What's New
Version 8
Release 3
Revision 17 (September 2009)
(Public: September 11, 2009)
  Version 8.3.17 released. (September 11, 2009)

 Conversion constants (energy, length, mass) exchanged with
more accurate ones. See online docu "Input Documentation /
Units" or excecute "mhelp s unit".
Bugfixes ported from 84 to 83.
(HDM 12/08  08/09)
 Continuum energy states added to MCTDH (Pbas type: econt).
Monte Carlo integration added to adpop.
(GAW 12/08)

Revision 15 (December 2007)
(Public: December 20, 2007)
  Version 8.3.15 released. (December 20, 2007)

 Alex Brown and Markus Schroeder (University of Alberta,
Edmonton, AB) have rewritten parts of the optimal
control stuff. Their work is ported to version 8.3.15 .
(HDM 12/07)
 Several bugfixes in operator generation (genoper).
These fixes apply to the summation of operators in
general and to KLeg operators in particular: See the
changelog file for details.
(FO 11/07)
 New keyword iterationfactor allows to speedup
the convergence of potfit iterations.
Intermediate timing information is written to output file
when performing a diagonalisation run.
Bug fixes in runinwf.F and logop.F .
(HDM 11/07)
 Potfit can now do continuation.
(HDM 09/07)

Revision 14 (April 2007)
(Public: April 17, 2007)
  Version 8.3.14 released. (April 17, 2007)

 muldpotentials ignored timedependence. Fixed.
Keyword read1d added.
(HDM 04/07)
 Minor bug fixes in vcham programs and documentation
updated.
(GAW 03/07)
 Bug in potfit fixed. Potfit produced a wrong natpot
when separable weights were used.
Output of eigenvalues (in au) in potfit is changed to
reduced eigenvalues (in eV**2). This is a more
meaningful measure.
(HDM 02/07)
 Summation of products of real sidediagonal
operators is implemented. This facilitates exact
calculations when using FT'd potentials by decreasing
memory and CPU consumption.
(FO 02/07)
 A template file of the script platform.cnf.priv
is added to the install directory. A private
platform script is very convenient when a specific
compiler is to be chosen for a specific machine (hostname).
(HDM 11/06)
 Identical lines of the operator tableau (HamiltonianSection)
are now summed correctly. There is no longer a need to sum
them "by hand".
(HDM 11/06)
 With the keyword "gengmat" (RunSection) or the option "gmat"
mctdh generates a matrixelement of the Gmatrix as pesfile.
This is useful for checking the correctness of an implemented
kinetic energy operator (by comparison with TNUM results).
(HDM 11/06)
 Support for subparticle operators, i.e. operator
terms that do not act on the full mode, but on more than
1 DOF. Currently the implementation is only for real
diagonal terms (e.g natpots). All DOFs that the term acts on
must be consecutive in MCTDH ("no holes").
(FO 10/06)
 Major changes in potfit. The program code is now slimmer,
e.g. the possibility of generating FTnatpots 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").
(HDM 09/06)
 Major changes to support a new method for using
Fouriertransformed 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.
The old support for FTnatpots is removed.
(FO 08/06)

Revision 13 (July 2006)
(Public: July 27, 2006)
  Version 8.3.13 released. (July 27, 2005)

 Support for installing on MS Windows via the Cygwin
environment. See also our Cygwin
hints.
(FO 07/06)
 Major changes in VCHam. VCHAM programs MCTDH
compatible. Dynamic allocation in vchfit and vcplot.
Keywords have MCTDH structure.
(GAW 07/06)
 Operators of type 0.5*(f(q)dq + dqf(q)) with
f=q,sin,cos,sqrt implemented. See Appendix C of the
guide.
(OV 07/06)
 The routines for optimal control, bin/optcntrl,
efield.F, and prop.F, are updated. New routine
guessfld.F. Example input files can be found on
$MCTDH_DIR/inputs/optcntrl/ . See also the README file
there.
(HDM 06/06)
 The routine prhosub can now compute the (diagonal)
momentum representation of the particle density.
(HDM and SZ 06/06)
 New feature: one can have more than one KLeg in a
combined mode:
(i) oper file format changed
(ii) new operator: cjpm (see hamsym.ps)
(iii) one can use KLegs in exact runs.
(FO 06/06)
 crosscorr83 can now compute matrix elements. This,
however, requires that the two WFs have same numbers of
SPFs.
(HDM 06/06)
 Major changes in potfit. Projection is now a program
of its own. All potfit runs are now of type
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.
Version number increased to 8.3.13.
(HDM 05/06)
 The projection program now uses a completely new
syntax and has increased functionality (additional
projector functions).
(FO 01/06)
 New compiler environments: gfortran (32, 64), g95.
Improved GCC version check.
(FO 04/06, 07/06)
 Operator labels changed for CH3I and 1D potentials,
e.g vh2 > v:H2 . See Appendic C of the Guide for the
new names. There is now a check that label and parameter
names are disjoint. User defined parameters must not
contain a colon (:).
(HDM 04/06)
 New directory install/AdvancedUser/ added. This
directory contains some useful nonmctdh software.
(HDM 03/06)
 New analysis routine dengen. It generates
reduced densities similar to showsys, but is not
interactive and may thus run in background.
Several bug fixes. Patchlevel increased to 1
(8.3.12.1)
(HDM 02/06)
 ENO (Essentially Non Oscillatory) interpolation added
to chnpot.
(OV 02/06)

