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qp2/src/iterations/EZFIO.cfg

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2019-01-25 11:39:31 +01:00
[n_iter]
interface: ezfio
doc: Number of saved iterations
type:integer
default: 1
[n_det_iterations]
interface: ezfio, provider
doc: Number of determinants at each iteration
type: integer
size: (100)
[energy_iterations]
interface: ezfio, provider
doc: The variational energy at each iteration
type: double precision
size: (determinants.n_states,100)
[pt2_iterations]
interface: ezfio, provider
doc: The |PT2| correction at each iteration
type: double precision
size: (determinants.n_states,100)