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Accelerated Haa

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This commit is contained in:
Anthony Scemama 2019-03-19 19:07:55 +01:00
parent 98d213a0ad
commit 08e8b494ea
6 changed files with 141 additions and 25 deletions
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78
CI/CI.ml
View File

@ -1,4 +1,5 @@
open Lacaml.D
open Util
module Ds = DeterminantSpace
module Sd = Spindeterminant
@ -418,6 +419,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
| MOClass.Core _ -> false
| _ -> true
)
|> Array.of_list
in
let psi0 =
@ -429,7 +431,7 @@ 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 =
List.fold_left (fun accu i ->
@ -455,20 +457,10 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
in
Z.logand neg_active_mask beta = occ_mask
in
*)
let symmetric = i_o1_alfa == alfa_o2_i in
let is_internal alfa =
let rec aux = function
| -1 -> false
| j -> Determinant.degree (fst psi0.(j)) alfa = 0
|| aux (j-1)
in
aux (Array.length psi0 - 1)
in
let det_contribution i =
@ -487,7 +479,9 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let psi_filtered_idx =
let rec aux accu = function
| j when j < i -> List.rev accu
| j -> if Determinant.degree (fst psi0.(i)) (fst psi0.(j)) < 4 then
| j ->
if Determinant.degree (fst psi0.(i)) (fst psi0.(j)) < 4
then
aux (j::accu) (j-1)
else
aux accu (j-1)
@ -522,13 +516,12 @@ 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 +.
List.fold_left (fun accu particle ->
Array.fold_left (fun accu particle ->
accu +.
List.fold_left (fun accu hole ->
Array.fold_left (fun accu hole ->
if hole = particle then accu else
let alfa =
Determinant.single_excitation spin hole particle det_i
@ -541,12 +534,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
in
let double =
List.fold_left (fun accu particle' ->
Array.fold_left (fun accu particle' ->
if particle' > particle || particle' = hole then
accu
else
accu +.
List.fold_left (fun accu hole' ->
Array.fold_left (fun accu hole' ->
if hole' = particle' || hole' = particle || hole' < hole then
accu
else
@ -570,9 +563,9 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
in
let opposite_spin =
List.fold_left (fun accu particle ->
Array.fold_left (fun accu particle ->
accu +.
List.fold_left (fun accu hole ->
Array.fold_left (fun accu hole ->
if hole = particle then accu else
let alfa =
Determinant.single_excitation Spin.Alfa hole particle det_i
@ -580,9 +573,9 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
if Determinant.is_none alfa then accu else
let double =
List.fold_left (fun accu particle' ->
Array.fold_left (fun accu particle' ->
accu +.
List.fold_left (fun accu hole' ->
Array.fold_left (fun accu hole' ->
if hole' = particle' then accu else
let alfa =
Determinant.double_excitation
@ -616,9 +609,48 @@ let pt2_en ci =
let i_o1_alfa = h_ij mo_basis in
let w_alfa _ =
let w_alfa det_i =
let one_e, two_e = h_integrals mo_basis in
let fock_diag_alfa, fock_diag_beta =
Ds.fock_diag ci.det_space det_i
in
let h_aa alfa =
match Excitation.of_det det_i alfa with
| Excitation.Double (_,
{hole = h ; particle = p ; spin = s },
{hole = h'; particle = p'; spin = s'}) ->
let fock_diag1 =
if s = Spin.Alfa then
fock_diag_alfa
else
fock_diag_beta
in
let fock_diag2 =
if s' = Spin.Alfa then
fock_diag_alfa
else
fock_diag_beta
in
fock_diag1.(0) -. fock_diag1.(h)
+. (fock_diag1.(p ) -. two_e h p h p s s)
-. (fock_diag2.(h') -. two_e h h' h h' s s' +. two_e p h' p h' s s')
+. (fock_diag2.(p') -. two_e h p' h p' s s'
+. two_e p p' p p' s s' -. two_e h' p' h' p' s' s')
| Excitation.Single (_,
{hole = h ; particle = p ; spin = s }) ->
let fock_diag =
if s = Spin.Alfa then
fock_diag_alfa
else
fock_diag_beta
in
fock_diag.(0) -. fock_diag.(h)
+. (fock_diag.(p) -. two_e h p h p s s)
|> ignore;
h_ij mo_basis alfa alfa
| _ -> assert false
in
let e0 = e0.{1} in
let h_aa alfa = h_ij mo_basis alfa alfa in
fun alfa ->
1. /. (e0 -. h_aa alfa)
in

