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CAS+EN2 works for multiple determinants

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This commit is contained in:
Anthony Scemama 2019-03-19 15:05:58 +01:00
parent 963441b434
commit 98d213a0ad
3 changed files with 60 additions and 16 deletions
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25
Basis/TwoElectronIntegralsSeparable.ml
View File

@ -17,7 +17,7 @@ include FourIdxStorage
(** Exponent of the geminal *)
let expo_s = 1.0
(** Coefficients and exponents of the Gaussian fit *)
(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
let coef_g =
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
@ -26,6 +26,29 @@ let expo_sg_inv =
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
(*
Fit of 1/r:
let coef_g = [|
841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
|]
let expo_sg_inv =
Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
*)
let class_of_contracted_shell_pair_couple shell_pair_couple =
F12RR.contracted_class_shell_pair_couple
expo_sg_inv coef_g shell_pair_couple

43
CI/CI.ml
View File

@ -5,6 +5,7 @@ module Sd = Spindeterminant
type t =
{
e_shift : float ; (* Diagonal energy shift for increasing numerical precision *)
det_space : Ds.t ;
m_H : Matrix.t lazy_t ;
m_S2 : Matrix.t lazy_t ;
@ -342,9 +343,17 @@ let create_matrix_spin f det_space =
let make ?(n_states=1) det_space =
let m_H =
let mo_basis = Ds.mo_basis det_space in
let mo_basis = Ds.mo_basis det_space in
let e_shift =
let d0 =
Ds.determinant_stream det_space
|> Stream.next
in
h_ij mo_basis d0 d0
in
let m_H =
(* While in a sequential region, initiate the parallel
4-idx transformation to avoid nested parallel jobs
@ -356,7 +365,12 @@ let make ?(n_states=1) det_space =
| Ds.Arbitrary _ -> create_matrix_arbitrary
| Ds.Spin _ -> create_matrix_spin
in
f (fun ki kj -> h_ij mo_basis ki kj) det_space
f (fun ki kj ->
if ki <> kj then
h_ij mo_basis ki kj
else
h_ij mo_basis ki kj -. e_shift
) det_space
in
let m_S2 =
@ -378,10 +392,14 @@ let make ?(n_states=1) det_space =
let matrix_prod psi =
Matrix.mm ~transa:`T m_H psi
in
Davidson.make ~n_states diagonal matrix_prod
let eigenvectors, eigenvalues =
Davidson.make ~threshold:1.e-12 ~n_states diagonal matrix_prod
in
let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
eigenvectors, eigenvalues
)
in
{ det_space ; m_H ; m_S2 ; eigensystem ; n_states }
{ det_space ; e_shift ; m_H ; m_S2 ; eigensystem ; n_states }
@ -411,8 +429,6 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
Array.init (Ds.size det_space) (fun i ->
Stream.next stream, psi0.{i+1,1})
in
(*
let is_internal =
let m l =
@ -447,8 +463,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let is_internal alfa =
let rec aux = function
| -1 -> false
| j -> if (Determinant.degree (fst psi0.(j)) alfa = 0) then true
else aux (j-1)
| j -> Determinant.degree (fst psi0.(j)) alfa = 0
|| aux (j-1)
in
aux (Array.length psi0 - 1)
in
@ -462,8 +478,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
else
let rec aux = function
| -1 -> false
| j -> if (Determinant.degree (fst psi0.(j)) alfa <= 2) then true
else aux (j-1)
| j -> Determinant.degree (fst psi0.(j)) alfa <= 2
|| aux (j-1)
in
aux (i-1)
in
@ -506,6 +522,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let det_i = fst psi0.(i) in
let w_alfa = w_alfa det_i in
let same_spin =
List.fold_left (fun accu spin ->
accu +.
@ -525,12 +542,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let double =
List.fold_left (fun accu particle' ->
if particle' > particle then
if particle' > particle || particle' = hole then
accu
else
accu +.
List.fold_left (fun accu hole' ->
if hole' = particle' || hole' < hole then
if hole' = particle' || hole' = particle || hole' < hole then
accu
else
let alfa =

8
Utils/Davidson.ml
View File

@ -11,7 +11,8 @@ let make
matrix_prod
=
let n = Vec.dim diagonal in (* Size of the matrix to diagonalize *)
(* Size of the matrix to diagonalize *)
let n = Vec.dim diagonal in
let m = (* Number of requested states *)
@ -27,6 +28,8 @@ let make
if i<k then 0.
else if i=k then 1.e5
else
0.
(*
let r1 = Random.float 1.
and r2 = Random.float 1.
in
@ -34,6 +37,7 @@ let make
and b = Constants.two_pi *. r2 in
let c = a *. cos b in
if abs_float c > 1.e-1 then c else 0.
*)
)
|> Util.normalize
in
@ -130,7 +134,7 @@ let make
in
iteration u_next u_proposed w_next (iter+1)
else
(Mat.of_col_vecs_list u_next |> pick_new |> Mat.of_col_vecs_list), lambda
(m_new_U |> pick_new |> Mat.of_col_vecs_list), lambda
in
iteration [] u_new [] 1