Revision 12 (December 2005)
(Public: December 15, 2005)
  Version 8.3.12 released. (Dec 15, 2005)

 New feature in
potfit : projection runs
(FO 11/05)
 psi2ex can now give the exact wavefunction in
second population when setting the option
pop2.
(OV 11/05)
 New keyword for improved relaxation, RRDAV,
introduced. RRDAV is faster than RDAV but requires a
"simple" operator (no KLeg etc, no muldpotentials) and
cannot treat electronic states.
(HDM 10/05)
 Analyse routine adproj added. This routine
creates vpot files of the adiabatic projector matrix
elements.
(MRB 06/05)
 The VCHAM (vibroniccoupling Hamiltonian) set
of programs is added to the MCTDH package.
(GW 07/05)
 New analyse routine twprob (Tanner/Weeks
probabilities), used to calculate stateresolved reaction
probabilities (so this is an alternative to "flux").
(FO 06/05)
 New keywords symcoeff, asymcoeff, and
id introduced. They are useful when treating
identical particles.
(HDM 06/05)

Revision 10 (May 2005)
(Public: May 20, 2005)
  Version 8.3.10 released. (May 20, 2005)

 There are four new files: install/user_surfaces,
install/user_surfdef, opfuncs/user1d.F and
opfuncs/usersrf.F . These are introduced to make it
easier to include new one or multidimensional
potentials.
(HDM 05/05)
 New HTML page Troubleshooting on entrance page
of the HTML documentation.
(HDM 05/05)

Revision 9 (December 2004)
(Public: December 09, 2004)
 Bug fixed in genoper/htmsetup.F. Setting the keyword
limitmc is no longer necessary.
(HDM 04/05)
 There may now be a readinwf block in the
Init_WFSection. This allows to construct an initial WF
from one or several (foreign) restart files. The number
of electronic states of the WF on the restart file(s) may
differ from the number of states of the WF to be
propagated.
(HDM 04/05)
 New analyse routine adpop83 to compute
adiabatic state populations and one and
twodimensional reduced densities. The script
pladpop plots the densities.
(MRB 04/05)
 New keyword id in SPFBasisSection allows
equate modes which have identical SPFs because of
symmetry.
(HDM 03/05)
 New option s in overlap allows to overlap selected
electronic states. There are also the new options b, c
and t.
(HDM 02/05)
 Format of the outputfile of overlap83 is changed.
This file contains now the overlap and the norms, but no
longer the error measures. (compare83 changed
accordingly.) The output to screen is unchanged.
(HDM 02/05)
  (patched) Version 8.3.9.1 released.
(January 11, 2005) 
 Handling of (a)sym1d, (a)sym2d, and sym3d changed.
New keyword persist (argument to the symkeywords)
added.
(HDM 01/05)
 Treatment of multidimensional potentials (muldpot)
improved. There are now more error checks.
(HDM 01/05)
  Version 8.3.9 released. (December 9,
2004) 
(HDM 12/04)

Revision 8 (June 2004)
(Public: June 13, 2004)
 Modifications on Makefile and compile.cnf_* scripts.
Some compilers (e.g. g773.4) produce wrong object files
for the LAPACK routine dlamch. This is now fixed by
compiling this routine without optimization. The code of
funcanld.F and einbuild.F is reorganized. The pgf77
produces now correct optimized object files.
(FO 12/04)
 New unit debye. New option Mb for
autospec83 and plspec. With this option one may plot the
spectrum in absolute units (mega barn). (Thanks to G.J.
Kroes for suggesting this.).
(HDM 11/04)
 The dth1 and dth2 operations are added for KLEg and
PLeg. New operators Jp, Jm, Jx, Jy implemented (for KLeg
only).
(HDM 10/04)
 New analyse routine jinpol83 implemented. This
routine performs Jinterpolation for scattering
calculations.
(SS and HDM 10/04)
 Symmetrization of the SPFs during the geninwf step
(and for improved relaxation additionally after each
orbital relaxation step) has been added. The new keywords
are sym1d, asym1d, sym2d, asym2d, sym3d .
(HDM 09/04)
 Keyword limitmc implemented. This allows to
limit the amount of memory allocated during the genoper
step.
(HDM 09/04)
 The symmetrized first derivative, sdq ,
implemented for sinDVR. This is for treating asymmetric
functions with periodic boundary conditions (cf.
cosDVR).
(HDM 09/04)
 A preconditioner for improved relaxation (RDAV only)
is implemented. The new keyword precon defines the
dimension of the matrix used as preconditioner. The
Olsen correction is applied when the new keyword
olsen is given.
(HDM 08/04)
 KLegDVR can be combined with other modes.
(SS 07/04)
 New analyse program joinpsi83 implemented.
(SS 07/04)
  Version 8.3.8 released (June 13, 2004)


