Author Topic: Default choice of the starting orbitals  (Read 27 times)

marios

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installation/compilation Problem detected:
-- if you choose Netbook installation you will have a problem with compiling. When I 'make Makefile.Netbook' it complains:
make: *** [Module_CIPartitioning.o] Error 1
I removed this module from wherever it is mentioned in the Makefile, and then the make process seemed it worked without any errors. However the compilation produced the library only (libmctdhb.so) and NOT the executable MCTDHB_intel.

It is safer to choose 'Generic' when you are asked to in the installation for the time being.

Still we should see how to fix the bugs, because the 'Generic' works with GNU compiler, while actually I prefer to use the Intel ones  :)

marios

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On 'hermit' I have the same problem: no executable created after compilation.

marios

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Three minor issues to take care of:

1. In the Installer:
In the configuration file .mctdhbrc created during the installation it is written
LD_LIBRARY_PATH=<actual library path> 
while it should be
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:<actual library path>
This results in overwriting my settings (LD_LIBRARY_PATH) that I define in my .bashrc file. I noted that in the installer line 407 there is
echo "export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$GDLIBDIR" >> $BASHRC
but for some reason it does not work correctly.

2. Compilation-related
In the main r-mctdhb directory (in my case r-mctdhb-rc-bb6c8467b56a) there is a bunch of modules (40 or so) while I think they shouldn't be in this directory. These are actually compiled and copied there (I guess, some paths have been typed mistakenly in the Makefile??).

3. In the Installer
Very bottom line
echo "To complete the Installation, it's easiest to restart the shell to make all the links and aliases work!"
needs NOT be repeated 8 times. One, with some highlight is enough!

mctdhb

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Thank you for pointing out these issues, but actually such kind of remarks should go to the development section of the forum http://ultracold.org/forum/todos/.

Fix will be uploaded today.

chrisapo

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Hello. Thank you for your useful answers. I came up with a few others :)

I noticed that the default behavior of MCTDH-X's last version, when the GUESS='HAND' option is set, is to start from orbitals that are random functions. Is there a particular reason for this? Does the program work better with this random starting point?

Also, from this I deduce that the starting orbitals do not need to be orthogonal to each other. Am I correct?
« Last Edit: February 10, 2020, 10:22:54 AM by chrisapo »