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Share memory for f12 arrays

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This commit is contained in:
Anthony Scemama 2020-01-13 10:54:08 +01:00
parent a20ec08125
commit e493eb28cd
2 changed files with 32 additions and 74 deletions
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46
CI/F12CI.ml
View File

@ -58,52 +58,6 @@ let dressing_vector ~frozen_core hf12_integrals f12_amplitudes ci =
let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
let array_3_init d1 d2 d3 f =
let result =
Bigarray.(Array3.create Float64 fortran_layout) d1 d2 d3
in
for k=1 to d3 do
for j=1 to d2 do
for i=1 to d1 do
result.{i,j,k} <- f i j k
done
done
done;
result
let array_4_init d1 d2 d3 d4 f =
let result =
Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4 |]
in
for l=1 to d4 do
for k=1 to d3 do
for j=1 to d2 do
for i=1 to d1 do
result.{i,j,k,l} <- f i j k l
done
done
done
done;
result
let array_5_init d1 d2 d3 d4 d5 f =
let result =
Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4;d5 |]
in
for m=1 to d5 do
for l=1 to d4 do
for k=1 to d3 do
for j=1 to d2 do
for i=1 to d1 do
result.{i,j,k,l,m} <- f i j k l m
done
done
done
done
done;
result
let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename ?(state=1) () =

10
MOBasis/HF12.ml
View File

@ -21,8 +21,10 @@ let sum l f = List.fold_left (fun accu i -> accu +. f i) 0. l
let array_3_init d1 d2 d3 f =
let result =
Bigarray.(Array3.create Float64 fortran_layout) d1 d2 d3
SharedMemory.create Bigarray.Float64 [| d1 ; d2 ; d3 |]
|> Bigarray.array3_of_genarray
in
if Parallel.master then
for k=1 to d3 do
for j=1 to d2 do
for i=1 to d1 do
@ -34,8 +36,9 @@ let array_3_init d1 d2 d3 f =
let array_4_init d1 d2 d3 d4 f =
let result =
Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4 |]
SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4 |]
in
if Parallel.master then
for l=1 to d4 do
for k=1 to d3 do
for j=1 to d2 do
@ -49,8 +52,9 @@ let array_4_init d1 d2 d3 d4 f =
let array_5_init d1 d2 d3 d4 d5 f =
let result =
Bigarray.(Genarray.create Float64 fortran_layout) [| d1;d2;d3;d4;d5 |]
SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4;d5 |]
in
if Parallel.master then
for m=1 to d5 do
for l=1 to d4 do
for k=1 to d3 do