Revision 7 (March 2004)
(Public: April 13, 2004)
 A cosineDVR is implemented. It is useful for
treating "gerade" functions with periodic boundary
conditions.
(HDM 06/04)
 Some small addition to the guide, e.g "Golden rules
for writing operator files."
(HDM 06/04)
 The problem of the large memory consumption of the
FAST algorithm is fixed.
(SS 06/04)
 CMF is now allowed for timedependent operators. If
the timedependent operator is uncorrelated (i.e. if it
is a mode operator), CMF should work without problems. If
the timedependent operator is correlated, be more
careful and check against a VMF calculation.
(HDM 05/04)
 The use of Fortran functions is now possible in the
ParameterSection (see online docu and guide).
(HDM 05/04)
 New plscript plrlx. (Energy vs. time in
impr.relax.)
(HDM 05/04)
 mctdh83(propwf part) and potfit83 may now allocate up
to 8GB memory on 64 bit systems. (The previous limit was
2GB because of the use of integer*4 numbers. On 32 bit
systems (e.g. PC), the 2GB limit still exist.)
(HDM 05/04)
 SMCTDH is overhauled, some bugs fixed, and
documentation improved.
New keyword converged added. This allows to stop
an improved relaxation run, if the energy is
converged.
(HDM 04/04)
  Version 8.3.7 released (April 13, 2003)

 Support for Intel compilers (version 8.0) added.
Autodetection of GCC version in compile configuration
added.
(FO 04/04)
 The new analyse routine rdgrid83 writes the
DVR grid points to screen. Showd1d now knows the option
l (logarithmic plot).
(HDM 04/04)
 New H2H2 potential surface added. (h4bmkp.f).
(FG 03/04)
 FAST algorithm up to the 4th level (6mode
calculation) is implemented. Fast and
Natpotcut are extended to work with several
natural potentials.
(SS 03/04)

Revision 6 (February 2004)
 The program showsys83 now knows the option
pop2 . When this option is given, showsys83
will plot the WFdensity in the second representation,
i.e. displays the basis set occupation rather than the
DVRgrid occupation. For FFT this means, that the
momentum distribution is displayed.
(HDM 03/04)
 An initial WF can now be orthogonalised against
another MCTDH WF read from a foreign restart file.
Keyword: orthogonalise= path where
path denotes the path of the foreign restart file.
This feature is useful for improved
relaxation.
(HDM 02/04)
 The analysis routine, crosscorr can now
overlap two restart files (use R and r options).
(HDM 02/04)
 A set of new scripts, mdircp, mdiff, mbackup,
ld, implemented. With these scripts one may set up a
convenient backup sytem, useful when developing new code.
mdircp allows to copy a whole MCTDH directory, and
mdiff compares MCTDH directories. See also "The
MCTDH backup utility" from the entrance page
(Developer's Manual).
(HDM 02/04)

Revision 45 (August 2003)
(Public: December 23, 2003)
 A new analysis routine, psi2rst, is
implemented. It writes a wavefunction from psi file to a
restart file.
(HDM 12/03)
 A flux operator is implemented (see guide Operator
Functions). One may diagonalize this operator with
eigenf to obtain flux eigenstates. Works only for
sinDVR, expDVR and FFT.
(HDM 12/03)
 New keyword importho for the
INTEGRATORSECTION implemented. The orthognormality of
the SPFs is improved. Works only for the RungeKutta
integrators rk5 and rk8.
(FO 12/03)
 The program chnpot is overhauled and its input format
is changed.
(SS 12/03)
 New fluxprojector read implemented. This
allows to read an SPF from a "foreign" restart file and
take it as projector. This "foreign" restart file may be
build by an MCTDHgeninwf run.
New label readsrf implemented. This allows to read
a potential energy surface as energypoints from
file.
(HDM 11/03)
 Twodimensional cpp, cmm symbols are added. See
"Hamiltonian/Liouvillian Documentation"/"Available
Surfaces". These 2D functions are needed for the 4atom,
J>0, kinetic energy operator in Jacobian
coordinates.
(SS 11/03)
 Makefile and compilescript changed, such other but
GNU make will work again. The make used, however, must
support the include directive.
(FO 10/03)
 showsys83 can now read the restart file. This is
useful e.g for plotting wavefunctions from a relaxation
run, where the psi file is not needed.
Printout to rlx_info file improved (Davidson). New
keywords rlxemin, rlxemax for improved relaxation.
"eigenf" may now be applied to complex, but hermitian,
operators.
The keyword "continuation=integrator" or the option "ci"
performs a continuation run WITH reading the
IntegratorSection.
(HDM 10/03)
 New feature meigenf (mode eigenfunctions)
implemented. This allows to compute (multidimensional)
eigenfunctions of mode operators. New script
pladwkb implemented.
(HDM 09/03)
 overlap can now compute the overlap between a
wavefunction and a density operator of type II. Norm and
trace are printed to the checkfile (densities only).
(CC 09/03)
 Keyword excite in the generation of the
KLegInwf added. New PES for H3O (WDSE) added. (See
addsurf). Bug in coortrans.f fixed.
(SS 08/03)

