/mdefault.F
  source/mctdh/rdoper.F
  source/opfuncs/funcgrd.f
  source/opfuncs/funckleg.F
  source/propdo/d1hlochphi.F
  source/propdo/d1hphi.F
  source/propdo/d1summf.F
  source/propdo/d2summf.F
  source/propwf/hlochphi.F
  source/propwf/hphi.F
  source/propwf/orben.F
  source/propwf/summf.F
  source/propwf/zeigprop.F
Added files:
  source/lib/linear/sdlib.f

------------------------------------------------------------------------
mctdhall 83.202  Tue, 29 Aug  2006  (dieter)  ##########################

1) Bug fixed in orthowf.F . Orthogonalisation failed for complex WFs.
   (Thanks to F. Richter for noting the problem).
2) Bug fixed in optcntrl (-i option).

Changed files:
  bin/mdiff
  bin/mdircp
  bin/optcntrl
  doc/analyse/analyse_docu.html
  doc/guide/include/hamilton.tex
  doc/mctdh/trouble.html
  install/AdvancedUser/Makefile
  operators/H2H2.op
  operators/co2.op
  source/analyse/fdcheck.F
  source/geninwf/orthowf.F

------------------------------------------------------------------------
mctdhall 83.201  Tue, 22 Aug  2006  (frank)  ###########################

1) Various fixes to input files, analyse routines, and the tutorial
   tex source, to bring the tutorial up-to-date with the current
   MCTDH version.

Changed files:
  bin/optcntrl
  doc/guide/figures/nocl1spec.ps
  doc/guide/figures/pyr4spec.ps
  doc/guide/include/tutorial.tex
  inputs/co2_gs.inp
  inputs/hh2.inp
  source/analyse/autospec.F
  source/analyse/fdcheck.F
  source/geninwf/adiabwkb.F
Added files:
  doc/guide/figures/hh2flux.ps

------------------------------------------------------------------------
mctdhall 83.200  Thu, 27 Jul  2006  (frank)  ###########################

1) Huge speedup for potfit.
   In the routines "mrpot" and "fiterr", a tensor cut was calculated
   for every grid point while it is actually only necessary to
   compute it for every grid point of the contracted mode. This was
   fixed by rearranging the code and using a small additional memory
   array. The actual speedup depends strongly on the system, bigger
   systems (large grids) should profit more. (45% speedup was observed
   for pes=h4bmkp)

Changed files:
  bin/phelp
  source/include/pglobal.inc
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/iteration.F
  source/potfit/pesfit.F
  source/potfit/zeigpfit.F

------------------------------------------------------------------------
mctdhall 83.199  Wed, 26 Jul  2006  (dieter)  ##########################

1) Bug fixed in potfit/iteration. This bug was introduced in 83.179
   Many thanks to Frank for locating it.
2) All "direct" statements removed from pinput files.
3) This is the Internet Version 8.3.13 !

Changed files:
  pinputs/hcn.inp
  pinputs/ho2.inp
  pinputs/lsth.inp
  pinputs/noclpot.inp
  pinputs/pjt2.inp
  pinputs/wslfh33.inp
  source/potfit/iteration.F

------------------------------------------------------------------------
mctdhall 83.198  Wed, 26 Jul  2006  (dieter)  ##########################

1) Bug fixed in potfit/direct.F
2) Documentation run through tidy, using /home/mctdh/utils/bin/doctidy
3) Additions to changes_docu.html

Changed files:
  doc/analyse/analyse_docu.html
  doc/examples/op.log.html
  doc/index.html
  doc/mctdh/changes_docu.html
  doc/mctdh/cygwin.html
  doc/mctdh/gen_docu.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input_docu.html
  doc/mctdh/output_docu.html
  doc/mctdh/problems.html
  doc/mctdh/trouble.html
  doc/potfit/contents.html
  doc/potfit/input.html
  doc/potfit/newprojfunc.html
  doc/potfit/progdocu.html
  doc/potfit/proj_contents.html
  doc/potfit/projection.html
  doc/vcham/code.html
  doc/vcham/code_cont.html
  doc/vcham/code_docu.html
  doc/vcham/index.html
  doc/vcham/usage_docu.html
  doc/vcham/vchfit.html
  doc/vcham/vchfit_cont.html
  doc/vcham/vchfit_docu.html
  doc/vcham/vcplot.html
  doc/vcham/vcplot_cont.html
  doc/vcham/vcplot_docu.html
  doc/vcham/vcpnt.html
  doc/vcham/vcpnt_cont.html
  doc/vcham/vcpnt_docu.html
  doc/vcham/vctrans.html
  doc/vcham/vctrans_cont.html
  doc/vcham/vctrans_docu.html
  source/potfit/direct.F
  source/potfit/zeigpfit.F

------------------------------------------------------------------------
mctdhall 83.197  Tue, 25 Jul  2006  (dieter)  ##########################

1) Potfit no longer diagonalizes the density of the contracted mode
   during the first fit. If the contracted mode is large, this
   considerably reduces the memory consumption. But if you ask for
   iterations, this advantage is lost.
2) General qdq operator implemented.
3) "Read-Inwf" is now also possible for exact WFs.
4) Bug fixed in crosscorr.


Changed files:
  bin/mdircp
  bin/phelp
  doc/latex/symtab.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/input_docu.html
  doc/vcham/vchfit_docu.html
  doc/vcham/vcpnt_docu.html
  inputs/LIST_OF_EXAMPLES
  install/install_mctdh
  install/platform.cnf.def
  source/analyse/crosscorr.F
  source/analyse/joinpsi.F
  source/gendvr/einpbas.F
  source/geninwf/eininwf.F
  source/geninwf/getpsi.F
  source/geninwf/runinwf.F
  source/lib/utilities/numeric.f
  source/opfuncs/funcgrd.f
  source/potfit/coeffs.F
  source/potfit/diagrs.F
  source/potfit/direct.F
  source/potfit/fiterr.F
  source/potfit/peingutil.F
  source/potfit/peinoper.F
  source/potfit/vecs.F
  source/potfit/zeigpfit.F
  source/propwf/density.F
  source/propwf/orben.F
  source/surfaces/DEF_h4dj.f


------------------------------------------------------------------------
mctdhall 83.195/6 Mon, 24 Jul  2006  (graham) ###########################

VCHAM programs all MCTDH compatible. Documentation fairly complete.

Changed files:
  install/dcompile
  install/install_mctdh
  source/include/vcglobal.inc
  source/include/vcham.inc
  source/include/vchfit.inc
  source/include/vcmaxset.inc
  source/include/vcplot.inc
  source/include/vctrans.inc

  Almost all files of  doc/vcham/ and  source/vcham/
  have been modified. Several files of these directories were
  deleted and several were added.


