LCPQ/QCaml
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Anthony Scemama 2019-03-03 01:48:33 +01:00
parent ce49b45449
commit 53cdb6f528
1 changed files with 2 additions and 2 deletions
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CI/Determinant_space.ml
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@ -150,15 +150,15 @@ let fci_of_mo_basis ?(frozen_core=true) mo_basis =
let det_alfa = Ss.spin_determinants det_a let det_alfa = Ss.spin_determinants det_a
and det_beta = Ss.spin_determinants det_b and det_beta = Ss.spin_determinants det_b
in in
Spin (det_alfa, det_beta)
(* (*
in Spin (det_alfa, det_beta)
*)
let n_det_beta = Array.length det_beta in let n_det_beta = Array.length det_beta in
Arbitrary { Arbitrary {
det_alfa ; det_beta ; det_alfa ; det_beta ;
det = Array.make (Array.length det_alfa) (Array.init (Array.length det_beta) (fun i -> i)); det = Array.make (Array.length det_alfa) (Array.init (Array.length det_beta) (fun i -> i));
index_start = Array.mapi (fun i _ -> i*n_det_beta) det_alfa; index_start = Array.mapi (fun i _ -> i*n_det_beta) det_alfa;
} }
*)
in in
{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants } { n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }