From 17126c779e955244b319875eb742f126d6c99e94 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 10 Apr 2015 00:45:09 +0200 Subject: [PATCH] Forgt EZFIO.cfg file --- src/CAS_SD/EZFIO.cfg | 36 ++++++++++++++++++++++++++++++++++++ 1 file changed, 36 insertions(+) create mode 100644 src/CAS_SD/EZFIO.cfg diff --git a/src/CAS_SD/EZFIO.cfg b/src/CAS_SD/EZFIO.cfg new file mode 100644 index 00000000..5629e90b --- /dev/null +++ b/src/CAS_SD/EZFIO.cfg @@ -0,0 +1,36 @@ +[N_det_max_cas_sd] +type: Det_number_max +doc: Max number of determinants in the wave function +interface: input +default: 10000 + +[do_pt2_end] +type: logical +doc: If true, compute the PT2 at the end of the selection +interface: input +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 +interface: input +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 +interface: input +default: 0.75 + +[energy] +type: double precision +doc: "Calculated CAS-SD energy" +interface: output + +[energy_pt2] +type: double precision +doc: "Calculated selected CAS-SD energy with PT2 correction" +interface: output +