------------------------------------------------------------------------
mctdhall 83.194  Mon, 24 Jul  2006  (frank)  ###########################

1) New platform for the Cygwin environment (with GNU compilers)
   which makes it possible to run MCTDH on MS Windows.
   Added a small section on Cygwin in the installation documentation.

   Changed files:
     bin/compile
     doc/mctdh/gen_docu.html
     install/mctdh.profile
     install/platform.cnf.csh.def
     install/platform.cnf.def
   New files:
     doc/mctdh/cygwin.html

2) Documentation on "Installation problems":
   updated Linux-PC section.

   Changed files:
     doc/mctdh/problems.html

------------------------------------------------------------------------
mctdhall 83.193  Fri, 21 Jul  2006  (frank)  ###########################

1) Bugfix: it is wrong to sum the mean-field matrices for npotk
   terms (these come from Fourier-transformed natural potentials),
   since npotk terms are _not_ diagonal (the shift in K makes them
   non-diagonal).
   Not summing these terms however makes propagation of the KLeg-SPFs
   much slower, especially when you have Fourier-transformed natpots
   with many terms. A better solution will be implemented in the
   future.

2) Updated documentation for the h4dj and vdj:... potentials.

Changed files:
  doc/latex/symtab.tex
  doc/mctdh/ham_docu.html
  source/genoper/findknum.F

------------------------------------------------------------------------
mctdhall 83.192  Thu, 20 Jul  2006  (frank)  ###########################

1) platform.cnf*, compile.cnf*
   - moved the GNU compiler detection outside of the Linux section, so
     other platforms can profit from it too
   - the detected compiler versions (and the program names with which
     they are called) are passed to compile.cnf in environment variables

   Changed files:
	bin/compile
	install/compile.cnf_be
	install/compile.cnf_le
	install/platform.cnf.csh.def
	install/platform.cnf.def

2) New operator "kshift" for K dofs. kshift[m] simply shifts K by m.

   Changed files:
	bin/phelp
	doc/latex/symtab.tex
	source/genoper/heinterm.F
	source/opfuncs/funcgrd.f
	source/opfuncs/funckleg.F

3) Support for new surface "h4dj" (H4 potential from Diep-Johnson).

   Changed files:
	bin/phelp
	install/Makefile
	source/opfuncs/func1d.F
	source/opfuncs/funcsrf.F
   New files:
	source/surfaces/DEF_h4dj.f

4) Changed the excitation scheme for the initial SPFs of modes
   with two KLegs in case of (anti)symmetrization. (See routines
   sym2kleg_excite[12].) The new scheme should populate more of
   the m-space. (Still needs testing.)
   Related to this, there is now an additional option for the
   build-section (initwf-section) for KLeg: nspf=x specifies the
   number of 1d spfs which are initially generated (the mode spfs
   are later generated from these).

   Changed files:
	doc/mctdh/input_docu.html
	source/geninwf/eininwf.F
	source/geninwf/genpsi.F
	source/geninwf/zeiginwf.F

------------------------------------------------------------------------
mctdhall 83.191  Wed, 19 Jul  2006  (oriol)  ###########################

 operators of type 0.5*(f(q)dq + dqf(q)) with f=sin,cos,sqrt implemented

Changed files:
  source/opfuncs/funcgrd.f
  doc/latex/symtab.tex

------------------------------------------------------------------------
mctdhall 83.190  Tue, 18 Jul  2006  (dieter)  ##########################

1) Handshake between MCTDH (pop.F) and efield.F implemented.
2) delke (heinsort.F) no longer deletes FT-natpots. Therefore
   genpes now works for FT-natpots (but may not be too useful there).
3) Corrections in ham_docu.html and additions to the tutorial of
   the User's Guide (OCT).
4) Small changes in platform.cnf.def, install_mctdh and compile.
5) Error messages implemented in initextern (init2.F) and peinoper.F
6) Small changes in renterm (heinterm.F) and funcgrd, sdq -> sdq:cos etc.

Changed files:
  bin/compile
  bin/mbackup
  bin/mdircp
  bin/optcntrl
  bin/phelp
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/analysis.tex
  doc/guide/include/hamilton.tex
  doc/guide/include/initwf.tex
  doc/guide/include/integrate.tex
  doc/guide/include/intro.tex
  doc/guide/include/pbasis.tex
  doc/guide/include/potfit.tex
  doc/guide/include/running.tex
  doc/guide/include/tutorial.tex
  doc/mctdh/changes_docu.html
  doc/mctdh/ham_docu.html
  doc/potfit/input.html
  install/AdvancedUser/getrsync1
  install/install_mctdh
  install/platform.cnf.def
  source/analyse/adpop.F
  source/analyse/efield.F
  source/analyse/showd1d.F
  source/gendvr/init2.F
  source/genoper/einoper.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/opfuncs/funcgrd.f
  source/potfit/peinoper.F
  source/propwf/prop.F

------------------------------------------------------------------------
mctdhall 83.189  Thu, 13 Jul  2006  (frank)  ###########################

- fixed typo in platform.cnf.csh.def
- platform.cnf*.def: added warning when gfortran-4.0 is encountered
- platform.cnf*.hd: force default compiler to gfortran (request
  by Dieter)
- mctdhrc: delay cdm_setup until first call of cdm, this makes bash
  startup much faster (especially when the NFS server is busy)

Changed files:
  install/mctdhrc
  install/platform.cnf.csh.def
  install/platform.cnf.csh.hd
  install/platform.cnf.def
  install/platform.cnf.hd

------------------------------------------------------------------------
mctdhall 83.188  Thu, 13 Jul  2006  (frank)  ###########################

1) Updated H2-H2 operator file (now J>0) and related input files.

2) Bug fixed which produced a spurious "prop.fifo" file.

3) Updated gfortran* sections in compile.cnf_{be,le}:
   - "gfortran" is not any longer an alias for "gfortran-64", but chooses
     between 32-/64-bit depending on $MCTDH_PLATFORM.
   - added options "-fconvert={big,little}-endian" (for choosing the
     endianness already at compile time) and "-frecord-marker=4" (to
     avoid the incompatible default 8-byte record markers and become
     compatible with the rest of the world).

4) Changes to platform.cnf.{def,hd}:
   .def: checks if gfortran compiler is at least version 4.1.1
   .hd : default compiler on x86_64 is not any longer forced to g77,
         as now the output files should be compatible even for gfortran.

5) Reverted install_mctdh to version 83.170, the changes introduced
   later are no longer necessary because now we have "-fconvert" for
   gfortran.

6) Tiny bugfix in the potfit documentation.

