Merge pull request #59 from isi-usc-edu/jtcantin-coarse_set_add_dmrg_…

…ref_energies Add a few coarse set dmrg ref energies
isi-usc-edu · Dec 10, 2024 · c24d493 · c24d493
2 parents 6b03107 + 916a116
commit c24d493
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Showing 2 changed files with 32 additions and 4 deletions.
diff --git a/problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json b/problem_instances/problem_instance.cr_dimer.8ed1a800-a4c6-4bff-a6de-cb220554c42f.json
@@ -198,7 +198,14 @@
                 "probability_of_success": 0.99,
                 "time_limit_seconds": 172800,
                 "accuracy": 1.0,
-                "energy_units": "millihartree"
+                "energy_units": "millihartree",
+                "reference_energy": -470.7185128567409,
+                "reference_energy_units": "hartree",
+                "reference_energy_uncertainty": 6.130541128628579e-01,
+                "reference_energy_uncertainty_units": "millihartree",
+                "reference_energy_source": "Calculated with Block2 (https://block2.readthedocs.io/)",
+                "reference_energy_method": "DMRG with linear extrapolation to zero discarded weight. Forward schedule used with orbital ordering based on genetic algorithm optimization with the exchange matrix. See DRMG section of arXiv:2406.06335.",
+                "reference_energy_uncertainty_type": "value +/- uncertainty gives a 95% confidence interval. The uncertainty is from the fit."
             },
             "supporting_files": [
                 {
@@ -291,7 +298,14 @@
                 "probability_of_success": 0.99,
                 "time_limit_seconds": 172800,
                 "accuracy": 1.0,
-                "energy_units": "millihartree"
+                "energy_units": "millihartree",
+                "reference_energy": -156.7739602011705,
+                "reference_energy_units": "hartree",
+                "reference_energy_uncertainty": 1.746224484355911e-03,
+                "reference_energy_uncertainty_units": "millihartree",
+                "reference_energy_source": "Calculated with Block2 (https://block2.readthedocs.io/)",
+                "reference_energy_method": "DMRG with linear extrapolation to zero discarded weight. Forward schedule used with orbital ordering based on genetic algorithm optimization with the exchange matrix. See DRMG section of arXiv:2406.06335.",
+                "reference_energy_uncertainty_type": "value +/- uncertainty gives a 95% confidence interval. The uncertainty is from the fit."
             },
             "supporting_files": [
                 {

diff --git a/problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json b/problem_instances/problem_instance.ozone.9560107e-f1ad-4480-aa51-ef03edda6e19.json
@@ -74,7 +74,14 @@
                 "probability_of_success": 0.99,
                 "time_limit_seconds": 172800,
                 "accuracy": 1.0,
-                "energy_units": "millihartree"
+                "energy_units": "millihartree",
+                "reference_energy": -221.57897267925446,
+                "reference_energy_units": "hartree",
+                "reference_energy_uncertainty": 7.07209581446e-01,
+                "reference_energy_uncertainty_units": "millihartree",
+                "reference_energy_source": "Calculated with Block2 (https://block2.readthedocs.io/)",
+                "reference_energy_method": "DMRG with linear extrapolation to zero discarded weight. Forward schedule used with orbital ordering based on genetic algorithm optimization with the exchange matrix. See DRMG section of arXiv:2406.06335.",
+                "reference_energy_uncertainty_type": "value +/- uncertainty gives a 95% confidence interval. The uncertainty is from the fit."
             },
             "supporting_files": [
                 {
@@ -167,7 +174,14 @@
                 "probability_of_success": 0.99,
                 "time_limit_seconds": 172800,
                 "accuracy": 1.0,
-                "energy_units": "millihartree"
+                "energy_units": "millihartree",
+                "reference_energy": -221.55895092155683,
+                "reference_energy_units": "hartree",
+                "reference_energy_uncertainty": 3.0277540098e-02,
+                "reference_energy_uncertainty_units": "millihartree",
+                "reference_energy_source": "Calculated with Block2 (https://block2.readthedocs.io/)",
+                "reference_energy_method": "DMRG with linear extrapolation to zero discarded weight. Forward schedule used with orbital ordering based on genetic algorithm optimization with the exchange matrix. See DRMG section of arXiv:2406.06335.",
+                "reference_energy_uncertainty_type": "value +/- uncertainty gives a 95% confidence interval. The uncertainty is from the fit."
             },
             "supporting_files": [
                 {