This program package calculates the MCTDH-adapted natural potential representation of an analytically given potential energy surface. The separable and relevant region iteration procedure are included. See the PhD-thesis of Andreas Jäckle and the MCTDH review for further details.
The multi-dimensional potential energy surface to be represented as a natural potential expansion must be a member of the MCTDH operator-functions library opfuncs.
The interface to the MCTDH-package is defined via the
natpot data file created by the POTFIT package, and by the
rdnatpot which reads the data
to produce the executable $MCTDH_DIR/bin/binary/$MCTDH_PLATFORM/potfit<ver>.
The compile script has various options (type compile -h for a list). For example, to produce an exectuable $MCTDH_DIR/bin/binary/$MCTDH_PLATFORM/potfit<ver>d (e.g. potfit84d) with debug information, type
compile -d potfit
For more information on the compile script, see Compiling the Programs.
|path/potfitver[d][_s] [-h|-?] [-ver -rd -rv -gv -w -ig -s] [-jtot real] [-D name] inname[.inp]|
where path is the pathname pointing to the
executable potfitver[d][_s]. Here, ver is
the version number. To choose the program version compiled with
the debug flags turned on the optional letter d is
appended. s represents an optional string chosen by
the user at compile time. inname is the stem of the
input file, which must have
.inp as its file
extension. One can also specify the full name
inname.inp. If no input file is specified, a brief
description on how to run the program is put out. The additional
-h : print this help-text -? : print this help-text -ver : version information -rd : reading of the dvr-file is enforced -rv : Reading of the vpot-file is enforced. -gv : generation of the vpot-file is enforced -w : overwrite enabled -s : short test-run, checking the syntax of the inpf file, no files created, no dynamical space allocated -jtot: 'real' denotes a real number (jtot in ~.inp file ignored, but cspot option must be set) -D : 'name' denotes the directory where files are written to (name in ~.inp file ignored)
starts the POTFIT program version 8 release 1 compiled with
the options "-d -n new" and takes the input from the file
test.inp. The file
test.inp must reside
in the current directory or one must specify the full path,
e.g.: potfit84 ~/inputs/test
It is in general necessary to run the program on the same platform you have compiled it.
For further information on the input file see Potfit Input Documentation. There you will also find some Example Input Files.