Changed files:
  doc/potfit/input.html
  inputs/H2H2.inp
  install/compile.cnf_be
  install/compile.cnf_le
  install/install_mctdh
  install/platform.cnf.csh.def
  install/platform.cnf.csh.hd
  install/platform.cnf.def
  install/platform.cnf.hd
  install/warning-gcc34.txt
  operators/H2H2.op
  source/propwf/prop.F
New files:
  install/warning-gcc41.txt
  pinputs/H4cmm.inp
  pinputs/H4cpp.inp

------------------------------------------------------------------------
mctdhall 83.187  Thu, 13 Jul  2006  (michael)  #########################

1) adpop has been changed. Now adpop can use exact wavefunctions.

Changed files:
  source/analyse/adpop.F

------------------------------------------------------------------------
mctdhall 83.185  Mon, 03 Jul  2006  (frank)  ###########################

- added a missing include to dynaccess.c

Changed files:
  source/lib/utilities/dynaccess.c

------------------------------------------------------------------------
mctdhall 83.184  Wed, 28 Jun  2006  (frank)  ###########################

1) New keywords sym2kleg, asym2kleg for initwf-section:
   used to (anti)symmetrize 4D KLeg/K/KLeg/K modes.

   Changed files:
	bin/phelp
	doc/mctdh/input_docu.html
	source/geninwf/chkinwf.F
	source/geninwf/eininwf.F
	source/geninwf/genphi.F
	source/geninwf/genphi1.F
	source/geninwf/genpsi.F
	source/geninwf/getpsi.F
	source/geninwf/runinwf.F
	source/geninwf/zeiginwf.F
   New files:
	source/include/multkleg.inc

2) flux: New projector KLeg2, used for 4D KLeg/K/KLeg/K modes.
   Supports (anti)symmetrization.

   Changed files:
	doc/analyse/analyse_docu.html
	source/analyse/flxprj.F

3) Added "!PRCS:<value>" comments to the include files so that
   the utility "fixincludes" can automatically reset the
   parameter values (maxhtm etc.).

   Changed files:
	source/include/aglobal.inc
	source/include/compdat.inc
	source/include/daten.inc
	source/include/flux.inc
	source/include/global.inc
	source/include/griddat.inc
	source/include/joinpsi.inc
	source/include/linint.inc
	source/include/maxdim.inc
	source/include/maxkoe.inc
	source/include/maxsta.inc
	source/include/operdef.inc
	source/include/pglobal.inc
	source/include/plot.inc
	source/include/runinwf.inc
	source/include/runoper.inc
	source/include/runpfit.inc
	source/include/timing.inc
	source/include/vcglobal.inc
	source/include/vcham.inc
	source/include/vchfit.inc
	source/include/vcmaxset.inc
   New files:
	source/include/README

------------------------------------------------------------------------
mctdhall 83.183  Mon, 26 Jun  2006  (dieter)  ##########################

1) The routines for optimal control bin/optcntrl, efield.F, and prop.F
   are updated. New routine guessfld.F. New input files inputs/optcntrl/*.
2) Bug fixed in funka2 (function.F) (for rrdav) and in symcoeff
   (prop1.F,zeigrop.F)
3) prhosub.F can now compute the (diagonal) momentum representation
   of the particle density. (Done by Sascha).
4) Descrition of fitting of ab-initio data with potfit added to the
   guide. New input files pinputs/co2_*. (Done by Oriol).
5) Descrition of improved relaxation is extended.
6) Some input/operator files updated.



Changed files:
  bin/compile
  bin/optcntrl
  bin/phelp
  bin/plrlx
  doc/analyse/analyse_docu.html
  doc/guide/examples/noclpot.inp
  doc/guide/guide.bbl
  doc/guide/include/potfit.tex
  doc/guide/include/running.tex
  doc/guide/include/tutorial.tex
  doc/mctdh/input_docu.html
  inputs/co2_asym.inp
  inputs/co2_excite.inp
  inputs/co2_gs.inp
  inputs/co2_sym.inp
  inputs/hono.dav.inp
  install/AdvancedUser/getrsync1
  install/Makefile
  operators/hono.op
  source/analyse/efield.F
  source/analyse/prhosub.F
  source/include/aglobal.inc
  source/include/channels.inc
  source/include/global.inc
  source/include/runprop.inc
  source/lib/utilities/dynaccess.c
  source/mctdh/default.F
  source/mctdh/einrun.F
  source/mctdh/logdat.F
  source/opfuncs/linint.F
  source/propwf/chkprop.F
  source/propwf/function.F
  source/propwf/memprop.F
  source/propwf/prop.F
  source/propwf/prop1.F
  source/propwf/zeigprop.F

New files:
  doc/guide/figures/scheme.eps
  inputs/optcntrl/4modb.op
  inputs/optcntrl/4modf.op
  inputs/optcntrl/README
  inputs/optcntrl/common
  inputs/optcntrl/opbac.inp.0
  inputs/optcntrl/opfor.inp.0
  inputs/optcntrl/parmoct
  inputs/optcntrl/psiin.inp.0
  inputs/optcntrl/psitar.inp.0
  pinputs/co2_chnpot.inp
  pinputs/co2_chnpot_dense.inp
  pinputs/co2_dense_pes
  pinputs/co2_pes
  pinputs/co2_potfit.inp
  pinputs/co2_potfit_dense.inp
  pinputs/co2_r_dense_grid
  pinputs/co2_r_grid
  pinputs/co2_theta_dense_grid
  pinputs/co2_theta_grid
  source/analyse/guessfld.f


------------------------------------------------------------------------
mctdhall 83.182  Wed, 14 Jun  2006  (frank)  ###########################

1) New feature: you can have more than one KLeg in a combined mode.
   - oper file format changed (includes new array htmadof)
   - new operator symbol: cjpm (see hamsym.ps)
   - you can use KLegs in exact runs

   This is an extensive change. If you use KLegs, please compare your
   results from before and after the merge.

2) Initwf for KLeg/K: excite=m changed so that lower j and lower |m|
   are preferred. Use excite=m-old to get the old behaviour.

Changed files:
  bin/phelp
  doc/latex/symtab.tex
  doc/mctdh/input_docu.html
  install/Makefile
  source/geninwf/eininwf.F
  source/geninwf/genphi.F
  source/geninwf/genphi1.F
  source/geninwf/genpsi.F
  source/geninwf/getpsi.F
  source/geninwf/zeiginwf.F
  source/genoper/asshop.F
  source/genoper/einoper.F
  source/genoper/heinsort.F
  source/genoper/heinterm.F
  source/genoper/heinutil.F
  source/genoper/htmsetup.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/genoper/wroper.F
  source/genoper/zeigoper.F
  source/include/operdef.inc
  source/mctdh/iogrddef.F
  source/mctdh/rdoper.F
  source/opfuncs/callgrd.F
  source/propwf/hphi.F
New files:
  source/opfuncs/func2kleg.F

------------------------------------------------------------------------
mctdhall 83.180/181  Mon, 12 Jun 2006  (michael)  ######################

1) analyse/adproj.F changed. Data is now written to vpot-files in
    DOF order.
2) potfit/zeigpfit.F changed. nitems and niobuf are read from vpot-file.
    Now potfit can handle previously created vpot-files.