Revision 3 (July 2003)
(Public: August 20, 2003)
 New operator functions: asleg and aslegth, associated
Legendre functions of x and cos(x); reY and imY, real and
imaginary parts of the spherical harmonics
Y_{lm}(theta,phi). (See guide Tables C.1 and C.5
)
(HDM 08/03)
 CAPs and "continuation" both now work for density
operators of type II. Approximate raising/lowering
operators for Morse potential are implemented.
(CC 08/03)
 natpots may now be timedependent. (Thanks to O.
Kuehn, who noted this bug.)
(HDM 07/03)
 New Davidson diagonaliser implemented for improved
relaxation. There are actually three new
"integrators" DAV, RDAV and CDAV, for the hermitian, real
and complex case. New keywords: lock and
quad as arguments for relaxation,
tout=all , sym and check as
arguments to pop, and energyorb and
stdorb (IntegratorSection).
Timing for orben, trafo and cross included.
(HDM 07/03)
 New analyse program herma83. It checks the
hermiticity error of the Avector. Only for densities of
type II.
(CC 07/03)
 Bug fixed in the CMF integrator when using fixed
update times (CMF/fix) which caused the integration of
the SPFs to be only of first order instead of second.
(FO 07/03)
 1) Bug fixed (wrong pointer in htmprodpot) when
multiplying complex potentials. CAPs will not be
summed.
2) More (useful) output is now written to the logfile
for diabatic correction (keyword "correction=dia").
3) crosspec produces now a slightly different output. The
output is multiplied by 1/pi and the order of the columns
is different. This makes firstly autospec and crosspec
consistent and secondly allows to read the cspec.pl file
by flux83 (ed option). The option old restores
the old output format.
(HDM 07/03)

Revision 2 (Apr 2003)
(Public: June 11, 2003)
 The evaluation of 'analytic' external operators
(linint.F, keword: external1d) is improved. The fitting
is now done with a linear combination of quadratic
functions rather than with linear interpolation. This
gives much better fits.
The treatment of complex potentials is improved. The
Time functions may be complex, i.e. Exp
or I may appear in the Time column.
(HDM 07/03)
 Some small bugs fixed: einpbas.F, plqdq, plnat and
plstate.
A more severe bug concerning the expDVR fixed. The
expectation values were incorrect, and one could not use
more than one expDVR.
Documentation improved (input; guide: chapter 6.5, 6.6,
symtab,tex).
To be more consistent, the order of the arguments
(parameters) of the functions: sinh, cosh, tnah, switch1
and switch2 has been changed. The function cos1 has an
additional parameter. One must edit the operator
file, if one of those 1Doperators is used. See hamsym.ps
or guide Appendix C.
(HDM 06/03)
 Several small bugs fixed: Bug in Makefile (expect),
in npotlab (rewind), in adiabwkb.F (mtr>ftr) and in
heinsort.F and htmsetup.F (j_p, j_m with c_p, c_m)
(HDM,SS,CC 05/03)
 Options of autospec83 (plspec) changed.
Fouriertransform only (no energy prefactor) is now
default. To invoke the energy prefactor give the option
EP.
(HDM 05/03)
 Coefficients (different from 1.0) allowed for
natpots.
Furthermore, one may give 'I' in the coefficient column,
making the coefficient imaginary. Complex coefficients
are not allowed , only real or pure imaginary. However,
the program may sum real and imaginary coefficients.
(HDM 05/03)
 MCTDH can handle FourierTransformed (FT) natpot
terms. (SS 04/03)
 Fast algorithm can work with natpotcut.
(SS 04/03)
 Symmetry in interpolation of angular dofs in Chnpot
has been added.
(SS 04/03)
 Input file may be run through C preprocessor (use
cpp option). This allows several input files to share
any subsets of their settings.
(AM 04/03)
 Flux now also works when the CAPDOF is within a
combined mode.
Rdcheck and crosspec now use less memory.
Autospec now uses dynamical allocation of memory.
(HDM 03/03)
 New method for gridpop and spop calculation for
dentype I: The trace of \rho^2 is used. This is useful
for traceless \rho. The keyword is quadpop.
(CC 03/03)
 Bug fixed in dvrweights.f, a factor pi**0.25 was
missing in the weights of the HODVR.
Crosspec allows for automatic plotting (new option).
Showd1d now knows the 't' option (final time).
New analyse routine probsq which computes the sum
of the squared occupation probabilities of
eigenstates.
(HDM 02/03)
 For dentype II calculations one may read in a initial
wavefunction rather than a density operator.
(CC 02/03)

Revision 1 (Nov 2002)
(Public: Jan 10, 2003)
 Some additions to the Guide.
Showsys improved (handling of menu).
Bug fixed in density operator propagation using FFT.
Keyword operate_nonorm added. This command
removes the normalisation of operator*psi (or of
i[operator,rho]).
Option mnd (make name directory) added.
Keywords expect1 and realonly added.
(HDM 01/03)
 H2O PES moved from wslfh.F to new (addsurf) file
h2o.f (HDM 01/03)
 PJT2 Surface for H_{2}O has been added.
vho potential curve for OH has been added. (SS
01/03)
 New analyse program Prhosub added.
Prhosub reads pdensity file and writes reduced
density of one selected DoF on primitive grid to files.
(MN 12/02)
 There is a new operator keyword external1d{file}. A
onedimensional (diagonal) function may be defined by a
set of points. These points are read form file
file, interpolated and then treated as any other
1Dfunction (e.g. evaluated at the gridpoints). (AM
11/02)
 New feature "FT" in Potfit has been implemented.
(SS 11/02)
 Bug fixed in hnatfast. Fast algorithm was made
more efficient for nmode ≥ 4. (Note: fast
accelerates the multiplication natpot * Avector). (SS
11/02)
 New operators added (KLeg/PLeg only): jp^2 and
jm^2 , ( i.e. (j_+)^2, (j_)^2 ). The symbol &
is introduced in the HamiltonianSection. It is
equivalent to k&l, where k and l are numbers. When
using & , k and l are determined by counting.
Symbols like && and &&& are
similarly defined. For safety reasons, it is now
forbidden to mix numbered (e.g. 1 or 4&5 ) with
unnumbered (e.g.  or & ) input within one line of
the HamiltonianSection. (HDM 11/02)

