mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-26 22:41:45 +02:00
29 lines
524 B
INI
29 lines
524 B
INI
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[n_iter]
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interface: ezfio
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doc: Number of iterations needed
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type: integer
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[n_det]
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interface: ezfio
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doc: number of determinants at iteration
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type: integer
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size: (fci_iterations.n_iter)
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[energy]
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interface: ezfio
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doc: The energy without a pt2 correction for n_det
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type: real
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size: (fci_iterations.n_iter)
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[pt2]
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interface: ezfio
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doc: The pt2 correction for n_det
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type: real
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size: (fci_iterations.n_iter)
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[energy_pt2]
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interface: ezfio
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doc: The energy with pt2 correction for n_det
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type: real
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size: (fci_iterations.n_iter)
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