[molpro-user] Assistance saving CI vectors for later use

Alexander Mitrushchenkov Alexander.Mitrushchenkov at u-pem.fr
Sat Nov 28 10:39:58 CET 2015


To save CI vectors, the only way is to use binary files. However, the 
molpro binary files are not supposed to be transferable. These are very 
likely to be incompatible between different molrpo versions, and even 
the same version compiled with different parameters. Also, if I well 
remember, there can be incompatibily between serial/parallel runs. So if 
you use it, ensure that molpro environment is the same.

With CI vectors there might be one additional problem related to 
internal molpro architecture (in particular ntb and related arrays). 
When restarting CI vectors, I advise to perform some MULTI calculation, 
even if you do not need it, before using restart CI records. This should 
properly set up internal arrays.



Le 26/11/2015 20:58, Laura McKemmish a écrit :
> Hi,
> I am looking to produce MRCI wavefunctions from separate calculations for different electronic states, then use them in a latter combination (e.g. to find transition moments using the biorth command etc).
> Looking at the manual and previous questions, there seems to may be two ways I can do this:
> (1) Use the Molpro binary files or
> (2) Use the Matrop to print out the MRCI vectors, then read them in later (not sure if this file size is prohibitive).
> I have made both of these options work sometimes for saving CASSCF orbitals, and the first work sporadically for saving MRCI wave functions. I am happy with the second option (human-readable file) for the CASSCF orbitals as it seems to be reliable and is quite portable. I am running into a lot of difficulties storing binary files in one job, then reusing them in another job. It sometimes works (when I do things in one order) but not other times (when I do something slightly different, though I am not sure what has made the difference). If I transport the same *.wfu file between multiple jobs, when do my records get overwritten?
> Any advice on the above would be very much appreciated. Also, any way to get information about what records are stored in a particular binary file would be great to know. Should I be storing orbitals and/or CI wave functions in certain records (e.g. 3001.2?)
> Thanks very much for any assistance/ advice with this.
> Kind Regards
> Laura.
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Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at u-pem.fr

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