Important Update: Updated AO Normalization in QP – Compatibility with QMCPACK

[scemama]

Dear QP Users,

We would like to inform you of an important update regarding the atomic orbital (AO) normalization in QP.

In February 2025, we introduced a change in the default AO normalization convention for compatibility with the TREXIO format. However, we have since identified that this modification may affect compatibility with QMCPACK.

To ensure seamless interoperability, we have now added a new option in QP to revert to the previous normalization convention.

Please use the following command when creating your EZFIO directory:

qp_create_ezfio --qmc

This flag will ensure that the AO normalization is set according to the older, QMCPACK-compatible convention.

Note: All existing directories created prior to this change remain unaffected and fully compatible.