Revision 0 (SepOct 2002)
 Three new projectors for flux are implemented.
Leg,KLeg and PLeg . They project on
j or on (j,m) states. (HDM
10/02)
 New analyse program Chnpot has been
implemented. Chnpot allows to map the natural
potentials from one grid to another (usually from a
coarse to a fine grid). (SS 10/02)
 Automatic CAP (ACAP) can now be switched on after
some time. This time is to be supplied as the 5th
argument of ACAP. (HDM 10/02)
 New keyword added: natpotcut. This removes all
natural potential terms which are smaller than
natpotcut. Default: natpotcut=1.d8 (CC
10/02)
 New potential surface tully.f added: CO on Cu.
(CC 10/02)
 New potential surface added: HCN. (FG
10/02)
 The 1D operators cos, sin, tan now have two
parameters. The default value for the second parameter is
zero. See Builtin
Symbols page 4. (FG 10/02)
 Bug fixed in operator buildup for densities
(dissipative part). Small terms were deleted
inconsistently. Bug fixed in showpot. (It crashed when
there were more than 1024*1024 gridpoints). (CC
10/02)
 Almost all potential energy surfaces (except lsth)
are moved from $MCTDH_DIR/source/surfaces to the
new directory addsurf. The script
mklinks creates links from surfaces
to addsurf. (HDM 09/02)
 Two new integrators have been added: RungeKutta
order 5 (RK5) and order 8 (RK8) (FO
08/02)
 MCTDH now has the ability to use external BLAS and
LAPACK libraries instead of the selfcompiled reference
code. (FO 09/02)
 The translation between Fortran and C symbols can now
be configured in "compile.cnf" (via
MCTDH_F2C_STYLE) (FO 09/02)
 Bugfix: When performing exact propagations with an
integrator other than SIL, the format of the "steps" file
is changed slightly so that it can be processed with
rdsteps (FO 09/02)

Version 8
Release 2
Revision 8 (Sep 2002)
(Public: Sep 12, 2002)
 Three potential energy surfaces for H_{3}O
system: WSLFH, YZCL1 and YZCL2 have been implemented.
(SS 09/02)
 New External DVR (keyword extern) has been
implemented. The grid points and DVR matrices are read
here from file. (SS 09/02)
 New 1Dfunction, exp(p*(cos(x)p1))**r, implemented.
(CC 09/02)
 Bug in rdinpf (einglib.f) fixed (HDM
09/02)
 There are four new DVR's : Lagu1 ... Lagu4. They are
build from the Laguerre functions
phi(n,x) = Sqrt( (n1)!/(n+a1)! ) * x^(a/2) * exp(x/2)
* L(n1,a,x)
with a = 1, 2, 3, 4. (HDM 08/02)
 Analyse tool norm works now for density
operators typ I. (CC 07/02)
 Bug in the memoryallocation part of overlap.F fixed
(density operators typ II). (CC 07/02)
 The plot programs showsys82, showd1d82,
showspf82, and showrst82 depict now the
wavefunction and densities with the proper ordinate scale
(i.e. independent of the number of gridpoints). Using
the noweights option nw (or, for
showsys82, the menu point 290) one may switch to plotting
the population of the DVRpoints. (HDM 07/02)

Revision 7 (Jul 2002)
(Public: Jul 4, 2002)
 Documentation overhauled. Validates as HTML 4.01
Transitional W3C. (HDM 07/02)
 Timing error in propcmfada.F fixed. (time >
localtime for second half step). (FO 07/02)

Revision 6 (Mar
2002)
 flux82 can now work with lefthand sided CAPs. The
last argument for flux should be left, right or
both. The default is right. (HDM
06/02)
 There are new 1D functions, which may be used to
build an operator: cosh, sinh, tanh, switch1 and
switch2. (HDM 05/02)
 There are two new analyse routines di2ad82 and
psi2ex82. psi2ex82 transforms a MCTDH wavefunction
to exact format and di2ad82 transforms a WF from
diabatic to adiabatic representation. To do so, the WF
must be in exact format. (GW 05/02)
 Combining degrees of freedom which were represented
by FFT did not always work correctly. Bug fixed. (GW
05/02)
 The analyse routine ortho82 now works also for
density operators of type I and II. Overlap82 can now do
overlaps between density operators of different type.
(CC 04/02)
 There is a new analyse routine diag82. It
allows to compute eigenenergies by diagonalising the
matrices generated with fmat82. (SS 04/02)
 The program potfit82 can now generate combined
natural potentials. (FG 03/02)
 The plot program showsys82 can now do overlay
plots. I.e. it can simultaneously plot two pictures,
e.g. the contour lines of a potential and the wavepacket.
(GW 03/02)
 The evaluation of the crosscorrelation function,
both with the analyse program crosscorr82 or "onthefly"
using the keyword cross, now works also for
density operators of type I and type II. (CC 03/02
and FO 03/02)
 The script bashpath is updated. (HDM
03/02)
 The evaluation of expectation values, both with the
analyse program expect82 or "onthefly" using the
keyword expect, now works also for density
operators of type I and type II. (CC 02/02)
 The mapping algorithm (keyword map in
Init_WFSection) has been improved. It now works also
when the dummy grid is only part of the grid to which the
SPF is to be mapped. (HDM 02/02)
 The evaluation of coordinate expectation values is
modified in case of a 2*Pi periodic grid. <sin(q)>
and <cos(q)> are determined and <q> is set to
arctan(<sin(q)>/<cos(q)>). Similar formulae
apply for <dq> . (HDM 02/02)

Revision 5 (Feb 2002)
(Public: Feb 8, 2001)
 The use of the eigenf keyword failed, when
there were combined modes and more than one 1D operator
in the requested Hamiltonian. Fixed. (HDM
02/02)
 The fast algorithm (keyword fast in
IntegratorSection) did not work for continuation runs.
Fixed (HDM 02/02)
 operate now works also for densityoperators
of type I and II. (CC 02/02).

