LCPQ/QCaml
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Accelerated direct FCI

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This commit is contained in:
Anthony Scemama 2019-04-03 22:17:20 +02:00
parent 43ee562711
commit 5e399dac44
6 changed files with 83 additions and 32 deletions
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62
CI/CI.ml
View File

@ -349,21 +349,34 @@ let create_matrix_spin_computed f det_space =
| _ -> assert false
in
let n_beta = Array.length b in
let n_alfa = Array.length a in
let h i_alfa =
let deg_a = Spindeterminant.degree i_alfa in
fun j_alfa ->
match deg_a j_alfa with
| 0 | 1 | 2 ->
(fun i_beta ->
let deg_b = Spindeterminant.degree i_beta in
let ki = Determinant.of_spindeterminants i_alfa i_beta in
fun j_beta ->
match deg_b j_beta with
| 0 | 1 | 2 -> (
let kj = Determinant.of_spindeterminants j_alfa j_beta in
f ki kj)
| _ -> 0.
let h i_alfa j_alfa =
match Spindeterminant.degree a.(i_alfa) a.(j_alfa) with
| 2 ->
let ai, aj = a.(i_alfa), a.(j_alfa) in
(fun i_beta j_beta ->
if i_beta <> j_beta then 0. else
let ki = Determinant.of_spindeterminants ai b.(i_beta) in
let kj = Determinant.of_spindeterminants aj b.(j_beta) in
f ki kj
)
| 1 ->
let ai, aj = a.(i_alfa), a.(j_alfa) in
(fun i_beta j_beta ->
match Spindeterminant.degree b.(i_beta) b.(j_beta) with
| 0 | 1 ->
let ki = Determinant.of_spindeterminants ai b.(i_beta) in
let kj = Determinant.of_spindeterminants aj b.(j_beta) in
f ki kj
| _ -> 0.
)
| 0 ->
let ai, aj = a.(i_alfa), a.(j_alfa) in
(fun i_beta j_beta ->
let ki = Determinant.of_spindeterminants ai b.(i_beta) in
let kj = Determinant.of_spindeterminants aj b.(j_beta) in
f ki kj
)
| _ -> (fun _ _ -> 0.)
in
@ -379,25 +392,30 @@ let create_matrix_spin_computed f det_space =
let i_a = (i-1)/n_beta in
let i_alfa = i_a + 1 in
let h1 =
h a.(i_alfa-1)
h (i_alfa-1)
in
let i_beta = i - i_a*n_beta in
let bi = b.(i_beta-1) in
let bi = (i_beta-1) in
let h123_prev = ref (fun _ -> 0.) in
let j_a = ref (-n_alfa) in
let j_alfa_prev = ref (-10) in
result := fun j ->
let j_a = (j-1)/n_beta in
let j_alfa = j_a + 1 in
let j0 = !j_a * n_beta in
if j > j0 + n_beta
|| j < j0
then
j_a := (j-1)/n_beta;
let j_alfa = !j_a + 1 in
let h123 =
if j_alfa <> !j_alfa_prev then
begin
j_alfa_prev := j_alfa ;
h123_prev := (h1 a.(j_alfa-1) bi)
h123_prev := (h1 (j_alfa-1) bi)
end;
!h123_prev
in
let j_beta = j - j_a*n_beta in
h123 b.(j_beta-1)
let j_beta = j - !j_a*n_beta in
h123 (j_beta-1)
end;
!result
in
@ -490,7 +508,7 @@ let make ?(n_states=1) ?(algo=`Direct) det_space =
in
let matrix_prod psi =
let result =
Matrix.parallel_mm ~transa:`T ~transb:`T psi m_H
Matrix.parallel_mm ~transa:`T ~transb:`N psi m_H
|> Matrix.transpose
in
Parallel.broadcast (lazy result)

5
CI/Spindeterminant.ml
View File

@ -77,9 +77,8 @@ let double_excitation h' p' h p =
double_excitation_reference h' p' h p
let degree t =
let bt = bitstring t in
fun t' -> Bitstring.hamdist bt (bitstring t') / 2
let degree t t' =
Bitstring.hamdist (bitstring t) (bitstring t') / 2
let holes_of t t' =
Bitstring.logand (bitstring t) (Bitstring.logxor (bitstring t) (bitstring t'))

2
Makefile.include
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@ -3,7 +3,7 @@
INCLUDE_DIRS=Parallel,Nuclei,Utils,Basis,SCF,MOBasis,CI,F12,Perturbation
LIBS=
PKGS=
OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags) $(mpi)
OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamllflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags) $(mpi)
MLLFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mll) $(wildcard *.mll)) Utils/math_functions.c
MLYFILES=$(filter-out $(wildcard _build/*), $(wildcard */*.mly) $(wildcard *.mly))

3
Utils/Bitstring.ml
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@ -30,8 +30,7 @@ module One = struct
let hamdist a b =
a lxor b
|> Int64.of_int
|> Util.popcnt
|> popcount
let pp ppf s =

42
Utils/Matrix.ml
View File

@ -331,16 +331,50 @@ let rec mm ?(transa=`N) ?(transb=`N) ?(threshold=epsilon) a b =
Computed {m=m' ; n=n ; f=g}
in
let mmccde transa transb a b =
let m', n', f' =
if transa = `T then
match transpose (Computed a) with
| Computed {m ; n ; f} -> m, n, f
| _ -> assert false
else
let {m ; n ; f} = a in
m, n, f
in
let m, n =
match transb with
| `N -> Mat.dim1 b , Mat.dim2 b
| `T -> Mat.dim2 b , Mat.dim1 b
in
if n' <> m then
invalid_arg "Inconsistent dimensions";
let matrix =
Array.init n (fun j ->
let bj =
if transb = `T then
(Mat.copy_row b (j+1))
else
(Mat.to_col_vecs b).(j)
in
let accu = Vec.make0 m' in
Vec.iteri (fun k a ->
if a <> 0. then
Vec.iteri (fun i vi -> accu.{i} <- vi +. (f' i k) *. a) accu
) bj;
accu
)
|> Mat.of_col_vecs
in
Dense matrix
in
match a, b with
| (Dense a), (Dense b) -> Dense (gemm ~transa ~transb a b)
| (Sparse a), (Dense b) -> spmm transa transb a b
| (Dense a), (Sparse b) -> mmsp transa transb a b
| (Sparse a), (Sparse b) -> mmspmm transa transb a b
| (Computed a), (Computed b) -> mmcc transa transb a b
| (Computed a), (Dense _) ->
let b = { m = dim1 b ; n = dim2 b ; f = get b } in
mmcc transa transb a b
|> dense_of_computed
| (Computed a), (Dense b) -> mmccde transa transb a b
| (Computed a), (Sparse _) ->
let b = { m = dim1 b ; n = dim2 b ; f = get b } in
mmcc transa transb a b

1
Utils/math_functions.c
View File

@ -37,6 +37,7 @@ CAMLprim double gamma_float(double x)
}
#include <stdio.h>
CAMLprim int32_t popcnt(int64_t i)
{
return __builtin_popcountll (i);