LCPQ
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QCaml
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Added HTML documentation

This commit is contained in:
Anthony Scemama 2021-01-01 17:06:41 +01:00
parent 08bd5303d9
commit 2c02daf70c
2 changed files with 6 additions and 3 deletions
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5
perturbation/mp2.org
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@ -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

4
perturbation/test/mp2.ml
View File

@ -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)
]