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CAS+EN2 works for multiple determinants
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@ -17,7 +17,7 @@ include FourIdxStorage
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(** Exponent of the geminal *)
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let expo_s = 1.0
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(** Coefficients and exponents of the Gaussian fit *)
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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let coef_g =
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[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
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@ -26,6 +26,29 @@ let expo_sg_inv =
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[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
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(*
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Fit of 1/r:
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let coef_g = [|
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841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
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3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
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0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
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0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
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0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
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|]
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
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[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
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47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
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2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
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0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
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0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
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*)
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let class_of_contracted_shell_pair_couple shell_pair_couple =
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F12RR.contracted_class_shell_pair_couple
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expo_sg_inv coef_g shell_pair_couple
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43
CI/CI.ml
43
CI/CI.ml
@ -5,6 +5,7 @@ module Sd = Spindeterminant
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type t =
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{
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e_shift : float ; (* Diagonal energy shift for increasing numerical precision *)
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det_space : Ds.t ;
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m_H : Matrix.t lazy_t ;
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m_S2 : Matrix.t lazy_t ;
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@ -342,10 +343,18 @@ let create_matrix_spin f det_space =
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let make ?(n_states=1) det_space =
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let m_H =
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let mo_basis = Ds.mo_basis det_space in
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let e_shift =
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let d0 =
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Ds.determinant_stream det_space
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|> Stream.next
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in
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h_ij mo_basis d0 d0
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in
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let m_H =
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(* While in a sequential region, initiate the parallel
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4-idx transformation to avoid nested parallel jobs
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*)
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@ -356,7 +365,12 @@ let make ?(n_states=1) det_space =
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| Ds.Arbitrary _ -> create_matrix_arbitrary
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| Ds.Spin _ -> create_matrix_spin
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in
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f (fun ki kj -> h_ij mo_basis ki kj) det_space
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f (fun ki kj ->
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if ki <> kj then
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h_ij mo_basis ki kj
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else
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h_ij mo_basis ki kj -. e_shift
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) det_space
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in
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let m_S2 =
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@ -378,10 +392,14 @@ let make ?(n_states=1) det_space =
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let matrix_prod psi =
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Matrix.mm ~transa:`T m_H psi
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in
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Davidson.make ~n_states diagonal matrix_prod
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let eigenvectors, eigenvalues =
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Davidson.make ~threshold:1.e-12 ~n_states diagonal matrix_prod
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in
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let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
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eigenvectors, eigenvalues
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)
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in
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{ det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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{ det_space ; e_shift ; m_H ; m_S2 ; eigensystem ; n_states }
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@ -411,8 +429,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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Array.init (Ds.size det_space) (fun i ->
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Stream.next stream, psi0.{i+1,1})
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in
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(*
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let is_internal =
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let m l =
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@ -447,8 +463,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let is_internal alfa =
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let rec aux = function
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| -1 -> false
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| j -> if (Determinant.degree (fst psi0.(j)) alfa = 0) then true
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else aux (j-1)
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| j -> Determinant.degree (fst psi0.(j)) alfa = 0
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|| aux (j-1)
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in
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aux (Array.length psi0 - 1)
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in
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@ -462,8 +478,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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else
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let rec aux = function
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| -1 -> false
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| j -> if (Determinant.degree (fst psi0.(j)) alfa <= 2) then true
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else aux (j-1)
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| j -> Determinant.degree (fst psi0.(j)) alfa <= 2
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|| aux (j-1)
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in
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aux (i-1)
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in
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@ -506,6 +522,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let det_i = fst psi0.(i) in
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let w_alfa = w_alfa det_i in
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let same_spin =
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List.fold_left (fun accu spin ->
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accu +.
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@ -525,12 +542,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let double =
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List.fold_left (fun accu particle' ->
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if particle' > particle then
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if particle' > particle || particle' = hole then
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accu
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else
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accu +.
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List.fold_left (fun accu hole' ->
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if hole' = particle' || hole' < hole then
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if hole' = particle' || hole' = particle || hole' < hole then
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accu
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else
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let alfa =
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@ -11,7 +11,8 @@ let make
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matrix_prod
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=
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let n = Vec.dim diagonal in (* Size of the matrix to diagonalize *)
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(* Size of the matrix to diagonalize *)
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let n = Vec.dim diagonal in
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let m = (* Number of requested states *)
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@ -27,6 +28,8 @@ let make
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if i<k then 0.
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else if i=k then 1.e5
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else
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0.
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(*
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let r1 = Random.float 1.
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and r2 = Random.float 1.
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in
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@ -34,6 +37,7 @@ let make
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and b = Constants.two_pi *. r2 in
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let c = a *. cos b in
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if abs_float c > 1.e-1 then c else 0.
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*)
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)
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|> Util.normalize
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in
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@ -130,7 +134,7 @@ let make
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in
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iteration u_next u_proposed w_next (iter+1)
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else
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(Mat.of_col_vecs_list u_next |> pick_new |> Mat.of_col_vecs_list), lambda
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(m_new_U |> pick_new |> Mat.of_col_vecs_list), lambda
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in
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iteration [] u_new [] 1
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