Revision 4 (Jan
2002)
In addition to some small bug fixes/improvements of the code,
corrections of and additions to the documentation and to the
User's Guide, there are some more important bug fixes and
improvements which are listed below.
 The keyword cross has been added to the
RUNSECTION. It is used for calculating the
crosscorrelation function on the fly. See online docs
for further details. (FO 01/02.)
 There is a new keyword in the RUNSECTION,
orben. When orben is set, the so called
orbital energies are computed and written to the
orben file. See the online documentation and
the User's Guide for further details. (HDM
01/02).
 The Acoeff keyword has been implemented for
densities type I and type II (CC 01/02).
 It is now possible to apply several operators to the
initial wavefunction, e.g.: "operate = O1, O2, O3"
(HDM 12/01).
 The mctdh o option has been renewed. An
op.log file is now printed to screen, but it is the
op.log file before summation of the Hamiltonian terms is
performed. (HDM 01/02).
 The operators used with the eigenf keyword no
longer requires an S1&1
1Doperator for the electronic degree of freedom. See the
documentation for details. (HDM 12/01).
 The maximal linelength is enlarged from 80 to 160
characters when reading input files (*.inp, *.op, and
*.srf). This is helpful when writing
HamiltonianSections. (HDM 12/01).
 The improved relaxation, i.e relaxation to
excited states, has been developed further. It is also
better documented, (although not yet in final form). See
online documentation and User's Guide, (HDM
12/01).
 The single particle functions generated by
diagonalising a 1D Hamiltonian (eigenf keyword)
now obey a phase convention. When diagonalising a
harmonic potential, one now obtains the harmonic
oscillator functions with correct signs. (HDM
11/01).
 There are two new keywords map and
addmode. map is used in the
Init_WFSection and copies the SPF's of one DOF to
another. (Grids must be the same, of course).
addmode, used in a HamiltonianSection,
allows to add a mode which is not specified in the
SPFBasisSection. These keywords are useful when one
wants to propagate with FFT but needs initial SPF's
generated by eigenf. (HDM 10/01).

Revision 3 (Sep 2001)
(Public: Sep 18, 2001)
In addition to some small bug fixes, corrections of the
documentation, and other small improvements, there are some more
important bug fixes (listed below) and two new analyse
routines.
 There are new analyse programs: statepop (called by
analysis82) (GW 07/01) and fmat82 (HDM
08/01). fmat82 computes
<psi(t1)Opsi(t2)> , where O is an
operator (can be the unit operator) in MCTDH form.
 Bug fixed in heinsort.F, the keyword analytic_pes now
applies only to the system hamiltonian. (CC
07/01). Bug fixed in transmf.F, diabatic correction
now possible for nstate > 1. (HDM 07/01).
Energy output for exact relaxation corrected. (GW
08/01). Bug fixed in heinsort.F, the electronic
Zmatrix is now correctly duplicated for multipacket
runs. (HDM 09/01).
 Bugs in plotutils.F fixed so that showsys works with
combined modes. (GW 07/01).
 Bug in flux fixed so that flux now works again
correctly when using projectors. (HDM 07/01).
 Parameters may now carry a unit when defined via the
p option. (HDM 09/01).

Revision 2 (Jul 2001)
(Public: Jul 2, 2001)
In addition to several small bug fixes, there are two new
features: a twodimensional Legendre DVR (PLeg) and "relaxation"
to excited states.
 There are new analyse programs: crosscorr, crosspec,
and vminmax. (HDM 04/01, 06/01)
 A bug concerning the time coordinate (heinterm.F) has
been fixed. (GW 04/01)
 A bug in the generation of multidimensional
operators has been fixed. (SS 04/01)
 The operator label dq did not work properly
for FFT. Bug fixed. (HDM 05/01)
 The compile script has been changed. The available
multidimensional potential energy surfaces are no longer
automatically linked. One has to use the i option to
link a desired surface to the potfit or mctdh program.
(HDM 05/01)
 There are now reasonable error messages when the
input for a buildup of an operator is incorrect. (HDM
05/01)
 A new keyword, periodic, is introduced in the
Init_WFSection. This allows to place an initial gaussian
properly across a periodic boundary. (HDM
05/01)
 The expectation values <q> and variances
<dq> are now written to the checkfile and
may be plotted with the aid of the script plqdq.
(CC 04/01)
 The keyword relaxation may now carry an
integer argument. relaxation=n will
generate the nth eigenstate. (See
"InputDocumentation/Runsection"). However, as the
method is based on the Lanczos algorithm, the method may
converge to a higher eigenstate as requested.
relaxation and relaxation=0 both
converge towards the ground state, but
relaxation=0 in general is much faster. (HDM
05/01)
 There is a new twodimensional DVR, PLeg. It is a
nonseparable DVR based on the spherical harmonics
Y_{jm} . It is similar in function to the
sphFBR, but it is a proper DVR. (SS 06/01)
 The dependencies on the include files as listed in
the Makefile are now generated by the script mkdepend.
Hopefully, they are now all correct and the a or A
options of compile are now needed only very rarely.
(HDM 06/01)
 The dummy potential energy surface mysrf was
added. This makes it fairly easy to include a new
surface, as long as this surface does not depend on
special parameters. (HDM 06/01)
 The ElkTest is updated and two new tests are added.
(CC 06/01)