Changed files:
  source/analyse/adproj.F
  source/potift/zeigpfit.F

------------------------------------------------------------------------
mctdhall 83.179  Fri, 26 May  2006  (dieter)  ##########################

1) Bug fixed in getpes.F (Aditya).
2) potfit/output.html updated (Aditya).
3) Some small additions to the guide.
4) expect83 can now read restart files as well.
5) crosscorr83 can now compute matrix elements.
   This, however, requires that the two WFs have same numbers of SPFs.
6) Bug in chnpot fixed (Leg/R).

Changed files:
  bin/mdircp
  bin/optcntrl
  doc/analyse/analyse_docu.html
  doc/guide/guide.bbl
  doc/guide/guide.tex
  doc/guide/include/hamilton.tex
  doc/latex/symtab.tex
  doc/potfit/output.html
  elk_inputs/pot_hd2.inp
  install/Makefile
  source/analyse/chnpot.F
  source/analyse/crosscorr.F
  source/analyse/expect.F
  source/analyse/zeigausw.F
  source/potfit/getpes.F
  source/potfit/iteration.F

------------------------------------------------------------------------
mctdhall 83.178  Mon, 15 May  2006  (frank)  ###########################

- updated documentation to reflect that "projection" is now
  a separate program and no longer part of potfit.

Changed files:
  doc/index.html
  doc/potfit/contents.html
  doc/potfit/input.html
  doc/potfit/input_contents.html
  doc/potfit/newprojfunc.html
  doc/potfit/progdocu.html
  operators/bmkpe.op
  pinputs/bmkpe_fit_000.inp
  pinputs/bmkpe_fit_020.inp
  pinputs/bmkpe_fit_200.inp
  pinputs/bmkpe_fit_220.inp
  pinputs/bmkpe_fit_221.inp
  pinputs/bmkpe_fit_222.inp
  pinputs/bmkpe_proj.inp
New files:
  doc/potfit/proj_contents.html
  doc/potfit/proj_frame.html
  doc/potfit/projection.html

------------------------------------------------------------------------
mctdhall 83.177  Sat, 13 May  2006  (dieter)  ##########################

1) Small bug fixed in vcpnt.F, butatriene.html added, maxsta set to
   previous value (16).


Changed files:
  bin/mdiff
  bin/mdircp
  doc/vcham/vctrans/vctrans_docu.html
  source/analyse/adpop.F
  source/include/maxsta.inc
  source/potfit/getpes.F
  source/potfit/projutil.F
  source/potfit/zeigpfit.F
  source/vcham/iofiles.F
  source/vcham/vcpnt.F

Added file:
  doc/vcham/vctrans/butatriene.html

------------------------------------------------------------------------
mctdhall 83.176  Fri, 12 May  2006  (graham)  ##########################

1) Major changes in VCHam. VCHAM programs MCTDH compatible.
   Dynamic allocation in vchfit and vcplot. Keywords have MCTDH
   structure. Documentation started, incomplete.
2) The dynbytes array of all analyse routines is now set for all its
   six entries, i.e. single precision memory is now always assigned.


Changed files:
  doc/mctdh/gen_docu.html
  doc/vcham/code/code.html
  doc/vcham/code/code_cont.html
  doc/vcham/code/code_docu.html
  doc/vcham/index.html
  install/Makefile
  source/analyse/adpop.F
  source/analyse/adproj.F
  source/analyse/aoverlap.F
  source/analyse/auswutil.F
  source/analyse/autospec.F
  source/analyse/convpsi.F
  source/analyse/crosscorr.F
  source/analyse/dengen.F
  source/analyse/di2ad.F
  source/analyse/diag.F
  source/analyse/efield.F
  source/analyse/expect.F
  source/analyse/flux.F
  source/analyse/fmat.F
  source/analyse/herma.F
  source/analyse/joinpsi.F
  source/analyse/maxpe.F
  source/analyse/norm.F
  source/analyse/ortho.F
  source/analyse/overlap.F
  source/analyse/pexpect.F
  source/analyse/prhosub.F
  source/analyse/psi2ex.F
  source/analyse/psi2rst.F
  source/analyse/showd1d.F
  source/analyse/showpot.F
  source/analyse/showrst.F
  source/analyse/showspf.F
  source/analyse/showsys.F
  source/analyse/statepop.F
  source/analyse/template.F
  source/analyse/twprob.F
  source/analyse/vminmax.F
  source/include/maxsta.inc
  source/include/vcglobal.inc
  source/include/vcham.inc
  source/include/vchfit.inc
  source/include/vcplot.inc
  source/include/vcpnt.inc
  source/include/vctrans.inc
  source/opfuncs/funcsrf.F
  source/vcham/calc_low_ci.F
  source/vcham/density.F
  source/vcham/functions.F
  source/vcham/iofiles.F
  source/vcham/numeric/amoeba.f
  source/vcham/numeric/frprnm.f
  source/vcham/numeric/linmin.f
  source/vcham/numeric/powell.f
  source/vcham/numeric/ran2.f
  source/vcham/output.F
  source/vcham/rddata.F
  source/vcham/symmetry.F
  source/vcham/utils.F
  source/vcham/vchfit.F
  source/vcham/vcplot.F
  source/vcham/vcpnt.F
  source/vcham/vctrans.F

Added files:
  doc/vcham/data/butatriene.dat
  source/vcham/README
  source/vcham/change.log
  source/vcham/memvcham.F
  source/vcham/vcf_alloc.c

Changed file names:
  doc/vcham/vchfit/vchfit.html        --> doc/vcham/fit/fit.html
  doc/vcham/vchfit/vchfit_cont.html   --> doc/vcham/fit/fit_cont.html
  doc/vcham/vchfit/vchfit_docu.html   --> doc/vcham/fit/fit_docu.html
  doc/vcham/vcplot/vcplot.html        --> doc/vcham/plot/plot.html
  doc/vcham/vcplot/vcplot_cont.html   --> doc/vcham/plot/plot_cont.html
  doc/vcham/vcplot/vcplot_docu.html   --> doc/vcham/plot/plot_docu.html
  doc/vcham/vcpnt/vcpnt.html          --> doc/vcham/qchem/qchem.html
  doc/vcham/vcpnt/vcpnt_cont.html     --> doc/vcham/qchem/qchem_cont.html
  doc/vcham/vcpnt/vcpnt_docu.html     --> doc/vcham/qchem/qchem_docu.html
  doc/vcham/vctrans/vctrans.html      --> doc/vcham/data/data.html
  doc/vcham/vctrans/vctrans_cont.html --> doc/vcham/data/data_cont.html
  doc/vcham/vctrans/vctrans_docu.html --> doc/vcham/data/data_docu.html

Deleted files:
  source/vcham/change.log
  source/vcham/README
  doc/vcham/data/butatriene.dat
  source/vcham/memvcham.F
  source/vcham/vcf_alloc.c


------------------------------------------------------------------------
mctdhall 83.175  Thu, 11 May  2006  (frank)  ###########################

- Further fixes to make potfit/projection/showpot work as previously.

