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TREX-CoE / trexio

TREX I/O library
https://trex-coe.github.io/trexio/
BSD 3-Clause "New" or "Revised" License
49 stars 14 forks source link

Added kpoint to MO group #138

Closed scemama closed 6 months ago

scemama commented 9 months ago

I have added an array kpoint to the MO group. With this modification, the users can store all the MOs of all kpoints in a single file. This is necessary because for correlated calculations (CI or CC), it is necessary to have 2-electron integrals involving MOs of different kpoints. With this modification, it is possible to extend the format to correlated periodic calculations without breaking backwards compatibility.

q-posev commented 9 months ago

I let @kousuke-nakano decide. He will know if it posses issues for the files produced in the past where we had TREXIO file per k-point.

Also, it is not clear to me how you want to arrange the data with the new mo_num. For example, the mo_coefficient matrix: one has to be extremely careful not to screw up the data ordering if all k-points go in the same array.

scemama commented 9 months ago

@kousuke-nakano ping!

scemama commented 6 months ago

@q-posev : I think we can merge this branch now...