Revision 1 Patch 1 (Public: Jan
29, 2001)
The following bugfixes and changes become effective after the
patch:
 A bug in the treatment of timedependent operators
has been fixed. (GW 01/01)
 Product of operators, like cos*dq have not always been correctly
treated. Bug fixed. (HDM 01/01)
 The showpot82 program displayed a Vfit when
being asked to display a Vpot, and vice versa. Bug fixed.
(HDM 01/01)
 The program showpot82 now knows more options.
(See showpot82 h ).
(HDM 01/01)

Revision 1 (Jan 2001)
(Public: Jan 17, 2001)
The following new features have been added:
 The defaults for creating outputfiles have been
changed. The files output, timing, speed, update
and stop are now opened by default. (update
is, of course, only opened when CMF integration is used.)
If you do not want these files give the keyword
screen, notiming, nospeed, noupdate or
nostop.(HDM 01/01)
 The handling of numbers in exponential form is
improved. Previously a parameter definition like:
par1 = par2*2.3d5
failed, because the program tried to subtract 5 from the
(unknown) parameter 2.3d. Numbers in exponential form are
now correctly identified, however, the exponent must be
indicated by a d. In particular 2.3D5, 2.3e5 and
2.3E5 are invalid! (HDM 01/01)

Two bugs have been fixed:
 Hamiltonian parameters close to 1 were erroneously
set to 1. In some cases that may have lead to a
(slightly) wrong operator. (HDM 01/01)
 When potfit was run with the keyword direct = 1, then the separable weights
of the contracted mode were not correctly treated.
(HDM 01/01)

Revision 0 (Dec 2000)
(Public: Dec 17, 2000)
The DMCTDH programs have now been incorporated into the MCTDH
program, and propagation of either density operators or
wavefunctions is achieved by using the relevant keywords.
The SMCTDH method (Worth JCP (2000) 112:8322), which tries to
reduce computational resources by including only a selection of
the configurations, is now included in a provisional form. Many
of the ANALYSE programs, however, are unable to deal with
wavefunctions of this form.
There are a number of new ANALYSE programs including:

Allows plotting of 2D cuts of the wavefunction, 2D
densities, 2D cuts of the PES. The old showpes program has
been incorporated into this program. 

Evaluates the timeevolution of an operator expectation
value. 

Evaluates the timeevolution of a particle (separable)
operator expectation value. 
The following new features have been added:
 There is a new menudriven interface for the analyse
programs, and interactive plotting capabilities have been
added to some routines. (GW 11/00)
 Timedependent operators can be treated. (GW
10/00)
 The pes option can be used in place of the genpes
keyword. (HDM 10/00)
 The complete singleparticle density can be output
and used to evaluate the expectation value of separable
operators. (HDM 10/00)
 Expectation values of a predefined operator can be
calculated onthefly during a propagation. (CC
10/00)
 An operator file oper_S can be generated after a
propagation using the keyword genoper = S. This can then
be used to evaluate expectation values using the EXPECT
program. (GAW 9/00)
 A pes file can be generated using the genpes keyword
or, alternatively, by using the pes option. This file
can then be used to plot the potential energy surface.
(GW 8/00)
 An operator can be applied to the initially generated
wavepacket before propagation. (GW 8/00)
 The analyse routine flux has been enlarged
substantially. The use of operators for computing
averaged energy transfers and the use of projectors for
determining the flux into specified quantum states is now
possible. (HDM 11/00)

Other significant changes are as follows:
 A usediag/nodiag keyword has been introduced to
control whether the diag flag is used when building an
operator. (GW 10/00)
 The symmetry of operators is now correctly accounted
for (previously assumed that all operators are
hermitian). (GW 10/00)
 Operator log now always written to file op.log
(HDM 10/00)

Various minor bugs have also been fixed and code changes made.
These include:
 Bug in ABM integrator that occasionally led to very
small steps. (HDM 11/00)
 Bug for FBR operators fixed. (GW 8/00)

Version 8
Release 1
Revision 9 (Jul 2000)
(Public: Jul 5, 2000)
In addition to updates in the documentation and users guide,
the filter diagonalisation programs of Michael Beck have been
added. The DMCTDH programs of Andreas Raab, which propagate
density matrices using the MCTDH formalism, have also been added
to the project. They are as yet undocumented, and not for the
novice!
The following new features have also been added:
 The "normstop" option is added to stop a propagation
if the norm drops below a given value. (SS
5/00)
 A "fast" algorithm for evaluating natural potential
operators is added (SS 5/00)
 For SPHFBR, the operators "jz" and "jz^2" have been
added (HDM 5/00)
 An exact run no longer needs an SBASISSECTION
(HDM 4/00)
 New DVR implemented. Restricted Legendre DVR : Leg/R
(HDM 4/00)
 New unit 'aJ' (= 10^18 Joule) (MB 3/00)
 Can select only odd or only even HO functions as
initial SPFs (GW 2/00)
 Can select different SPF parameters for different
sets in a multiset calculation (GW 2/00)
 Operator file for CO_{2} added (MB
3/00)