- vpot file format changed again! (natpot probably too)
  But the version number was not increased because we only increased
  it recently. So you need to recreate all vpot files. Sorry.
  (niobuf is now written immediately before the data chunks,
  where it belongs)

Changed files:
  source/analyse/chnpot.F
  source/analyse/showpot.F
  source/potfit/getpes.F
  source/potfit/peingutil.F
  source/potfit/projection.F
  source/potfit/projeingabe.F
  source/potfit/projutil.F
  source/potfit/runproj.F
  source/potfit/vpotpars.F

------------------------------------------------------------------------
mctdhall 83.174  Tue, 09 May  2006  (dieter)  ##########################

Bug fixed in potfit. FT-potentials were not computed correctly.

Changed files:
  bin/mdiff
  bin/mdircp
  source/analyse/showpot.F
  source/opfuncs/funcsrf.F
  source/potfit/getpes.F
  source/potfit/peingutil.F
  source/potfit/runpfit.F
  source/potfit/runproj.F
  source/potfit/zeigpfit.F

------------------------------------------------------------------------
mctdhall 83.173  Tue, 02 May  2006  (dieter)  ##########################

1) Major changes in potfit. Projection is now a program of its own.
   All potfit runs are now "direct=1", and the direct keyword should
   no longer be given. The format of the vpot file is changed.
   Showpot (but not potfit) is able to read the old vpot files.

2) Changes in opfuncs/funcsrf.F and opfuncs/usersrf.F to ensure a
   better treatment of readsrf files.

3) New array hopidef introduced to operdef.inc in order to allow
   for better log and op.log messages.

4) cream is added to AdvancedUser.

5) Version number increased to 8.3.13.


Changed files:
  bin/compile
  bin/mcb
  bin/mdiff
  bin/mdircp
  bin/phelp
  bin/plrlx
  doc/analyse/analyse_docu.html
  doc/guide/guide.tex
  doc/index.html
  doc/mctdh/gen_docu.html
  doc/mctdh/trouble.html
  doc/potfit/input.html
  install/AdvancedUser/Makefile
  install/AdvancedUser/README
  install/Makefile
  install/install_mctdh
  pinputs/lsth.inp
  pinputs/noclpot.inp
  pinputs/pjt2.inp
  pinputs/wslfh33.inp
  source/analyse/adproj.F
  source/analyse/analysis.F
  source/analyse/autospec.F
  source/analyse/chnpot.F
  source/analyse/mmemtest.c
  source/analyse/showpot.F
  source/geninwf/zeiginwf.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/genoper/runoper.F
  source/include/operdef.inc
  source/include/pglobal.inc
  source/include/runpfit.inc
  source/include/showpot.inc
  source/include/versions.inc
  source/mctdh/mdefault.F
  source/mctdh/rdnatpot.F
  source/opfuncs/funcsrf.F
  source/opfuncs/usersrf.F
  source/potfit/coeffs.F
  source/potfit/compiweight.F
  source/potfit/direct.F
  source/potfit/directutil.F
  source/potfit/fiterr.F
  source/potfit/fitin.F
  source/potfit/getpes.F
  source/potfit/iteration.F
  source/potfit/pdefault.F
  source/potfit/peingabe.F
  source/potfit/peingutil.F
  source/potfit/peinoper.F
  source/potfit/peinrun.F
  source/potfit/pesfit.F
  source/potfit/potfit.F
  source/potfit/projutil.F
  source/potfit/ptiming.F
  source/potfit/runpfit.F
  source/potfit/vecs.F
  source/potfit/wrfit.F
  source/potfit/zeigpfit.F
  source/propwf/chkprop.F
  source/propwf/integrat.F
  source/propwf/prop.F
  source/surfaces/DEF_lsth.f

New files:
  install/AdvancedUser/crema.c
  source/potfit/fproj_alloc.c
  source/potfit/projection.F
  source/potfit/projeingabe.F
  source/potfit/runproj.F
  source/potfit/vpotpars.F

Deleted files:
  source/potfit/coeffsl.F
  source/potfit/fitout.F
  source/potfit/iter.F
  source/potfit/mempfit.F
  source/potfit/mulwei.F
  source/potfit/prodwei.F
  source/potfit/rhoit.F
  source/potfit/sum2weights.F
  source/potfit/wrpausw.F

------------------------------------------------------------------------
mctdhall 83.172  Mon, 24 Apr  2006  (frank)  ###########################

1) Small fix. Sorry.

Changed files:
  install/platform.cnf.def

------------------------------------------------------------------------
mctdhall 83.171  Mon, 24 Apr  2006  (frank)  ###########################

1) Changed C routine EXCMD: it now automatically appends the
   terminating null byte to the string which is passed to
   system(). Therefore it is no longer necessary to null-terminate
   the command string in Fortran before calling EXCMD.

   Changed files:
	source/lib/utilities/showtime.c

2) All existing calls to EXCMD were changed appropriately.

   Changed files:
	source/analyse/analysis.F
	source/analyse/chninp.F
	source/analyse/crosspec.F
	source/analyse/expect.F
	source/analyse/pexpect.F
	source/analyse/plotutils.F
	source/analyse/showd1d.F
	source/analyse/showrst.F
	source/analyse/showspf.F
	source/analyse/sumspec.F
	source/mctdh/eingabe.F
	source/mctdh/eingutil.F
	source/mctdh/mctdh.F
	source/potfit/peingabe.F
	source/propwf/prop.F

3) Changed all direct calls to system, chmod, etc. to use EXCMD.

   Changed files:
	source/vcham/vcplot.F
	source/vcham/vcpnt.F

4) New compiler environments: gfortran (-32, -64), g95
   Small changes to g77/g77-64 compiler environments. g77-32 can be
   used as an alias for g77.

   Changed files:
	doc/mctdh/gen_docu.html
	install/compile.cnf_be
	install/compile.cnf_le

5) install_mctdh: When appending lines to .bashrc/.cshsrc, it now also
   creates a line for GFORTRAN_CONVERT_UNIT (to set endianness for the
   gfortran compiler).

