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MPI improved and 3-electron F12 optimized

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This commit is contained in:
Anthony Scemama 2020-02-05 17:41:57 +01:00
parent 13fcc8e6fa
commit 6e6ef8df2d
4 changed files with 224 additions and 234 deletions
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437
MOBasis/HF12.ml
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@ -259,10 +259,10 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let two_e_ints = MOBasis.two_e_ints aux_basis in let two_e_ints = MOBasis.two_e_ints aux_basis in
let h2 i j k l (s:Spin.t) (s':Spin.t) = let h2 i j k l (s:Spin.t) (s':Spin.t) =
if s' <> s then if s' <> s then
ERI.get_phys two_e_ints i j k l ERI.get_phys two_e_ints i j k l
else else
(ERI.get_phys two_e_ints i j k l) -. (ERI.get_phys two_e_ints i j k l) -.
(ERI.get_phys two_e_ints i j l k) (ERI.get_phys two_e_ints i j l k)
in in
h2 h2
in in
@ -271,12 +271,12 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let f12_ints = MOBasis.f12_ints aux_basis in let f12_ints = MOBasis.f12_ints aux_basis in
let f2 i j k l (s:Spin.t) (s':Spin.t) = let f2 i j k l (s:Spin.t) (s':Spin.t) =
if s' <> s then if s' <> s then
0.375 *. F12.get_phys f12_ints i j k l +. 0.375 *. F12.get_phys f12_ints i j k l +.
0.125 *. F12.get_phys f12_ints i j l k 0.125 *. F12.get_phys f12_ints i j l k
else else
0.25 *. ( 0.25 *. (
(F12.get_phys f12_ints i j k l) -. (F12.get_phys f12_ints i j k l) -.
(F12.get_phys f12_ints i j l k) ) (F12.get_phys f12_ints i j l k) )
in in
f2 f2
in in
@ -289,55 +289,55 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n" ; if Parallel.master then Printf.printf "Computing m_0111_1H_1F\n" ;
let m_0111_1H_1F = let m_0111_1H_1F =
Vec.init mo_num (fun i -> Vec.init mo_num (fun i ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_one a i Spin.Alfa *. f_one a i Spin.Alfa )) h_one a i Spin.Alfa *. f_one a i Spin.Alfa ))
in in
if Parallel.master then Printf.printf "Computing m_0111_1H_2Fa\n" ; if Parallel.master then Printf.printf "Computing m_0111_1H_2Fa\n" ;
let m_0111_1H_2Fa, m_0111_2Ha_2Fa = let m_0111_1H_2Fa, m_0111_2Ha_2Fa =
let m_0122_Haa = let m_0122_Haa =
array_3_init mo_num mo_num mo_num (fun i j k -> array_3_init mo_num mo_num mo_num (fun i j k ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_two a k i j Spin.Alfa Spin.Alfa *. f_two a k i j Spin.Alfa Spin.Alfa h_two a k i j Spin.Alfa Spin.Alfa *. f_two a k i j Spin.Alfa Spin.Alfa
) ) ) )
in in
let m_0111_1H_2Fa = let m_0111_1H_2Fa =
Mat.init_cols mo_num mo_num (fun i j -> Mat.init_cols mo_num mo_num (fun i j ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_one a i Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Alfa +. h_one a i Spin.Alfa *. f_two a j i j Spin.Alfa Spin.Alfa +.
h_two a j i j Spin.Alfa Spin.Alfa *. f_one a i Spin.Alfa h_two a j i j Spin.Alfa Spin.Alfa *. f_one a i Spin.Alfa
) +. ) +.
if i < j then 0. else if i < j then 0. else
begin begin
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
sum mos_cabs (fun b -> if b >= a then 0. else sum mos_cabs (fun b -> if b >= a then 0. else
h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b i j Spin.Alfa Spin.Alfa h_two i j a b Spin.Alfa Spin.Alfa *. f_two a b i j Spin.Alfa Spin.Alfa
) )
) +. ) +.
