From 2c02daf70cdc819bb902e4a1c5bfbdf92691c1ae Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 1 Jan 2021 17:06:41 +0100 Subject: [PATCH] Added HTML documentation --- perturbation/mp2.org | 5 +++-- perturbation/test/mp2.ml | 4 +++- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/perturbation/mp2.org b/perturbation/mp2.org index 60dfa24..4bf9a51 100644 --- a/perturbation/mp2.org +++ b/perturbation/mp2.org @@ -171,10 +171,11 @@ let tests = let frozen_core = Mo.Frozen_core.(make Small nuclei) in - let e_mp2 = Perturbation.Mp2.make ~frozen_core mo_basis in + let mp2 = Perturbation.Mp2.make ~frozen_core mo_basis in + + let e_mp2 = Perturbation.Mp2.energy mp2 in check (float 1.e-9) "MP2" (-0.2016211415) (e_mp2) ] - #+end_src diff --git a/perturbation/test/mp2.ml b/perturbation/test/mp2.ml index dc0c022..2c7e5bb 100644 --- a/perturbation/test/mp2.ml +++ b/perturbation/test/mp2.ml @@ -31,7 +31,9 @@ let tests = let frozen_core = Mo.Frozen_core.(make Small nuclei) in - let e_mp2 = Perturbation.Mp2.make ~frozen_core mo_basis in + let mp2 = Perturbation.Mp2.make ~frozen_core mo_basis in + + let e_mp2 = Perturbation.Mp2.energy mp2 in check (float 1.e-9) "MP2" (-0.2016211415) (e_mp2) ]