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Merge pull request #40 from isi-usc-edu/jtcantin-add_dmrg_reference_e…
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…nergies

Add Mn Mono DMRG reference energies
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@jp7745
jp7745 authored Dec 3, 2024
2 parents df4facb + 141ee3f commit 3181c21
Showing 1 changed file with 64 additions and 8 deletions.
72 changes: 64 additions & 8 deletions problem_instances/problem_instance.mn_mono.cb40f3f7-ffe8-40e8-4544-f26aad5a8bd8.json
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"time_limit_seconds": 172800,
"accuracy": 1.0,
"energy_units": "millihartree",
"energy_target": 0.99
"energy_target": 0.99,
"reference_energy": -1321.593612370238,
"reference_energy_units": "hartree",
"reference_energy_uncertainty": 3.189041808771883e-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": [
{
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"time_limit_seconds": 172800,
"accuracy": 1.0,
"energy_units": "millihartree",
"energy_target": 0.99
"energy_target": 0.99,
"reference_energy": -1322.107039844683,
"reference_energy_units": "hartree",
"reference_energy_uncertainty": 1.848453038429909e-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": [
{
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"time_limit_seconds": 172800,
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"reference_energy_uncertainty": 4.804661015269527e-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": [
{
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"time_limit_seconds": 172800,
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"energy_target": 0.99,
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"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."
},
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"time_limit_seconds": 172800,
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"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": [
{
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"time_limit_seconds": 172800,
"accuracy": 1.0,
"energy_units": "millihartree",
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"energy_target": 0.99,
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"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."
},
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"time_limit_seconds": 172800,
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"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": [
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Expand Down Expand Up @@ -847,7 +896,14 @@
"time_limit_seconds": 172800,
"accuracy": 1.0,
"energy_units": "millihartree",
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"reference_energy_uncertainty": 1.334577522488482e-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": [
{
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