sum mos_in (fun k -> m_0122_Haa.{i,j,k}) sum mos_in (fun k -> m_0122_Haa.{i,j,k})
end end
) )
in in
let m_0111_2Ha_2Fa = let m_0111_2Ha_2Fa =
array_3_init mo_num mo_num mo_num (fun i j k -> array_3_init mo_num mo_num mo_num (fun i j k ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_two a j i j Spin.Alfa Spin.Alfa *. h_two a j i j Spin.Alfa Spin.Alfa *.
f_two a k i k Spin.Alfa Spin.Alfa f_two a k i k Spin.Alfa Spin.Alfa
) -. if i < j then 0. else m_0122_Haa.{i,j,k} ) -. if i < j then 0. else m_0122_Haa.{i,j,k}
) )
in m_0111_1H_2Fa, m_0111_2Ha_2Fa in m_0111_1H_2Fa, m_0111_2Ha_2Fa
in in
if Parallel.master then Printf.printf "Computing m_0111_1H_2Fb\n" ; if Parallel.master then Printf.printf "Computing m_0111_1H_2Fb\n" ;
let m_0111_1H_2Fb, m_0111_2Hb_2Fb = let m_0111_1H_2Fb, m_0111_2Hb_2Fb =
let m_0122_Hab = let m_0122_Hab =
array_3_init mo_num mo_num mo_num (fun i j k -> array_3_init mo_num mo_num mo_num (fun i j k ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_two a k i j Spin.Alfa Spin.Beta *. f_two a k i j Spin.Alfa Spin.Beta h_two a k i j Spin.Alfa Spin.Beta *. f_two a k i j Spin.Alfa Spin.Beta
) ) ) )
in in
let m_0111_1H_2Fb = let m_0111_1H_2Fb =
@ -374,8 +374,8 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let m_0111_2Ha_2Fb = let m_0111_2Ha_2Fb =
array_3_init mo_num mo_num mo_num (fun i j k -> array_3_init mo_num mo_num mo_num (fun i j k ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_two a j i j Spin.Alfa Spin.Alfa *. h_two a j i j Spin.Alfa Spin.Alfa *.
f_two a k i k Spin.Alfa Spin.Beta f_two a k i k Spin.Alfa Spin.Beta
) )
) )
in in
@ -387,57 +387,57 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
(* Alpha *) (* Alpha *)
let a = let a =
sum mos_i (fun i -> m_0111_1H_1F.{i}) sum mos_i (fun i -> m_0111_1H_1F.{i})
in in
let b = let b =
if same then a else if same then a else
sum mos_i' (fun i -> m_0111_1H_1F.{i}) sum mos_i' (fun i -> m_0111_1H_1F.{i})
in in
let aa = let aa =
sum mos_i (fun j -> sum mos_i (fun j ->
sum mos_i (fun i -> m_0111_1H_2Fa.{i,j} )) sum mos_i (fun i -> m_0111_1H_2Fa.{i,j} ))
in in
let bb = let bb =
if same then aa else if same then aa else
sum mos_i' (fun j -> sum mos_i' (fun j ->
sum mos_i' (fun i -> m_0111_1H_2Fa.{i,j} )) sum mos_i' (fun i -> m_0111_1H_2Fa.{i,j} ))
in in
let ab = let ab =
sum mos_i' (fun j -> sum mos_i' (fun j ->
sum mos_i (fun i -> m_0111_1H_2Fb.{i,j} )) sum mos_i (fun i -> m_0111_1H_2Fb.{i,j} ))
in in
let aaa = let aaa =
sum mos_i (fun k -> sum mos_i (fun k ->
sum mos_i (fun j -> sum mos_i (fun j ->
sum mos_i (fun i -> m_0111_2Ha_2Fa.{i,j,k} ))) sum mos_i (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
