From 8748e8e3f4ce5d4b87a5d5aecd1fba9c86fa9c12 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 25 Mar 2015 09:30:46 +0100 Subject: [PATCH] FOrgot EZFIO.cfg --- src/Full_CI/EZFIO.cfg | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) create mode 100644 src/Full_CI/EZFIO.cfg diff --git a/src/Full_CI/EZFIO.cfg b/src/Full_CI/EZFIO.cfg new file mode 100644 index 00000000..59893176 --- /dev/null +++ b/src/Full_CI/EZFIO.cfg @@ -0,0 +1,37 @@ +[N_det_max_fci] +doc: Max number of determinants in the wave function +type: Det_number_max +default: 10000 + +[N_det_max_fci_property] +doc: Max number of determinants in the wave function when you select for a given property +type: Det_number_max +default: 10000 + +[do_pt2_end] +type: logical +doc: If true, compute the PT2 at the end of the selection +default: true + +[PT2_max] +type: PT2_energy +doc: The selection process stops when the largest PT2 (for all the state is lower + than pt2_max in absolute value +default: 0.0001 + +[var_pt2_ratio] +type: Normalized_float +doc: The selection process stops when the energy ratio variational/(variational+PT2) + is equal to var_pt2_ratio +default: 0.75 + +[energy] +type: double precision +doc: "Calculated Full CI energy" +output: true + +[energy_pt2] +type: double precision +doc: "Calculated Full CI energy" +output: true +