Issue with print_wf after running CIPSI calculation about qp2

[Ydrnan]

Hello @bavramidis ,

Can you provide us the branch and the commit you are using ?

I join a small script: script.txt
You just have to replace the .txt in .sh and change the path to source qp2. If you are not using bash you can directly past the content of the file in command line. Can you try it to see if the problem remains ?

If it does not work can you give us a tar.gz of an ezfio with a script to reproduce your problem ?

Thanks
Yann

[bavramidis]

Hello Yann,

I believe I know what my problem was now.

Instead of setting n_det_print_wf through the main .sh file, I was setting this manually. Same with read_wf.

If one uses the commands in the script you sent within the .sh file, changing these parameters isnt a problem. Changing manually by going into EZFIO/determinants , then running qp run print_wf doesnt seem to register the changes made within the EZFIO.

Best to make changes within the .sh file.

Thanks!

Ben

[Ydrnan]

Hello @bavramidis,

So, there are two different ways to change the settings.

• The first one is to write in the terminal or in a script:
  qp set_file #ezfio_name
qp set #module_name #parameter #value

• The second one is to write in the terminal:
  qp set_file #ezfio_name
qp edit
  or
  qp_edit #ezfio_name
  in order to edit by hand the parameters of the ezfio.

I will recommand you to set the parameters in command line for small calculations. For larger calculations, it might be better to set them in a script in order to be sure of what you have done. Finally, looking at the parameters via qp edit will help you to know/understand the different parameters.

I hope it will help you to use qp2 without any problem.

Yann