Problems with qp run diagonalize_h about qp2

[scemama]

Hello,
it seems that something in wrong in the way you added the extra determinants.
Can you post a tar.gz of your EZFIO directory before adding the new determinants, and another one after adding the determinants?

[Navihdz]

Thank you for your prompt response.

I've attached the tar.gz files containing my EZFIO data. The first set includes 5132 determinants computed by CISD, and the second set incorporates an additional 3962 determinants, resulting in a total of 9094 determinants.

After performing the CISD calculation, executing qp run diagonalize_h proceeds without any issues. However, when I attempt to modify and add new determinants, the diagonalization process encounters an error.

I suspect that I may have overlooked a necessary modification in the EZFIO file. Currently, I've only adjusted the n_det parameter. I am unsure if there are other variables that require modification.

In an attempt to troubleshoot, I experimented with toggling the value in the read_wf file between 'true' and 'false'. Additionally, I modified the value of n_det_qp_edit. Unfortunately, I am uncertain about the purpose of qp_edit files and whether they play a role in resolving my issue.

Furthermore, I conducted tests by adjusting parameters within the Davidson folder, but these attempts have not yielded success.

Any insights or guidance you can provide to help me understand and resolve this issue would be greatly appreciated.

Thank you,

ezfio_after.tar.gz
ezfio_before.tar.gz

[scemama]

Hello,
I found the problem: there are many duplicates in your determinant list:
5134 6064
5134 6439
5134 8585
5135 5153
5135 5235
5135 5938
5135 5945
5135 6226
....

For QP to work, you need to include each determinant only once.