in in
let bbb = let bbb =
if same then aaa else if same then aaa else
sum mos_i' (fun k -> sum mos_i' (fun k ->
sum mos_i' (fun j -> sum mos_i' (fun j ->
sum mos_i' (fun i -> m_0111_2Ha_2Fa.{i,j,k} ))) sum mos_i' (fun i -> m_0111_2Ha_2Fa.{i,j,k} )))
in in
let baa = let baa =
sum mos_i' (fun k -> sum mos_i' (fun k ->
sum mos_i (fun j -> sum mos_i (fun j ->
sum mos_i (fun i -> sum mos_i (fun i ->
m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{i,j,k} m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{i,j,k}
))) )))
in in
let bba = let bba =
sum mos_i (fun k -> sum mos_i (fun k ->
sum mos_i' (fun j -> sum mos_i' (fun j ->
sum mos_i' (fun i -> sum mos_i' (fun i ->
m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{j,i,k} m_0111_2Ha_2Fb.{i,j,k} +. m_0111_2Hb_2Fb.{j,i,k}
))) )))
in in
a +. b +. aa +. bb +. ab +. aaa +. baa +. bba +. bbb a +. b +. aa +. bb +. ab +. aaa +. baa +. bba +. bbb
@ -446,7 +446,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
if Parallel.master then Printf.printf "Computing m_1111_1H_1F\n" ; if Parallel.master then Printf.printf "Computing m_1111_1H_1F\n" ;
let m_1111_1H_1F = let m_1111_1H_1F =
Mat.init_cols mo_num mo_num (fun i k -> Mat.init_cols mo_num mo_num (fun i k ->
sum mos_cabs (fun a -> h_one a i Spin.Alfa *. f_one a k Spin.Alfa )) sum mos_cabs (fun a -> h_one a i Spin.Alfa *. f_one a k Spin.Alfa ))
in in
if Parallel.master then Printf.printf "Computing m_1111_2Ha_2Fa\n" ; if Parallel.master then Printf.printf "Computing m_1111_2Ha_2Fa\n" ;
@ -586,7 +586,7 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
array_4_init mo_num mo_num mo_num mo_num (fun l j i k -> array_4_init mo_num mo_num mo_num mo_num (fun l j i k ->
sum mos_cabs (fun a -> sum mos_cabs (fun a ->
h_two a l i j Spin.Alfa Spin.Beta *. h_two a l i j Spin.Alfa Spin.Beta *.
f_two a l k j Spin.Alfa Spin.Beta f_two a l k j Spin.Alfa Spin.Beta
) )
) )
in in
@ -632,77 +632,77 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let f_1 ki kj = let f_1 ki kj =
let i, k, s, phase = let i, k, s, phase =
match Excitation.of_det ki kj with match Excitation.of_det ki kj with
| Excitation.(Single (phase, { hole ; particle ; spin })) -> | Excitation.(Single (phase, { hole ; particle ; spin })) ->
hole, particle, spin, phase hole, particle, spin, phase
| _ -> assert false | _ -> assert false
in in
let mos_novirt, mos_novirt' = let mos_novirt, mos_novirt' =
let alfa = let alfa =
let i = Spindeterminant.bitstring @@ Determinant.alfa ki in let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
let j = Spindeterminant.bitstring @@ Determinant.alfa kj in let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
