From 1e0f38e5e3cbaeb8695e6ff1c45eafb4586be96a Mon Sep 17 00:00:00 2001 From: madgal Date: Tue, 13 Jun 2017 10:59:58 -0500 Subject: [PATCH] Ezfio configuration for installation --- plugins/FCI_Iteration/EZFIO.cfg | 28 ++++++++++++++++++++++++++++ 1 file changed, 28 insertions(+) create mode 100644 plugins/FCI_Iteration/EZFIO.cfg diff --git a/plugins/FCI_Iteration/EZFIO.cfg b/plugins/FCI_Iteration/EZFIO.cfg new file mode 100644 index 00000000..7eefcc49 --- /dev/null +++ b/plugins/FCI_Iteration/EZFIO.cfg @@ -0,0 +1,28 @@ +[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_iterations.n_iter) + +[energy] +interface: ezfio +doc: The energy without a pt2 correction for n_det +type: real +size: (fci_iterations.n_iter) + +[pt2] +interface: ezfio +doc: The pt2 correction for n_det +type: real +size: (fci_iterations.n_iter) + +[energy_pt2] +interface: ezfio +doc: The energy with pt2 correction for n_det +type: real +size: (fci_iterations.n_iter)