Other significant changes are as follows:
 For SPHFBR, the operator "KE" is renamed "j^2"
(HDM 5/00)
 Some ANALYSE programs have been renamed (HDM
3/00)
 plpot > showpot
 rdden1d > showd1d
 rdspf > showspf
 rdrstspf > showrst
 Path names given in inputfiles are now interpreted
relative to the path of the inputfile, and not relative
to pwd. (HDM 3/00)

Various bugs have also been fixed, and minor code changes
made. These include:
 Bug when relaxation + exact + BS integrator (GW
6/00)
 Bug in power operation in LABELSSECTION (GW
6/00)
 Bugs in showd1d. (HDM 5/00)
 Order of summing / sorting operator terms changed.
(GW 5/00)
 Bugs in FBR routines. (GW 5/00)
 Bug in morse operator. (GW 5/00)
 Operators "dq" and "p" were not correctly used (MB
3/00)
 The summation of operator terms changed so that terms
differing only in the coefficients are summed. (GW
3/00)
 Orthonormalisation procedure of the spf's changed
(HDM 3/00)
 Bug in generation of multidimensional operators
(GW 3/00)
 Bug with keyword "angst1" (MB 3/00)
 Bug with operators "dth1" and "dth2" (MB
3/00)

Revision 6 (Feb 2000)
(Public: Feb 28, 2000)
This Revision was the first distributed package. The User's
Guide was started, and a user friendly installation procedure was
introduced. The POTFIT program has been thoroughly overhauled by
Stefan Wefing.
In addition to updates in the documentation, the following new
features have been added:
 An exact propagation can start from an MCTDH
wavefunction (GW 12/99 )
 FBR integrals work for a general operator (GW
11/99)
 "veigen" keyword to write the eigenvalues and
functions of a 1Doperator to a file (GW
11/99)
 PARAMETERSECTION can be read from .inp file. The
parameters can the be used for input. (GW
11/99)
 Possibility of diagonalising a userdefined 1D
Hamiltonian for the generation of the initial SPFs:
"eigenf" (GW 11/99)

Various bugs have also been fixed, and minor code changes
made. These include:
 The generation of multidimensional operators
changed, so that operators do not need to span entire
system (partialsystem operators) (GW 12/99 )
 Changes made to summation of operator terms (GW
11/99)
 Changes made to generation of initial wavefunction
(GW 11/99)
 Calculation of energy distribution for (a)diabatic
correction changed (SS 11/99)
 Terms in the Hamiltonian with a zero coefficient are
deleted (GW 11/00)

Changes in
Version 8.0 (Jan 1999)
The following changes of the MCTDH code with respect to the
preceding version have been made.
The whole program was restructured and made more modular. The
MCTDH main program now calls four major routines  rundvr,
runoper, runinwf and runpropwf  which are quite
independent from each other. They build the DVR's, the operator,
the initial wave function and perform the propagation.
The following new features have been added.
 Numerically exact propagations can be performed.
(GW 9/98)
 The multipacket propagation was implemented. (MB
10/98)
 Crosscorrelation matrices can be computed. (MB
3/99)
 Lanczos diagonalisation routine implemented. (MB
5/99)
 Excited singleparticle functions can be populated in
the initial wavefunction. (MB 5/99)

Changes in
Version 7.1 (Jan 1988)
The following changes of the MCTDH code with respect to the
preceding version have been made.
 An error estimate of the autocorrelation function
was introduced. (AR 2/98)
 An automatic program test has been written. (GW
4/98)
 Higherorder autocorrelation functions were
implemented. (MB 4/98)

Changes in
Version 7.0
The following changes of the MCTDH code with respect to the
preceding version have been made.
 A new input format using keywords has been
implemented. (GW 7/97)
 A new operator format based on keywords has been
implemented. (GW 7/97)
 Dynamical allocation is now possible. (HDM
7/97)
 The error estimate for the LanczosArnoldi integrator
was improved. (MB 7/97)
 An exponential DVR has been implemented. (HDM
9/97)
 An FBR representation of spherical harmonics has been
established. (MCH 11/97)

Changes in
Version 6.4
The following changes of the MCTDH code with respect to the
preceding version have been made.
 The CMF step size can now be controlled using an
error estimate of the singleparticle functions only.
(MB 2/97)
 In a CMF calculation the autocorrelation function can
now additionally be written to file in the middle between
two outputs. (MB 2/97)

Changes in
Version 6.3
The following changes of the MCTDH code with respect to the
preceding version have been made.
 The CMF method now allows adaptive step sizes. (MB
11/96)
 The combination of interaction picture and CAPs has
been implemented. (GW 11/96)

Changes in
Version 6.2
The following major changes of the MCTDH code with respect to
the preceding version have been made.
 Sine DVR has been implemented. (AJ 10/96)
 A LanczosArnoldi integrator has been implemented.
(MB 10/96)

Changes in
Version 6.1
The following major changes of the MCTDH code with respect to
the preceding version have been made.
 CDVR has been implemented. (GW 9/96)
 Products of singleparticle operator matrices and
meanfield matrices are now summed up for potential
terms. (MB 10/96)
