mirror of https://gitlab.com/scemama/QCaml.git
79 lines
1.8 KiB
OCaml
79 lines
1.8 KiB
OCaml
open Lacaml.D
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module Ds = Determinant_space
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type t =
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{
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det_space : Ds.t ;
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h_matrix : Mat.t lazy_t ;
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s2_matrix : Mat.t lazy_t ;
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eigensystem : (Mat.t * Vec.t) lazy_t;
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}
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let det_space t = t.det_space
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let h_matrix t = Lazy.force t.h_matrix
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let s2_matrix t = Lazy.force t.s2_matrix
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let eigensystem t = Lazy.force t.eigensystem
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let eigenvectors t =
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let (x,_) = eigensystem t in x
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let eigenvalues t =
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let (_,x) = eigensystem t in x
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let h_integrals mo_basis =
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let one_e_ints = MOBasis.one_e_ints mo_basis
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and two_e_ints = MOBasis.two_e_ints mo_basis
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in
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( (fun i j _ -> one_e_ints.{i,j}),
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(fun i j k l s s' ->
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if s' = Spin.other s then
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ERI.get_phys two_e_ints i j k l
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else
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(ERI.get_phys two_e_ints i j k l) -.
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(ERI.get_phys two_e_ints i j l k)
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) )
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let h_ij mo_basis ki kj =
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let integrals =
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List.map (fun f -> f mo_basis)
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[ h_integrals ]
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in
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CIMatrixElement.make integrals ki kj
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|> List.hd
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let make det_space =
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let ndet = Ds.size det_space in
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let det = Ds.determinants det_space in
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let mo_basis = Ds.mo_basis det_space in
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let h_matrix = lazy (
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Array.init ndet (fun i -> let ki = det.(i) in
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Array.init ndet (fun j -> let kj = det.(j) in
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h_ij mo_basis ki kj
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))
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|> Mat.of_array
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)
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in
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let s2_matrix = lazy (
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Array.init ndet (fun i -> let ki = det.(i) in
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Array.init ndet (fun j -> let kj = det.(j) in
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CIMatrixElement.make_s2 ki kj
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))
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|> Mat.of_array
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)
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in
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let eigensystem = lazy (
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Lazy.force h_matrix
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|> Util.diagonalize_symm
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)
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in
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{ det_space ; h_matrix ; s2_matrix ; eigensystem }
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