Tuto det

[NastaMauger]

Hello,

Here is the tutorial for PySCF + TREXIO with the determinants feature.
Let me know if any further modifications are needed.

Best

[NastaMauger]

I realized that PySCF registers the ERI in the MO group of TREXIO. Since mol.into('int2e') in PySCF gives the two-electron integrals in the AO basis, don't you think that line 174 of trexio.py should be modified to register in the AO field of TREXIO?

I even wonder if it might be better to add a parameter to the write_eri function, so that the user can specify whether the ERI they want to register is in the AO or MO basis. For example:

def write_eri(eri, eri_type, filename): 
    if eri_type == 'MO':
        trexio.write_mo_2e_int_eri(tf, 0, num_integrals, idx, eri.ravel())
    elif eri_type == 'AO':
        trexio.write_ao_2e_int_eri(tf, 0, num_integrals, idx, eri.ravel())

Let me know your thoughts.

[q-posev]

Please define where all your functions come from. If you try to run your Jupyter notebook as it is right now - the execution will fail because to_trexio and a bunch of other TREXIO-related functions will not be found.

Since this is a tutorial for newcomers - we try to be more pedagogic and give more details so that the user always knows where the functions come from. In your case, for example, one can do:

from pyscf.tools import trexio as pyscf_trexio
pyscf_trexio.to_trexio(...)

[q-posev]

Please check the text for typos (e.g. avialble here)

[q-posev]

This is not recommended as you might produce an inconsistent wave function data (see Anthony's comment elsewhere). Please remove this section.

[q-posev]

You can use a context handling here, e.g.

with trexio.File(filename, mode='w', back_end=trexio.TREXIO_HDF5) as trexio_file:
  #Index of the current state: 0 is the GS
  trexio_file.set_state(0)
  #Total number of states
  trexio.write_state_num(trexio_file,1) 

This way, you do not need to manually close the file via .close()

[q-posev]

Thank you @NastaMauger !
I left a few comments. My main concern is that at present, the notebook is not functional as it is missing:

1. A practical example of the PySCF Molecule/SCF setup. Perhaps you can provide some simple small molecule like H2O (or some other molecule that you use for your tests) as an example here?
2. The imported functions are not defined and so if you try to run the notebook - you will get a bunch of errors stemming from the fact that the functions could not be found. Since this is a tutorial for newcomers who do not necessarily know the pyscf-forge source code - more details are needed.