Bitstring.to_list (Bitstring.logor i j) Bitstring.to_list (Bitstring.logor i j)
in in
let beta = let beta =
let i = Spindeterminant.bitstring @@ Determinant.beta ki in let i = Spindeterminant.bitstring @@ Determinant.beta ki in
let j = Spindeterminant.bitstring @@ Determinant.beta kj in let j = Spindeterminant.bitstring @@ Determinant.beta kj in
Bitstring.to_list (Bitstring.logor i j) Bitstring.to_list (Bitstring.logor i j)
in in
match s with match s with
| Spin.Alfa -> alfa, beta | Spin.Alfa -> alfa, beta
| Spin.Beta -> beta, alfa | Spin.Beta -> beta, alfa
in in
let mos_ij, mos_ij' = let mos_ij, mos_ij' =
let alfa = let alfa =
let i = Spindeterminant.bitstring @@ Determinant.alfa ki in let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
let j = Spindeterminant.bitstring @@ Determinant.alfa kj in let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
Bitstring.to_list (Bitstring.logand i j) Bitstring.to_list (Bitstring.logand i j)
in in
let beta = let beta =
let i = Spindeterminant.bitstring @@ Determinant.beta ki in let i = Spindeterminant.bitstring @@ Determinant.beta ki in
let j = Spindeterminant.bitstring @@ Determinant.beta kj in let j = Spindeterminant.bitstring @@ Determinant.beta kj in
Bitstring.to_list (Bitstring.logand i j) Bitstring.to_list (Bitstring.logand i j)
in in
match s with match s with
| Spin.Alfa -> alfa, beta | Spin.Alfa -> alfa, beta
| Spin.Beta -> beta, alfa | Spin.Beta -> beta, alfa
in in
let mos_i, mos_i' = let mos_i, mos_i' =
match s with match s with
| Spin.Alfa -> mos_a ki, mos_b ki | Spin.Alfa -> mos_a ki, mos_b ki
| Spin.Beta -> mos_b ki, mos_a ki | Spin.Beta -> mos_b ki, mos_a ki
in in
let mos_j, mos_j' = let mos_j, mos_j' =
match s with match s with
| Spin.Alfa -> mos_a kj, mos_b kj | Spin.Alfa -> mos_a kj, mos_b kj
| Spin.Beta -> mos_b kj, mos_a kj | Spin.Beta -> mos_b kj, mos_a kj
in in
let result = let result =
m_1111_1H_1F.{i,k} +. m_1111_1H_1F.{i,k} +.
sum mos_ij (fun j -> sum mos_ij (fun j ->
m_1111_1H_2Fa.{j,i,k} m_1111_1H_2Fa.{j,i,k}
+. sum mos_i (fun l -> m_1111_2Ha_2Fa.{l,j,i,k}) +. sum mos_i (fun l -> m_1111_2Ha_2Fa.{l,j,i,k})
+. sum mos_i' (fun l -> m_1111_2Ha_2Fb.{l,j,i,k}) +. sum mos_i' (fun l -> m_1111_2Ha_2Fb.{l,j,i,k})
+. sum mos_j (fun l -> m_1121_2Ha_2Fa.{l,j,i,k}) +. sum mos_j (fun l -> m_1121_2Ha_2Fa.{l,j,i,k})
+. sum mos_j' (fun l -> m_1121_2Ha_2Fb.{l,j,i,k}) +. sum mos_j' (fun l -> m_1121_2Ha_2Fb.{l,j,i,k})
-. sum mos_novirt (fun l -> m_1122_va.{l,j,i,k}) -. sum mos_novirt (fun l -> m_1122_va.{l,j,i,k})
-. sum mos_ij (fun l -> m_1122_oa.{l,j,i,k} ) -. sum mos_ij (fun l -> m_1122_oa.{l,j,i,k} )
) +. ) +.
