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This commit is contained in:
Anthony Scemama 2020-03-30 18:06:21 +02:00
parent c01b984277
commit 4dccd121e0
2 changed files with 842 additions and 74 deletions
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900
Notebooks/F12_fast.ipynb
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16
Simulation.ml
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@ -1,6 +1,6 @@
type t = { type t = {
charge : Charge.t; charge : Charge.t;
electrons : Electrons.t ; electrons : Electrons.t;
nuclei : Nuclei.t; nuclei : Nuclei.t;
basis : Basis.t; basis : Basis.t;
ao_basis : AOBasis.t; ao_basis : AOBasis.t;
@ -19,12 +19,12 @@ let mu_erf t = t.mu_erf
let f12 t = t.f12 let f12 t = t.f12
let make ?cartesian:(cartesian=false) let make ?cartesian:(cartesian=false)
?multiplicity:(multiplicity=1) ?multiplicity:(multiplicity=1)
?charge:(charge=0) ?charge:(charge=0)
?f12 ?f12
?mu_erf ?mu_erf
~nuclei ~nuclei
basis basis
= =
(* Tune Garbage Collector *) (* Tune Garbage Collector *)
@ -35,7 +35,7 @@ let make ?cartesian:(cartesian=false)
Electrons.make ~multiplicity ~charge nuclei Electrons.make ~multiplicity ~charge nuclei
in in
let charge = let chargre =
Charge.(Nuclei.charge nuclei + Electrons.charge electrons) Charge.(Nuclei.charge nuclei + Electrons.charge electrons)
in in