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Added variance_max
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@ -64,6 +64,7 @@ subroutine run_stochastic_cipsi
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do while ( &
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do while ( &
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(N_det < N_det_max) .and. &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(variance(1:N_states))) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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write(*,'(A)') '--------------------------------------------------------------------------------'
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@ -10,6 +10,12 @@ doc: The selection process stops when the largest |PT2| (for all the state) is l
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interface: ezfio,provider,ocaml
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interface: ezfio,provider,ocaml
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default: 0.0001
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default: 0.0001
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[variance_max]
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type: Positive_float
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doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
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interface: ezfio,provider,ocaml
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default: 0.0
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[pt2_relative_error]
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[pt2_relative_error]
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type: Normalized_float
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type: Normalized_float
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doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
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doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`
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