sum mos_ij' (fun j -> sum mos_ij' (fun j ->
m_1111_1H_2Fb.{j,i,k} m_1111_1H_2Fb.{j,i,k}
+. sum mos_i (fun l -> m_1111_2Hb_2Fa.{l,j,i,k}) +. sum mos_i (fun l -> m_1111_2Hb_2Fa.{l,j,i,k})
+. sum mos_i' (fun l -> m_1111_2Hb_2Fb.{l,j,i,k}) +. sum mos_i' (fun l -> m_1111_2Hb_2Fb.{l,j,i,k})
+. sum mos_j (fun l -> m_1121_2Hb_2Fb.{l,j,i,k}) +. sum mos_j (fun l -> m_1121_2Hb_2Fb.{l,j,i,k})
+. sum mos_j' (fun l -> m_1121_2Hb_2Fa.{l,j,i,k}) +. sum mos_j' (fun l -> m_1121_2Hb_2Fa.{l,j,i,k})
-. sum mos_novirt (fun l -> m_1122_v2.{l,j,i,k}) -. sum mos_novirt (fun l -> m_1122_v2.{l,j,i,k})
-. sum mos_novirt' (fun l -> m_1122_v3.{l,j,i,k}) -. sum mos_novirt' (fun l -> m_1122_v3.{l,j,i,k})
-. sum mos_ij (fun l -> m_1122_o.{l,j,i,k}) -. sum mos_ij (fun l -> m_1122_o.{l,j,i,k})
) )
in in
match phase with match phase with
| Phase.Pos -> result | Phase.Pos -> result
@ -884,75 +884,75 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let f_2 ki kj = let f_2 ki kj =
let i, j, k, l, s, s', phase = let i, j, k, l, s, s', phase =
match Excitation.of_det ki kj with match Excitation.of_det ki kj with
| Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) -> | Excitation.(Double (phase, { hole ; particle ; spin }, {hole=hole' ; particle=particle' ; spin=spin' })) ->
hole, hole', particle, particle', spin, spin', phase hole, hole', particle, particle', spin, spin', phase
| _ -> assert false | _ -> assert false
in in
let mos_i, mos_i' = let mos_i, mos_i' =
match s with match s with
| Spin.Alfa -> mos_a ki, mos_b ki | Spin.Alfa -> mos_a ki, mos_b ki
| Spin.Beta -> mos_b ki, mos_a ki | Spin.Beta -> mos_b ki, mos_a ki
in in
let mos_j, mos_j' = let mos_j, mos_j' =
match s with match s with
| Spin.Alfa -> mos_a kj, mos_b kj | Spin.Alfa -> mos_a kj, mos_b kj
| Spin.Beta -> mos_b kj, mos_a kj | Spin.Beta -> mos_b kj, mos_a kj
in in
let mos_ij, mos_ij' = let mos_ij, mos_ij' =
let alfa = let alfa =
let i = Spindeterminant.bitstring @@ Determinant.alfa ki in let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
let j = Spindeterminant.bitstring @@ Determinant.alfa kj in let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
Bitstring.to_list (Bitstring.logand i j) Bitstring.to_list (Bitstring.logand i j)
in in
let beta = let beta =
let i = Spindeterminant.bitstring @@ Determinant.beta ki in let i = Spindeterminant.bitstring @@ Determinant.beta ki in
let j = Spindeterminant.bitstring @@ Determinant.beta kj in let j = Spindeterminant.bitstring @@ Determinant.beta kj in
Bitstring.to_list (Bitstring.logand i j) Bitstring.to_list (Bitstring.logand i j)
in in
match s with match s with
| Spin.Alfa -> alfa, beta | Spin.Alfa -> alfa, beta
| Spin.Beta -> beta, alfa | Spin.Beta -> beta, alfa
in in
let mos_novirt, mos_novirt' = let mos_novirt, mos_novirt' =
let alfa = let alfa =
let i = Spindeterminant.bitstring @@ Determinant.alfa ki in let i = Spindeterminant.bitstring @@ Determinant.alfa ki in
let j = Spindeterminant.bitstring @@ Determinant.alfa kj in let j = Spindeterminant.bitstring @@ Determinant.alfa kj in
Bitstring.to_list (Bitstring.logor i j) Bitstring.to_list (Bitstring.logor i j)
in in
let beta = let beta =
let i = Spindeterminant.bitstring @@ Determinant.beta ki in let i = Spindeterminant.bitstring @@ Determinant.beta ki in
let j = Spindeterminant.bitstring @@ Determinant.beta kj in let j = Spindeterminant.bitstring @@ Determinant.beta kj in
Bitstring.to_list (Bitstring.logor i j) Bitstring.to_list (Bitstring.logor i j)
in in
match s with match s with
| Spin.Alfa -> alfa, beta | Spin.Alfa -> alfa, beta
| Spin.Beta -> beta, alfa | Spin.Beta -> beta, alfa
in in
let result = let result =
if s = s' then if s = s' then
m_2112_1H_2Fa.{i,j,k,l} +. m_2112_1H_2Fa.{i,j,k,l} +.