   Changed files:
	install/install_mctdh

6) Improved GCC version check. When found, now defaults to using
   gfortran as the preferred compiler (much faster in 64bit mode).
   Also issues a warning when a buggy gcc-3.4 is encountered.
	install/platform.cnf.csh.def
	install/platform.cnf.csh.hd
	install/platform.cnf.def
	install/platform.cnf.hd
	install/warning-gcc34.txt

------------------------------------------------------------------------
mctdhall 83.170  Mon, 10 Apr  2006  (dieter)  ##########################

1) Bug fixed in flux. This bug occurred when electronic states and
   projectors were used. Dan Haxton noted the existence of the bug.
2) Bug fixed in handling of uncorrelated operators. This bug could
   lead to wrong results in 'on the fly' expect, when there were
   uncorrelated operators for only a subset of states.
3) Bug in Makefile fixed.
4) If the elk test is now run with a debug version of mctdh83,
   a debug comparison data set will be used.

Changed files:
  bin/elk_test
  bin/mdircp
  bin/phelp
  doc/mctdh/input_docu.html
  elk_inputs/pot_hd2.inp
  install/Makefile
  source/analyse/expect.F
  source/analyse/flux.F
  source/analyse/flxprj.F
  source/analyse/flxutils.F
  source/genoper/heinlab.F
  source/genoper/heinpara.F
  source/mctdh/logdat.F
  source/propdo/d2calcha.F
  source/propwf/calcha.F
  source/propwf/getdiagonal.F
  source/propwf/phihphi.F
  source/propwf/zeigprop.F

------------------------------------------------------------------------
mctdhall 83.169  Tue, 04 Apr  2006  (dieter)  ##########################

1) Bug fixed in memory allocation and pointer structure of
   crosscorr, crocofly and operate.
2) Operator labels for CH3I changed, e.g a1 -> MI:a1
   (MI=methyl-iodide)
3) Operator labels changed for the 1D potentials, e.g vh2 -> v:H2
   See Appendic C of the Guide for the new names.
4) There is now a check that label and parameter names are disjoint.
   I.e. there no longer can be a parameter q or KE.
5) User defined parameters must not contain a colon (:).
6) operator files modified according to the new rules.
7) The memory test mmemtest.c is moved from install to analyse.
   It is now compiled by the script compile.
8) mvobsolete knows now the option -d, minor bug fixed in pladpop and
   getrsync. Guide updated.


Changed files:
  bin/compile
  bin/mcb
  bin/mcb_utf
  bin/mvobsolete
  bin/pladpop
  doc/analyse/analyse_docu.html
  doc/code/genoper_docu.html
  doc/guide/include/hamilton.tex
  doc/latex/symtab.tex
  install/AdvancedUser/getrsync1
  operators/H2H2.op
  operators/ch3i0.op
  operators/ch3i1.op
  operators/h2surf.op
  operators/h3j0.op
  operators/h3jcs.op
  operators/h3kleg.op
  operators/h3o_5.op
  operators/n2surf.op
  operators/nocl1um.srf
  operators/noclT.srf
  source/analyse/crosscorr.F
  source/analyse/psi2ex.F
  source/geninwf/orthowf.F
  source/genoper/einoper.F
  source/genoper/heinlab.F
  source/genoper/heinpara.F
  source/include/operdef.inc
  source/include/overlap.inc
  source/include/runoper.inc
  source/opfuncs/callanld.f
  source/opfuncs/ch3i.f
  source/opfuncs/ch3igrd.f
  source/opfuncs/func1d.F
  source/opfuncs/funcgrd.f
  source/potfit/fpot_alloc.c
  source/propdo/d1crocofly.F
  source/propdo/d2crocofly.F
  source/propwf/crocofly.F
  source/propwf/expectval.F

  install/mmemtest.c  moved to  source/analyse/mmemtest.c

------------------------------------------------------------------------
mctdhall 83.168  Thu, 30 Mar  2006  (frank)  ###########################

- RDPSIDEF: fix some uninitialized variables
- DEFANLD: change the order in which labels are matched to analytic
  functions or parameters. Now parameter names are matched before
  the functions for the CH3I and the I2Ar systems.
  Without this change, people ran into very obscure bugs when trying
  to use short parameter names like a0, b1, etc. (since these names
  are used for 1d-functions for CH3I (an undocumented feature!)).

Changed files:
  source/mctdh/iopsidef.F
  source/opfuncs/callanld.f

------------------------------------------------------------------------
mctdhall 83.167  Fri, 24 Mar  2006  (dieter)  ##########################


1) Warning message added to callmuld, if hopfile is unknown.
2) More timing information is written to log file by potfit.
3) Bug fixed in sin-DVR when sdq is set.
4) New options -nskip and -ncut in rdcheck.
5) Small changes in install_mctdh.
6) mdiff can now use kdiff3; more than one -e option may now be set.
7) Small additions to output_docu.html.
8) New directory install/AdvancedUser/ added. This directory contains
   some useful non-mctdh software: getrsync, add2path, ediff, mcalc.
9) Bug fixed in matchlab (maxpes/maxrdf). Done by Oriol.
10)Output-file format changed. Small natural populations are now
   displayed in E-format.
11)Option -d (dry run) added to mvobsolete.

Changed files:
  bin/mbackup
  bin/mcb
  bin/mcb_utf
  bin/mdiff
  bin/mkGpatch
  bin/mkMpatch
  bin/mklinks
  bin/mvobsolete
  bin/phelp
  bin/plgen
  doc/mctdh/output_docu.html
  inputs/H2CS.gs.inp
  install/README
  install/install_mctdh
  install/platform.cnf.def
  install/platform.cnf.hd
  operators/H2H2.op
  operators/h2cs.op
  source/analyse/dengen.F
  source/analyse/rdcheck.F
  source/gendvr/einpbas.F
  source/gendvr/init1.F
  source/genoper/heinlab.F
  source/genoper/logop.F
  source/genoper/matchlab.F
  source/include/operdef.inc
  source/include/runoper.inc
  source/mctdh/eingabe.F
  source/opfuncs/callmuld.f
  source/opfuncs/usersrf.F
  source/potfit/direct.F
  source/potfit/getpes.F
  source/potfit/runpfit.F
  source/propwf/datout.F
  source/propwf/orben.F
  source/surfaces/mysrf.f

Added files:
  doc/examples/op.log.html
  install/AdvancedUser/Makefile
  install/AdvancedUser/README
  install/AdvancedUser/add2pathf
  install/AdvancedUser/atomic_units.h
  install/AdvancedUser/ediff.c
  install/AdvancedUser/getrsync1
  install/AdvancedUser/lexyy.l
  install/AdvancedUser/mcalc.c
  install/AdvancedUser/mcalc.h
  install/AdvancedUser/mcalcyy.y
  install/AdvancedUser/stringinput.c
  install/AdvancedUser/yaccflex/lexyy.o
  install/AdvancedUser/yaccflex/mcalc-test
  install/AdvancedUser/yaccflex/mcalc.o
  install/AdvancedUser/yaccflex/mcalcyy.o
  install/AdvancedUser/yaccflex/stringinput.o
  install/AdvancedUser/yaccflex/y.tab.h
  operators/h2cs.cos.op


------------------------------------------------------------------------
mctdhall 83.166  Tue, 21 Feb  2006  (dieter)  ##########################

1) calcd2d and spfden2d moved from showsys to psiutils.
2) dengen is now working.
3) new variable lswap in aglobal.inc (used in psi2ex and showsys).
4) patchlevel increased to 1.

