From 55baae2e11c90d668baee8d2558ea2f5029a3159 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 30 Jan 2019 17:23:49 +0100 Subject: [PATCH] Doc --- src/perturbation/EZFIO.cfg | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/src/perturbation/EZFIO.cfg b/src/perturbation/EZFIO.cfg index c4c304e0..ab9cfc1a 100644 --- a/src/perturbation/EZFIO.cfg +++ b/src/perturbation/EZFIO.cfg @@ -6,21 +6,19 @@ 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 +doc: The selection process stops when the largest |PT2| (for all the state) is lower than `pt2_max` in absolute value interface: ezfio,provider,ocaml default: 0.0001 [pt2_relative_error] type: Normalized_float -doc: Stop stochastic |PT2| when the relative error is smaller than `PT2_relative_error` +doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error` interface: ezfio,provider,ocaml default: 0.002 [correlation_energy_ratio_max] type: Normalized_float -doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). - Defined as :math:`{E_{CI}-E_{HF}}/{E_{CI}+E_{PT2} - E_{HF}}`. +doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`. interface: ezfio,provider,ocaml default: 1.00