getdet script

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.

getdet script

Postby s.nasiri » Tue Dec 27, 2016 5:50 pm

Dear users,

I want to use "getdet" script to convert example MCSCF wave function which is calculated by gamess code. However, I could not run this command.
Happy new year and Thanks in advance.


=====================================================================================================
[[email protected] gamess]$ cd MCSCF_demo/
[[email protected] MCSCF_demo]$ ls
CI HF HFVMC MCSCF MCSCFVMC
[[email protected] MCSCF_demo]$ cd MCSCF
[[email protected] MCSCF]$ ls
gamess.data gwfn.data mcscf_again.dat mcscf_again.inp mcscf_again.log mcscf.dat mcscf.inp mcscf.log
[[email protected] MCSCF]$ pwd
/home/s.nasiri/CASINO/utils/wfn_converters/gamess/MCSCF_demo/MCSCF
[[email protected] MCSCF]$ ./../../getdet -t gms -r 0.01 mcscf_again.log
-bash: ./../../getdet: /usr/local/shared/bin/perl: bad interpreter: No such file or directory
s.nasiri
 
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

Re: getdet script

Postby Ryan_Hunt » Tue Dec 27, 2016 6:20 pm

Dear s.nasiri,

I am not familiar with the "getdet" script, although I have experienced what you are describing with a perl script before. Often this error is the cause of improper end-line character formatting. Try running "dos2unix" on the script and see if you still have the error.

Thanks, Ryan.

p.s. Happy New Year to you too, in a few days!

p.p.s If you look inside getdet, you should find the string : "for question, contact A. Badinski at [email protected]"
Ryan_Hunt
 
Posts: 26
Joined: Thu Mar 10, 2016 10:58 am
Location: Lancaster, UK

Re: getdet script

Postby s.nasiri » Tue Dec 27, 2016 6:41 pm

Dear Ryan_Hunt

Thanks for your help. unfortunately this did not work for my problem.

[[email protected] gamess]$ dos2unix getdet
dos2unix: converting file getdet to UNIX format ...
[[email protected] gamess]$ cd MCSCF_demo/MCSCF/MCSCF
[[email protected] MCSCF]$ ls
gamess.data gwfn.data mcscf_again.dat mcscf_again.inp mcscf_again.log mcscf.dat mcscf.inp mcscf.log
[[email protected] MCSCF]$ ./../../getdet -t gms -r 0.01 mcscf_again.log
-bash: ./../../getdet: /usr/local/shared/bin/perl: bad interpreter: No such file or directory
s.nasiri
 
Posts: 16
Joined: Sun Jun 02, 2013 11:41 am

Re: getdet script

Postby Ryan_Hunt » Tue Dec 27, 2016 6:44 pm

Dear s.nasiri,

I'm sorry but that's the only idea I had! I dont currently have time to dig around myself :(.

Good luck! - Ryan.
Ryan_Hunt
 
Posts: 26
Joined: Thu Mar 10, 2016 10:58 am
Location: Lancaster, UK

Re: getdet script

Postby Katharina Doblhoff » Wed Dec 28, 2016 8:31 am

There is a Gamess code available from Albert Defusco that converts the Gamess wavefunction direcly into casino format. That may make your like easier...

As to the converter:
If I remember correctly, one of the problems with the gamess converter was that it is based on the output format of a particular program version. If you are using a different one, the number of blank lines is different and the code does not work. (I think I got exaclty your error message when I tried a year or so ago) It is quite easy to find the corresponding bits in the code but it's a pain to adjust it, because the output format of gamess changes in virtually every version...
Katharina Doblhoff
 
Posts: 84
Joined: Tue Jun 17, 2014 6:50 am

Re: getdet script

Postby Pablo_Lopez_Rios » Wed Dec 28, 2016 4:22 pm

Hi s.nasiri,

I have not used getdet, but the error message suggests that perl is not installed in the location given in the first line of the getdet script. Could you delete the first line of the script so that the second line becomes the first, i.e., change

Code: Select all
#!/usr/local/shared/bin/perl -w
#!/usr/bin/perl

to

Code: Select all
#!/usr/bin/perl

and let me know if that makes the script run on your system?

Thanks,
Pablo
Hey there! I am using CASINO.
Pablo_Lopez_Rios
 
Posts: 40
Joined: Thu Jan 30, 2014 1:25 am


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