Changed files:
  bin/phelp
  doc/analyse/analyse_docu.html
  install/Makefile
  source/analyse/adefault.F
  source/analyse/dengen.F
  source/analyse/plotutils.F
  source/analyse/psi2ex.F
  source/analyse/showsys.F
  source/include/aglobal.inc
  source/mctdh/psiutil.F

------------------------------------------------------------------------
mctdhall 83.165  Thu, 02 Feb  2006  (dieter)  ##########################

1) The generation of higher initial Legendre functions (genaleg) is
   improved when they appear in combined modes. (genphi.F,genphi1.F)
2) The "movie" feature (option -M) of the show* programs takes now
   time steps of 0.25 sec rather than 1 sec.
3) Small changes in docu.

Changed files:
  bin/elk_test
  doc/index.html
  doc/mctdh/input_docu.html
  doc/mctdh/trouble.html
  source/analyse/plotutils.F
  source/analyse/showd1d.F
  source/analyse/showspf.F
  source/geninwf/genphi.F
  source/geninwf/genphi1.F
  source/genoper/asshop.F
  source/potfit/peinproj.F

------------------------------------------------------------------------
mctdhall 83.164  Wed, 01 Feb  2006  (oriol)  ###########################

1) chnpot:
   - ENO (Essentially Non Oscillatory) interpolation
     (J. Comput. Phys. 71, (1987), 231-303) has been added to chnpot
     for the interpolation of 1D natural potentials
     Changed source files:
         install/Makefile
         source/analyse/chninp.F
         source/analyse/chnpot.F
     Changed documentation files:
         doc/analyse/analyse_docu.html
     Changed include files:
         source/include/chnpot.inc
     Added files:
         source/lib/utilities/enoi.f

2) mcb:
   - added new option -g to start editing a file with gvim
     Changed files:
         bin/mcb

------------------------------------------------------------------------
mctdhall 83.163  Tue, 31 Jan  2006  (frank)  ###########################

1) vminmax:
   - fixed bug which prevented it from working when no
     electronic DOF was present.
   - added option -srf for writing the full potential as
     an ASCII file (for use in readsrf statement).

   Changed files:
      source/analyse/vminmax.F
      source/include/aglobal.inc

2) potfit:
   - completely changed syntax for projection runs - see docs.
   - added new projector functions gauss, read.
   - added projection option "ascii", for writing projected
     potentials also as ASCII files.

   Changed documentation files:
      doc/potfit/input.html
      doc/potfit/input_contents.html
      doc/potfit/newprojfunc.html
      pinputs/bmkpe_proj.inp
   Changed source files:
      install/Makefile
      source/include/pglobal.inc
      source/potfit/pdefault.F
      source/potfit/peingabe.F
      source/potfit/peinrun.F
      source/potfit/projcalc.F
      source/potfit/projutil.F
   New files:
      source/potfit/peinproj.F

3) mctdh:
   - meigenf now writes the eigenvector files to the name
     directory, not to the current directory.

   Changed files:
      source/geninwf/genpsi.F

------------------------------------------------------------------------
mctdhall 83.162  Wed, 25 Jan  2006  (frank)  ###########################

1) re-ran all html files through a _recent_ version of tidy

Changed files:
  doc/analyse/analyse.html
  doc/analyse/analyse_cont.html
  doc/analyse/analyse_docu.html
  doc/analyse/develop.html
  doc/analyse/develop_cont.html
  doc/analyse/develop_docu.html
  doc/code/code.html
  doc/code/code_cont.html
  doc/code/code_docu.html
  doc/code/dynaccess.html
  doc/code/genoper.html
  doc/code/genoper_cont.html
  doc/code/genoper_docu.html
  doc/code/guidelines.html
  doc/code/guidelines_cont.html
  doc/code/guidelines_docu.html
  doc/code/guidelines_hd.html
  doc/code/lib.html
  doc/code/lib_cont.html
  doc/code/lib_docu.html
  doc/filter/code.html
  doc/filter/code_cont.html
  doc/filter/code_docu.html
  doc/filter/filter.html
  doc/filter/input.html
  doc/filter/input_cont.html
  doc/filter/input_docu.html
  doc/filter/output.html
  doc/filter/output_cont.html
  doc/filter/output_docu.html
  doc/filter/usage.html
  doc/filter/usage_cont.html
  doc/filter/usage_docu.html
  doc/index.html
  doc/mctdh/backup.html
  doc/mctdh/changes.html
  doc/mctdh/changes_cont.html
  doc/mctdh/changes_docu.html
  doc/mctdh/den.html
  doc/mctdh/den_cont.html
  doc/mctdh/den_docu.html
  doc/mctdh/elk.html
  doc/mctdh/elk_cont.html
  doc/mctdh/elk_docu.html
  doc/mctdh/gen.html
  doc/mctdh/gen_cont.html
  doc/mctdh/gen_docu.html
  doc/mctdh/ham.html
  doc/mctdh/ham_cont.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input.html
  doc/mctdh/input_cont.html
  doc/mctdh/input_docu.html
  doc/mctdh/mctdh.html
  doc/mctdh/mctdh_cont.html
  doc/mctdh/mctdh_docu.html
  doc/mctdh/network.html
  doc/mctdh/output.html
  doc/mctdh/output_cont.html
  doc/mctdh/output_docu.html
  doc/mctdh/problems.html
  doc/mctdh/tobedone.html
  doc/mctdh/tobedone_cont.html
  doc/mctdh/tobedone_docu.html
  doc/mctdh/trouble.html
  doc/potfit/contents.html
  doc/potfit/input.html
  doc/potfit/input_contents.html
  doc/potfit/input_frame.html
  doc/potfit/newprojfunc.html
  doc/potfit/output.html
  doc/potfit/output_contents.html
  doc/potfit/output_frame.html
  doc/potfit/potfit.html
  doc/potfit/progdocu.html
  doc/vcham/code/code.html
  doc/vcham/code/code_cont.html
  doc/vcham/code/code_docu.html
  doc/vcham/data/data.html
  doc/vcham/data/data_cont.html
  doc/vcham/data/data_docu.html
  doc/vcham/fit/fit.html
  doc/vcham/fit/fit_cont.html
  doc/vcham/fit/fit_docu.html
  doc/vcham/index.html
  doc/vcham/plot/plot.html
  doc/vcham/plot/plot_cont.html
  doc/vcham/plot/plot_docu.html
  doc/vcham/qchem/qchem.html
  doc/vcham/qchem/qchem_cont.html
  doc/vcham/qchem/qchem_docu.html
  doc/vcham/usage/usage.html
  doc/vcham/usage/usage_cont.html
  doc/vcham/usage/usage_docu.html

