From 96d69921ffce9019e79d3f554bddbe501de8fb96 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Mon, 30 Mar 2015 14:53:13 +0200 Subject: [PATCH] Beter doc for ei_handler --- scripts/ezfio_interface/ei_handler.py | 11 ++++------- src/Hartree_Fock/EZFIO.cfg | 2 +- 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/scripts/ezfio_interface/ei_handler.py b/scripts/ezfio_interface/ei_handler.py index ca7eee70..4424be6a 100755 --- a/scripts/ezfio_interface/ei_handler.py +++ b/scripts/ezfio_interface/ei_handler.py @@ -27,15 +27,12 @@ doc: Threshold on the convergence of the Hartree Fock energy type: Threshold default: 1.e-10 interface: input -default: 10000 -size : ao_num, 3 +size: 1 -[do_pt2_end] -type: logical -doc: If true, compute the PT2 at the end of the selection -default: true +[energy] +type: double precision +doc: Calculated HF energy interface: output -size : 1 ``` """ diff --git a/src/Hartree_Fock/EZFIO.cfg b/src/Hartree_Fock/EZFIO.cfg index 53a17c73..5bb96a7f 100644 --- a/src/Hartree_Fock/EZFIO.cfg +++ b/src/Hartree_Fock/EZFIO.cfg @@ -18,5 +18,5 @@ default: Huckel [energy] type: double precision -doc: "Calculated HF energy" +doc: Calculated HF energy interface: output \ No newline at end of file