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qp_plugins_scemama/devel/general_mrci/EZFIO.cfg

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2020-12-15 19:02:38 +01:00
[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)
[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)
[do_singles]
type: logical
doc: If true, add the singly excited determinants
interface: ezfio, provider, ocaml
default: true
[do_doubles]
type: logical
doc: If true, add the doubly excited determinants
interface: ezfio, provider, ocaml
default: true