------------------------------------------------------------------------
mctdhall 83.161  Tue, 24 Jan  2006  (dieter)  ##########################

1) All *.html files of $MCTDH_DIR/doc have been tidied with the aid of
   the routine tidy. (Try tidy -h). The Heidelberg people should use
   the script /home/mctdh/utils/doctidy which simply calls tidy.

2) Bug fixed which occured when using "ignore" for natpots.

Changed files:
  bin/phelp
  doc/analyse/analyse.html
  doc/analyse/analyse_cont.html
  doc/analyse/analyse_docu.html
  doc/analyse/develop.html
  doc/analyse/develop_cont.html
  doc/analyse/develop_docu.html
  doc/code/code.html
  doc/code/code_cont.html
  doc/code/code_docu.html
  doc/code/dynaccess.html
  doc/code/genoper.html
  doc/code/genoper_cont.html
  doc/code/genoper_docu.html
  doc/code/guidelines.html
  doc/code/guidelines_cont.html
  doc/code/guidelines_docu.html
  doc/code/guidelines_hd.html
  doc/code/lib.html
  doc/code/lib_cont.html
  doc/code/lib_docu.html
  doc/filter/code.html
  doc/filter/code_cont.html
  doc/filter/code_docu.html
  doc/filter/filter.html
  doc/filter/input.html
  doc/filter/input_cont.html
  doc/filter/input_docu.html
  doc/filter/output.html
  doc/filter/output_cont.html
  doc/filter/output_docu.html
  doc/filter/usage.html
  doc/filter/usage_cont.html
  doc/filter/usage_docu.html
  doc/index.html
  doc/mctdh/backup.html
  doc/mctdh/changes.html
  doc/mctdh/changes_cont.html
  doc/mctdh/changes_docu.html
  doc/mctdh/den.html
  doc/mctdh/den_cont.html
  doc/mctdh/den_docu.html
  doc/mctdh/elk.html
  doc/mctdh/elk_cont.html
  doc/mctdh/elk_docu.html
  doc/mctdh/gen.html
  doc/mctdh/gen_cont.html
  doc/mctdh/gen_docu.html
  doc/mctdh/ham.html
  doc/mctdh/ham_cont.html
  doc/mctdh/ham_docu.html
  doc/mctdh/input.html
  doc/mctdh/input_cont.html
  doc/mctdh/input_docu.html
  doc/mctdh/mctdh.html
  doc/mctdh/mctdh_cont.html
  doc/mctdh/mctdh_docu.html
  doc/mctdh/network.html
  doc/mctdh/output.html
  doc/mctdh/output_cont.html
  doc/mctdh/output_docu.html
  doc/mctdh/problems.html
  doc/mctdh/tobedone.html
  doc/mctdh/tobedone_cont.html
  doc/mctdh/tobedone_docu.html
  doc/mctdh/trouble.html
  doc/potfit/contents.html
  doc/potfit/input.html
  doc/potfit/input_contents.html
  doc/potfit/input_frame.html
  doc/potfit/newprojfunc.html
  doc/potfit/output.html
  doc/potfit/output_contents.html
  doc/potfit/output_frame.html
  doc/potfit/potfit.html
  doc/potfit/progdocu.html
  doc/vcham/code/code.html
  doc/vcham/code/code_cont.html
  doc/vcham/code/code_docu.html
  doc/vcham/data/data.html
  doc/vcham/data/data_cont.html
  doc/vcham/data/data_docu.html
  doc/vcham/fit/fit.html
  doc/vcham/fit/fit_cont.html
  doc/vcham/fit/fit_docu.html
  doc/vcham/index.html
  doc/vcham/plot/plot.html
  doc/vcham/plot/plot_cont.html
  doc/vcham/plot/plot_docu.html
  doc/vcham/qchem/qchem.html
  doc/vcham/qchem/qchem_cont.html
  doc/vcham/qchem/qchem_docu.html
  doc/vcham/usage/usage.html
  doc/vcham/usage/usage_cont.html
  doc/vcham/usage/usage_docu.html
  install/dcompile
  install/install_mctdh
  source/analyse/reflex.F
  source/genoper/hintern.F
  source/genoper/matchlab.F
  source/genoper/zeigoper.F
  source/include/runoper.inc
  source/mctdh/rdnatpot.F

------------------------------------------------------------------------
mctdhall 83.159  Wed, 14 Dec  2005  (dieter)  ##########################

1) The vcham_inputs directory is cleaned up.
2) This is the Internet version 8.3.12

Changed files:
  bin/mvobsolete
  doc/index.html
  doc/mctdh/changes_docu.html
  doc/vcham/index.html

Deleted files:
  vcham_inputs/*

Added files:
  vcham_inputs/README
  vcham_inputs/d3h_1.set
  vcham_inputs/d3h_1_3.set
  vcham_inputs/d3h_2.set
  vcham_inputs/d3h_2_3.set
  vcham_inputs/d3h_8.set
  vcham_inputs/test_trans0.inp
  vcham_inputs/test_trans1.inp
  vcham_inputs/test_vchfit0.inp
  vcham_inputs/test_vchfit1a.inp
  vcham_inputs/trans_0.info
  vcham_inputs/trans_0.inp
  vcham_inputs/trans_0.log
  vcham_inputs/trans_1.info
  vcham_inputs/trans_1.inp
  vcham_inputs/trans_1.log
  vcham_inputs/vchfit_0.inp
  vcham_inputs/vchfit_0.log
  vcham_inputs/vchfit_0.vcham
  vcham_inputs/vchfit_1.vcham
  vcham_inputs/vchfit_1a.inp
  vcham_inputs/vchfit_1a.log
  vcham_inputs/vchfit_1a.vcham

------------------------------------------------------------------------

For older changelogs please see version 8.3.12 or 8.3.13
