Closed Navihdz closed 10 months ago
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?
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,
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.
Hi everyone,
I hope this message finds you well. I'm currently facing an issue while attempting to execute the diagonalization command (qp run diagonalize_h) in the Quantum Package.
Problem Description:
Upon creating the ezfio file, running SCF and CISD calculations, and obtaining coefficients (psi_coef.gz) and determinants (psi_det.gz) files from qp2, I modify the determinant file by adding new alpha and beta determinant pairs (ensuring no repetition with existing determinants). Simultaneously, I add new coefficients initialized to 0 in the coefficients file. The modified files maintain the same format as the original ones.
My goal is to augment my configuration search by introducing new determinants. However, when attempting to diagonalize with an increased number of determinants (beyond 500), I encounter a memory allocation error. I'm uncertain whether I'm following the correct procedure or if additional modifications are required.
Steps Taken:
Modified the file file.ezfio/determinats/n_det to reflect the new number of determinants. Switched from WSL to Ubuntu, yet the issue persisted.
System Information:
OS: Ubuntu 22.04.3 LTS RAM: 32GB Processor: i5 10th Gen GPU: 4070 Disk: 2TB free Example Run: I executed a CISD calculation for C2, obtaining around 5000 determinants. Adding 4974 more to have a total of 9975 determinants for Davidson diagonalization. The run initiates normally, but during the diagonalization phase, a segmentation fault occurs.
Error Details:
I have spent several hours attempting to resolve this issue and thoroughly checked the Quantum Package documentation without success. Your assistance in troubleshooting or providing guidance would be greatly appreciated.
Thank you for your time and support.
Best regards,