error during LRE for instance with 135 orbitals.

scripts/LRE_config_overlaps.json

@@ -4,7 +4,7 @@
     "overlap_csv": "overlaps.csv",
     "sf_threshold": 1e-12,
     "df_threshold": 1e-3,
-    "max_orbitals": 32
+    "max_orbitals": 1000
   },
   "algorithm_description": "Double factorized QPE resource estimates based on methodology of arXiv:2406.06335. Note that the truncation error is not included in the error bounds and that the SCF compute time is not included in the preprocessing time. Ground-state overlap is taken to be that estimated for the dominant CSF as estimated by DMRG and that this DMRG runtime is not included in the classical compute costs.",
   "contact_info": [

scripts/testing_LRE/README.md

@@ -0,0 +1,22 @@
+notes:
+
+Test run setting `LRE_config_overlaps.json` parameter  `max_orbitals` to 1000 (more than we need.)  Calculation started over the largest problem instance (below).  Calculation ran for over a day and errored out.
+
+
+Problem instance "Sc_1" as 3 tasks
+
+task UUID, num_orbitals
+
+10119019-eea2-45c9-a748-e206780c4235,   135 orbitals, we have overlap
+ca6f7678-0952-4fe4-83fe-c4455a682132,   54 orbitals, we have overlap
+78d5e5ba-0b2c-4cfe-92c5-f1c749150015,   88  orbitals, we have overlap
+
+
+testing call:
+
+nohup ./compute_all_LREs_script.py -i ./testing_LRE/problem_instances/ -o ./testing_LRE/temp_LRE_solution_files/ --LRE_config_file LRE_config_overlaps.json --sftp_username darpa-qb --sftp_key_file ~/.ssh/darpa-qb-key.ppk &
+
+
+
+
+

scripts/testing_LRE/compute_all_LREs_scripts.log.txt

@@ -0,0 +1,42 @@
+
+2024-12-17 08:17:17,609 - INFO - ===============================================
+2024-12-17 08:17:17,610 - INFO - overall start time: 2024-12-17 08:17:17.609939
+2024-12-17 08:17:17,610 - INFO - input directory: ./testing_LRE/problem_instances/
+2024-12-17 08:17:17,610 - INFO - parsing 1 files in the input directory
+2024-12-17 08:17:17,610 - INFO - file: problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-17 08:17:17,611 - INFO - parsing 0 files in the output directory
+2024-12-17 08:17:17,611 - INFO - found 0 existing solutions for this solver.
+2024-12-17 08:17:17,611 - INFO - parsing ./testing_LRE/problem_instances/problem_instance.Sc_1.c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7.json
+2024-12-17 08:17:17,611 - INFO - problem_instance UUID: c6ab4ddb-efe8-46d6-9fc4-90901c08d9a7
+2024-12-17 08:17:17,611 - INFO - problem_instance short name: Sc_1
+2024-12-17 08:17:17,612 - INFO - contains 3 associated Hamiltonians.
+2024-12-17 08:17:17,628 - INFO - Analyzing task ca6f7678-0952-4fe4-83fe-c4455a682132...
+2024-12-17 08:17:17,628 - INFO - number of supporting files: 2
+2024-12-17 08:17:17,628 - INFO - supporting data file UUID: 75228927-fac3-4caf-9e09-1fdfe51098a3.
+2024-12-17 08:17:17,628 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz.
+2024-12-17 08:17:17,629 - INFO - assuming fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz is an FCIDUMP file.
+2024-12-17 08:17:17,629 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vdz.75228927-fac3-4caf-9e09-1fdfe51098a3.gz...
+2024-12-17 08:17:17,636 - INFO - Connected (version 2.0, client 0)
+2024-12-17 08:17:18,278 - INFO - Authentication (publickey) successful!
+2024-12-17 08:17:18,291 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-17 08:17:18,486 - INFO - [chan 0] sftp session closed.
+2024-12-17 08:17:20,358 - INFO - ===============================================
+2024-12-17 08:17:20,358 - INFO - Calculating Logical Resource Estimate...
+2024-12-17 08:39:05,694 - INFO - Circuit initialization time: 1305.335335 seconds.
+2024-12-17 08:39:05,694 - INFO - Estimating logical resources...
+2024-12-17 08:47:34,506 - INFO - Resource estimation time (seconds): 508.811682
+2024-12-17 08:47:34,506 - INFO - supporting data file UUID: 5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.
+2024-12-17 08:47:34,506 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk.
+2024-12-17 08:47:34,506 - INFO - assuming Sc1_vdz.5fc63d72-8bd6-41c6-aaa2-2fbbcea4029f.chk is NOT an FCIDUMP file.  SKIPPING!
+2024-12-17 08:47:34,506 - INFO - Analyzing task 10119019-eea2-45c9-a748-e206780c4235...
+2024-12-17 08:47:34,506 - INFO - number of supporting files: 2
+2024-12-17 08:47:34,507 - INFO - supporting data file UUID: cfc29172-5c9c-4e13-9a31-17895ed89c95.
+2024-12-17 08:47:34,507 - INFO - supporting data file URL: sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vqz.cfc29172-5c9c-4e13-9a31-17895ed89c95.gz.
+2024-12-17 08:47:34,507 - INFO - assuming fcidump.Sc1_vqz.cfc29172-5c9c-4e13-9a31-17895ed89c95.gz is an FCIDUMP file.
+2024-12-17 08:47:34,507 - INFO - SFTP downloading file sftp://sftp.l3harris.com/gsee/small_molecules/fcidump.Sc1_vqz.cfc29172-5c9c-4e13-9a31-17895ed89c95.gz...
+2024-12-17 08:47:34,512 - INFO - Connected (version 2.0, client 0)
+2024-12-17 08:47:34,991 - INFO - Authentication (publickey) successful!
+2024-12-17 08:47:35,006 - INFO - [chan 0] Opened sftp connection (server version 3)
+2024-12-17 08:49:59,649 - INFO - [chan 0] sftp session closed.
+2024-12-17 08:51:04,187 - INFO - ===============================================
+2024-12-17 08:51:04,187 - INFO - Calculating Logical Resource Estimate...