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Added EZFIO configuration file

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madgal 2017-06-13 15:08:23 -05:00 committed by GitHub
parent b4448352d6
commit 0fda9dcddc
1 changed files with 28 additions and 0 deletions
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28
plugins/fci_iterations/EZFIO.cfg Normal file
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[n_iter]
interface: ezfio
doc: Number of iterations needed
type: integer
[n_det]
interface: ezfio
doc: number of determinants at iteration
type: integer
size: (FCI_Iteration.n_iter)
[energy]
interface: ezfio
doc: The energy without a pt2 correction for n_det
type: double precision
size: (FCI_Iteration.n_iter)
[pt2]
interface: ezfio
doc: The pt2 correction for n_det
type: double precision
size: (FCI_Iteration.n_iter)
[energy_pt2]
interface: ezfio
doc: The energy with pt2 correction for n_det
type: double precision
size: (FCI_Iteration.n_iter)