[molpro-user] Assistance saving CI vectors for later use
Alexander Mitrushchenkov
Alexander.Mitrushchenkov at u-pem.fr
Mon Nov 30 13:33:27 CET 2015
Laura,
Not sure what you are trying to do, but: if you just want to save CI
vectors (1st run) and then use them in 2nd run to get properties
(trans), it is surely possible. There is a problem in the second input:
the CI run should be commented out. In any case, for CI, START mean
starting orbitals, there is no possibility to restart CI vectors. So I
guess if you simple comment the line
"{ci;start,3004.2;wf,30,4,2;state,1;}" in the second input out, it
should work. Please also note the redundancy in the first input: for
multi ORBITAL and SAVE mean actually the same. Also, for CI in the first
input, omit FILES, i.e. simply "save,3004.2". I would also advise, as a
good practice, to separate orbital and CI records, e.g. use 300X.2 for
orbitals, and 400X.2 for CI vectors, etc; just not to get confused.
Please also note that CI record itself (3004.2 in your case) does
contain the relevant orbitals (which might slightly differ from start
orbitals given to CI code), so it is auto-sufficient, and the multi job
in the second input serves just to set up internal arrays properly: this
is something which we will fix in a future.
Best,
Alexander
Le 30/11/2015 11:59, Laura McKemmish a écrit :
> Hi Alexander,
>
> Thanks for the advice here. I was wondering if you could help me
> correct the following input files (which are currently not working).
> As far as I know, they are both using the same Molpro environment
> (number of processors, same version etc); however, there is a
> possibility the node type is different. I think, however, it is
> probably a more basic mistake in my input.
>
> FIRST FILE:
>
> gthresh,twoint=1.d-12,prefac=1.d-13,zero=1.d-9,energy=1.d-8;
> memory,1600,m
> gexpec,rel,Lop
> file,2,tio.wfu
>
> geometry={angstrom;
> Ti;
> O,Ti,1.52}
>
> basis=aug-cc-pVDZ
>
> occ,11,4,4,1;
> closed,6,2,2,0;
> core,6,2,2,0;
> frozen,0,0,0,0;
> {multi;orbital,3003.2;
> wf,30,4,2;state,1;lquant,0;
> save,3003.2;}
>
> {ci;
> wf,30,4,2;state,1;
> save,3004.2,FILES}
>
> SECOND FILE:
>
> gthresh,twoint=1.d-12,prefac=1.d-13,zero=1.d-9,energy=1.d-8;
> memory,1600,m
> gexpec,rel,Lop
> file,2,tio.wfu
>
>
> {multi;orbital,3003.2;
> wf,30,4,2;state,1;}
>
> {ci;start,3004.2;wf,30,4,2;state,1;}
>
> {ci;trans,3004.2,3004.2}
>
> Thanks,
> Laura.
>
>
>
> On Sat, Nov 28, 2015 at 9:39 AM, Alexander Mitrushchenkov
> <Alexander.Mitrushchenkov at u-pem.fr
> <mailto:Alexander.Mitrushchenkov at u-pem.fr>> wrote:
>
> Laura,
>
> 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.
>
> Best,
>
> Alexander
>
>
> 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
> UMR 8208 CNRS
> Université Paris-Est Marne-la-Vallée
> 5 Bd Descartes
> 77454 Marne la Vallée, Cedex 2, France
>
> Phone: +33(0)160957316 <tel:%2B33%280%29160957316>
> Fax: +33(0)160957320 <tel:%2B33%280%29160957320>
> e-mail: Alexander.Mitrushchenkov at u-pem.fr
> <mailto:Alexander.Mitrushchenkov at u-pem.fr>
>
>
--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
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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