1
CI/Determinant.mli
View File

@ -58,7 +58,6 @@ val degree : t -> t -> int
(** Returns degree of excitation between two determinants. *)
(** {1 Creators} *)
val of_spindeterminants : Spindeterminant.t -> Spindeterminant.t -> t

72
CI/DeterminantSpace.ml
View File

@ -154,6 +154,78 @@ let determinant t i =
Determinant.of_spindeterminants alfa beta
let fock_diag det_space det =
let alfa_list =
Determinant.alfa det
|> Spindeterminant.to_list
in
let beta_list =
Determinant.beta det
|> Spindeterminant.to_list
in
let mo_basis = mo_basis det_space in
let mo_num = MOBasis.size mo_basis in
let one_e_ints = MOBasis.one_e_ints mo_basis
and two_e_ints = MOBasis.two_e_ints mo_basis
in
let two_e i j k l = ERI.get_phys two_e_ints i j k l in
let build_array list1 list2 =
let result = Array.make (mo_num+1) 0. in
(* Occupied *)
List.iter (fun i ->
let x = one_e_ints.{i,i} in
result.(i) <- result.(i) +. x;
result.(0) <- result.(0) +. x;
List.iter (fun j ->
if j <> i then
begin
let x = two_e i j i j -. two_e i j j i in
result.(i) <- result.(i) +. x;
result.(0) <- result.(0) +. 0.5 *. x;
end
) list1;
List.iter (fun j ->
begin
let x = two_e i j i j in
result.(i) <- result.(i) +. x;
result.(0) <- result.(0) +. 0.5 *. x;
end
) list2;
) list1;
(* Virtuals*)
List.iter (fun i ->
if result.(i) = 0. then
begin
let x = one_e_ints.{i,i} in
result.(i) <- result.(i) +. x;
List.iter (fun j ->
let x = two_e i j i j -. two_e i j j i in
result.(i) <- result.(i) +. x;
) list1;
List.iter (fun j ->
begin
let x = two_e i j i j in
result.(i) <- result.(i) +. x;
end
) list2;
end
) (Util.list_range 1 mo_num);
result
in
let alfa, beta =
build_array alfa_list beta_list,
build_array beta_list alfa_list
in
let e = alfa.(0) +. beta.(0) in
alfa.(0) <- e;
beta.(0) <- e;
alfa, beta
let cas_of_mo_basis mo_basis n m =
let s = MOBasis.simulation mo_basis in
let e = Simulation.electrons s in

5
CI/DeterminantSpace.mli
View File

@ -44,6 +44,11 @@ val determinant_stream : t -> Determinant.t Stream.t
val size : t -> int
(** Size of the determinant space *)
val fock_diag : t -> Determinant.t -> float array * float array
(** Returns the diagonal of the {% $\alpha$ %} and {% $\beta$ %} Fock matrices.
The zero elements contain the energy of the determinant.
*)
val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> t
(** Creates a space of all possible ways to put [n_alfa] electrons in the {% $\alpha$ %}

6
CI/Spindeterminant.ml
View File

@ -113,7 +113,6 @@ let of_list l =
|> List.fold_left (fun accu p -> creation p accu) vac
let rec to_list = function
| None -> []
| Some spindet ->
@ -125,6 +124,11 @@ let rec to_list = function
in aux [] spindet.bitstring
let n_electrons = function
| Some t -> Z.popcount t.bitstring
| None -> 0
let pp_spindet n ppf = function
| None -> Format.fprintf ppf "@[<h>None@]"
| Some s ->

4
CI/Spindeterminant.mli
View File

@ -57,6 +57,10 @@ val holes_particles_of : t -> t -> (int*int) list
(** Returns the list of pairs of holes/particles in the excitation from one determinant to
another. *)
val n_electrons : t -> int
(** Returns the number of electrons in the determinant. *)
(** {1 Creation} *)
val of_bitstring : ?phase:Phase.t -> Z.t -> t