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FOrgot EZFIO.cfg

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Anthony Scemama 2015-03-25 09:30:46 +01:00
parent a6367d4b57
commit 8748e8e3f4
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src/Full_CI/EZFIO.cfg Normal file
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[N_det_max_fci]
doc: Max number of determinants in the wave function
type: Det_number_max
default: 10000
[N_det_max_fci_property]
doc: Max number of determinants in the wave function when you select for a given property
type: Det_number_max
default: 10000
[do_pt2_end]
type: logical
doc: If true, compute the PT2 at the end of the selection
default: true
[PT2_max]
type: PT2_energy
doc: The selection process stops when the largest PT2 (for all the state is lower
than pt2_max in absolute value
default: 0.0001
[var_pt2_ratio]
type: Normalized_float
doc: The selection process stops when the energy ratio variational/(variational+PT2)
is equal to var_pt2_ratio
default: 0.75
[energy]
type: double precision
doc: "Calculated Full CI energy"
output: true
[energy_pt2]
type: double precision
doc: "Calculated Full CI energy"
output: true