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qp2/src/davidson/EZFIO.cfg
2023-02-07 17:07:49 +01:00

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[threshold_davidson]
type: Threshold
doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_nonsym_davidson]
type: Threshold
doc: Thresholds of non-symetric Davidson's algorithm
interface: ezfio,provider,ocaml
default: 1.e-10
[threshold_davidson_from_pt2]
type: logical
doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
interface: ezfio,provider,ocaml
default: false
[n_states_diag]
type: States_number
doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
default: 4
interface: ezfio,ocaml
[davidson_sze_max]
type: Strictly_positive_int
doc: Number of micro-iterations before re-contracting
default: 15
interface: ezfio,provider,ocaml
[state_following]
type: logical
doc: If |true|, the states are re-ordered to match the input states
default: False
interface: ezfio,provider,ocaml
[disk_based_davidson]
type: logical
doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
default: True
interface: ezfio,provider,ocaml
[csf_based]
type: logical
doc: If |true|, use the CSF-based algorithm
default: False
interface: ezfio,provider,ocaml
[distributed_davidson]
type: logical
doc: If |true|, use the distributed algorithm
default: True
interface: ezfio,provider,ocaml
[only_expected_s2]
type: logical
doc: If |true|, use filter out all vectors with bad |S^2| values
default: True
interface: ezfio,provider,ocaml
[n_det_max_full]
type: Det_number_max
doc: Maximum number of determinants where |H| is fully diagonalized
interface: ezfio,provider,ocaml
default: 1000
[without_diagonal]
type: logical
doc: If |true|, don't use denominator
default: False
interface: ezfio,provider,ocaml