Running the installation

After the prerequisites are fulfilled, to install MCTDH-X one has to first unpack the program package (this unpacking can be skipped when you download from the repository with hg clone):

 tar -xvf mctdhx.tgz

Subsequently, the program can be installed by running the interactive installation script:

./Install_MCTDHX.sh

The script offers several configuration options, like different platforms (Generic, mpif90, CrayXC40) and compilers (Intel, GNU, PGI,ftn). On a new platform, a modification of the Makefile or scons script might nevertheless be necessary. If the Generic build option is selected, the build is performed with gfortran and the included OpenBlas and FFTW sources. The mpif90 option will use either mpif90 or mpif90.openmpi for the build and the CrayXC40 option selects the Makefile.hornet for the Cray computer Hornet and uses the Cray Fortran compilers ftn. To get further information (if you are not at all familiar with GNU make and the build on your platform fails), contact and seek help at mctdhx@ultracold.org or in the forum http://ultracold.org/forum. The installation script creates a few aliases and appends to the $PATH environment variable. It creates a file .mctdhxrc and .guantumrc and appends to the .bashrc to source the .mctdhxrc, such that the new commands become available. Available commands/aliases are collected in the following table 2.

Table 2: Aliases and scripts provided with the MCTDH-X installation.

Alias	What it does
cdm	takes you to the MCTDH-X installation directory
mcg.sh <X>	MCTDH-X code grep. Script which parses the MCTDH-X code and scripts for the argument <X>
data_miner.sh	run an interactively configured analysis on computations in all subdirectories
MCTDHX	executes the the program (for interactive use, only. Most queueing systems prevent aliases from working and the executables then have to be copied and run in the current working directory)
MCTDHX_analysis	executes the the analysis program (for interactive use, only. Most queueing systems prevent aliases from working and the executables have to be copied and run in the current working directory)
libcp	copy the dynamic library libmctdhx.so to the current working directory
inpcp	copy the example inputs MCTDHX.inp,analysis.inp to the current directory
bincp	copies the executables of the main and analysis programs to the current directory.
libmake	will recompile the dynamic library libmctdhx.so
x-make	will recompile the whole program
mctdhx_hg	alias to the supplied mercurial distribution (can be used for version management and to update the program)$^*$
mctdhx_gnuplot	supplied gnuplot program to visualize data$^*$.
mctdhx_mencoder	supplied mencoder program to make movies from gnuplot images$^*$.
mctdhx_mplayer	supplied mplayer program to view the movies$^*$.

(aliases marked by a $^*$ are only created if respective included software is not present in the system)