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QCaml
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Accelerated SCF

This commit is contained in:
Anthony Scemama 2018-07-04 18:42:26 +02:00
parent 26bcd62db4
commit 871cb2b6d8
2 changed files with 69 additions and 30 deletions
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94
SCF/Fock.ml
View File

@ -29,31 +29,8 @@ let make ~density ao_basis =
and m_J = Array.make_matrix nBas nBas 0.
and m_K = Array.make_matrix nBas nBas 0.
in
(*
let permutations i j k l =
[ [ i ; j ; k ; l ] ;
[ k ; j ; i ; l ] ;
[ i ; l ; k ; j ] ;
[ k ; l ; i ; j ] ;
[ j ; i ; l ; k ] ;
[ j ; k ; l ; i ] ;
[ l ; i ; j ; k ] ;
[ l ; k ; j ; i ]
]
in
ERI.to_stream m_G
|> Stream.iter (fun { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } ->
permutations i_r1 j_r2 k_r1 l_r2
|> List.iter ( fun ijkl ->
match ijkl with
| mu :: lambda :: nu :: sigma :: [] ->
let p = m_P.{lambda,sigma} in
if abs_float p > epsilon then
let m_Jnu = m_J.(nu-1) in
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. p *. value
| _ -> assert false
));
*)
(*
for sigma = 1 to nBas do
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
@ -96,6 +73,73 @@ let make ~density ao_basis =
m_K.(mu-1).(nu-1) <- m_Knu.(mu-1);
done
done;
*)
for sigma = 1 to nBas do
let m_Ksigma = m_K.(sigma-1) in
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
for lambda = 1 to nBas do
let pJ = m_P.{lambda,sigma}
and pK = 0.5 *. m_P.{lambda,nu}
in
match (abs_float pJ > epsilon , abs_float pK > epsilon, nu < sigma) with
| (false, false, _) -> ()
| (true , true , true) ->
begin
for mu = 1 to nu do
let integral =
ERI.get_phys m_G mu lambda nu sigma
in
if (integral <> 0.) then begin
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
end
done;
for mu = nu+1 to sigma do
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *.
ERI.get_phys m_G mu lambda nu sigma
done
end
| (true , true , false) ->
begin
for mu = 1 to sigma do
let integral =
ERI.get_phys m_G mu lambda nu sigma
in
if (integral <> 0.) then begin
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *. integral;
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *. integral
end
done;
for mu = sigma+1 to nu do
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *.
ERI.get_phys m_G mu lambda nu sigma
done
end
| (false, true , _) ->
for mu = 1 to sigma do
m_Ksigma.(mu-1) <- m_Ksigma.(mu-1) -. pK *.
ERI.get_phys m_G mu lambda nu sigma
done
| (true , false, _) ->
for mu = 1 to nu do
m_Jnu.(mu-1) <- m_Jnu.(mu-1) +. pJ *.
ERI.get_phys m_G mu lambda nu sigma
done
done
done;
for mu = 1 to sigma-1 do
m_K.(mu-1).(sigma-1) <- m_Ksigma.(mu-1);
done
done;
for nu = 1 to nBas do
let m_Jnu = m_J.(nu-1) in
for mu = 1 to nu-1 do
m_J.(mu-1).(nu-1) <- m_Jnu.(mu-1)
done
done;
let m_J = Mat.of_array m_J
and m_K = Mat.of_array m_K
in

5
Utils/FourIdxStorage.ml
View File

@ -173,11 +173,6 @@ let to_stream d =
and k = ref 1
and l = ref 1
in
let f i k =
let p, r =
if i <= k then i, k else k, i
in p+ (r*r-r)/2
in
let rec f_dense _ =
i := !i+1;
if !i > !k then begin