LCPQ/QCaml
10
1
Fork 0
mirror of https://gitlab.com/scemama/QCaml.git synced 2025-01-03 01:55:40 +01:00
Code Releases Activity

Parallelized PT2

Browse Source
This commit is contained in:
Anthony Scemama 2019-03-20 23:10:53 +01:00
parent 4c5bade8fb
commit 0bae2bc9d1
6 changed files with 79 additions and 39 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

84
CI/CI.ml
View File

@ -24,6 +24,8 @@ let m_S2 t = Lazy.force t.m_S2
let eigensystem t = Lazy.force t.eigensystem
let mo_class t = DeterminantSpace.mo_class t.det_space
let eigenvectors t =
let (x,_) = eigensystem t in x
@ -394,7 +396,9 @@ let make ?(n_states=1) det_space =
Matrix.mm ~transa:`T m_H psi
in
let eigenvectors, eigenvalues =
Parallel.broadcast (lazy (
Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
))
in
let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
eigenvectors, eigenvalues
@ -406,27 +410,14 @@ let make ?(n_states=1) det_space =
let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
i_o1_alfa alfa_o2_i w_alfa =
list_holes list_particles i_o1_alfa alfa_o2_i w_alfa =
let mo_basis = Ds.mo_basis det_space in
let mo_class = DeterminantSpace.mo_class det_space in
let mo_indices =
let cls = MOClass.mo_class_array mo_class in
Util.list_range 1 (MOBasis.size mo_basis)
|> List.filter (fun i -> match cls.(i) with
| MOClass.Inactive _
| MOClass.Active _
| MOClass.Virtual _ -> true
| MOClass.Auxiliary _
| MOClass.Deleted _
| MOClass.Core _ -> false
)
|> Array.of_list
let list_holes = Array.of_list list_holes
and list_particles = Array.of_list list_particles
in
let psi0 =
let psi0, _ = Lazy.force eigensystem in
let psi0, _ = Parallel.broadcast eigensystem in
let stream =
Ds.determinant_stream det_space
@ -441,6 +432,7 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let j = i-1 in Z.(logor accu (shift_left one j))
) Z.zero l
in
let mo_class = DeterminantSpace.mo_class det_space in
let active_mask = m (MOClass.active_mos mo_class) in
let occ_mask = m (MOClass.core_mos mo_class) in
let inactive_mask = m (MOClass.inactive_mos mo_class) in
@ -556,12 +548,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
accu
else
accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
) 0. mo_indices
) 0. mo_indices
) 0. list_holes
) 0. list_particles
in
accu +. single +. double
) 0. mo_indices
) 0. mo_indices
) 0. list_holes
) 0. list_particles
) 0. [ Spin.Alfa ; Spin.Beta ]
in
@ -590,25 +582,28 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
accu
else
accu +. w_alfa alfa *. psi_h_alfa_alfa_h_psi alfa
) 0. mo_indices
) 0. mo_indices
) 0. list_holes
) 0. list_particles
in
accu +. double
) 0. mo_indices
) 0. mo_indices
) 0. list_holes
) 0. list_particles
in
same_spin +. opposite_spin
in
Array.mapi (fun i (_,c_i) -> det_contribution i) psi0
|> Array.fold_left (+.) 0.
let result =
Util.stream_range 0 (Array.length psi0 - 1)
|> Farm.run ~ordered:false ~f:det_contribution
|> Util.stream_fold (+.) 0.
in
Parallel.broadcast (lazy result)
let pt2_en ci =
let mo_basis = Ds.mo_basis ci.det_space in
let _psi0, e0 = Lazy.force ci.eigensystem in
let _psi0, e0 = Parallel.broadcast ci.eigensystem in
let i_o1_alfa = h_ij mo_basis in
@ -658,7 +653,16 @@ let pt2_en ci =
1. /. (e0 -. h_aa alfa)
in
second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
let mo_class = mo_class ci in
let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in
second_order_sum ci list_holes list_particles
i_o1_alfa i_o1_alfa w_alfa
@ -679,7 +683,15 @@ let pt2_mp ci =
| _ -> assert false
in
second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
let mo_class = mo_class ci in
let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in
second_order_sum ci list_holes list_particles
i_o1_alfa i_o1_alfa w_alfa
let variance ci =
@ -690,6 +702,14 @@ let variance ci =
let w_alfa _ _ = 1. in
second_order_sum ci i_o1_alfa i_o1_alfa w_alfa
let mo_class = mo_class ci in
let list_holes = List.concat
[ MOClass.inactive_mos mo_class ; MOClass.active_mos mo_class ]
and list_particles = List.concat
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
in
second_order_sum ci list_holes list_particles
i_o1_alfa i_o1_alfa w_alfa

3
CI/DeterminantSpace.ml
View File

@ -245,6 +245,7 @@ let spin_of_mo_basis mo_basis f =
let n_det_alfa = Array.length det_alfa in
let ndet = n_det_alfa * n_det_beta in
if Parallel.master then
Format.printf "Number of determinants : %d %d %d\n%!"
n_det_alfa n_det_beta ndet;
Spin (det_alfa, det_beta)
@ -270,6 +271,7 @@ let arbitrary_of_mo_basis mo_basis f =
let n_det_alfa = Array.length det_alfa in
let ndet = n_det_alfa * n_det_beta in
if Parallel.master then
Format.printf "Number of determinants : %d %d %d\n%!"
n_det_alfa n_det_beta ndet;
@ -279,6 +281,7 @@ let arbitrary_of_mo_basis mo_basis f =
let index_start = Array.init (n_det_alfa+1) (fun i -> i*n_det_beta) in
let ndet = (index_start.(n_det_alfa)) in
if Parallel.master then
Format.printf "Number of determinants : %d %d %d\n%!"
n_det_alfa n_det_beta ndet;
Arbitrary {

2
MOBasis/MOClass.ml
View File

@ -64,7 +64,7 @@ let deleted_mos t =
|> Util.list_some
let virtual_mos t =
let auxiliary_mos t =
List.map (fun x ->
match x with
| Auxiliary i -> Some i

3
MOBasis/MOClass.mli
View File

@ -42,6 +42,9 @@ val inactive_mos : t -> int list
val deleted_mos : t -> int list
(** Returns a list containing the indices of the deleted MOs. *)
val auxiliary_mos : t -> int list
(** Returns a list containing the indices of the auxiliary MOs. *)
val mo_class_array : t -> mo_class array
(** Returns an array [a] such that [a.(i)] returns the class of MO [i].
As the MO indices start from [1], the array has an extra zero entry

10
Utils/Util.ml
View File

@ -239,6 +239,16 @@ let stream_to_list stream =
in aux []
let stream_fold f init stream =
let rec aux accu =
try
let element = Stream.next stream in
let new_accu = f accu element in
aux new_accu
with Stream.Failure -> accu
in
aux init
(** {2 Linear algebra} *)

4
Utils/Util.mli
View File

@ -104,6 +104,10 @@ val stream_range : int -> int -> int Stream.t
val stream_to_list : 'a Stream.t -> 'a list
(** Read a stream and put items in a list. *)
val stream_fold : ('a -> 'b -> 'a) -> 'a -> 'b Stream.t -> 'a
(** Apply a fold to the elements of the stream. *)
(** {2 Linear algebra } *)
val normalize : Vec.t -> Vec.t