sum mos_i (fun n -> m_2112_2Ha_2Fa.{n,i,j,k,l} ) +. sum mos_i (fun n -> m_2112_2Ha_2Fa.{n,i,j,k,l} ) +.
sum mos_i' (fun n -> m_2112_2Hb_2Fa.{n,i,j,k,l} ) +. sum mos_i' (fun n -> m_2112_2Hb_2Fa.{n,i,j,k,l} ) +.
sum mos_j (fun n -> m_2121_2Ha_2Fa.{n,i,j,k,l} ) +. sum mos_j (fun n -> m_2121_2Ha_2Fa.{n,i,j,k,l} ) +.
sum mos_j' (fun n -> m_2121_2Ha_2Fb.{n,i,j,k,l} ) +. sum mos_j' (fun n -> m_2121_2Ha_2Fb.{n,i,j,k,l} ) +.
sum mos_ij (fun n -> m_2122_2Ha_2Fa_ij.{n,i,j,k,l} ) +. sum mos_ij (fun n -> m_2122_2Ha_2Fa_ij.{n,i,j,k,l} ) +.
sum mos_ij' (fun n -> m_2122_2Ha_2Fa_ij2.{n,i,j,k,l} ) +. sum mos_ij' (fun n -> m_2122_2Ha_2Fa_ij2.{n,i,j,k,l} ) +.
sum mos_novirt (fun n -> m_2122_2Ha_2Fa_nv.{n,i,j,k,l} ) sum mos_novirt (fun n -> m_2122_2Ha_2Fa_nv.{n,i,j,k,l} )
else else
m_2112_1H_2Fb.{i,j,k,l} +. m_2112_1H_2Fb.{i,j,k,l} +.
sum mos_i (fun n -> m_2112_2Ha_2Fb.{n,i,j,k,l} ) +. sum mos_i (fun n -> m_2112_2Ha_2Fb.{n,i,j,k,l} ) +.
sum mos_i' (fun n -> m_2112_2Ha_2Fb.{n,j,i,l,k} ) +. sum mos_i' (fun n -> m_2112_2Ha_2Fb.{n,j,i,l,k} ) +.
sum mos_j (fun n -> m_2121_2Hb_2Fa.{n,i,j,k,l} ) +. sum mos_j (fun n -> m_2121_2Hb_2Fa.{n,i,j,k,l} ) +.
sum mos_j' (fun n -> m_2121_2Hb_2Fa.{n,j,i,l,k} ) +. sum mos_j' (fun n -> m_2121_2Hb_2Fa.{n,j,i,l,k} ) +.
sum mos_novirt'(fun n -> m_2122_2Hb_2Fb_nv.{n,i,j,k,l} ) +. sum mos_novirt'(fun n -> m_2122_2Hb_2Fb_nv.{n,i,j,k,l} ) +.
sum mos_novirt (fun n -> m_2122_2Hb_2Fb_nv2.{n,i,j,k,l} )+. sum mos_novirt (fun n -> m_2122_2Hb_2Fb_nv2.{n,i,j,k,l} )+.
sum mos_ij (fun n -> m_2122_2Hb_2Fb_ij.{n,i,j,k,l} ) +. sum mos_ij (fun n -> m_2122_2Hb_2Fb_ij.{n,i,j,k,l} ) +.
sum mos_ij' (fun n -> m_2122_2Hb_2Fb_ij2.{n,i,j,k,l} ) sum mos_ij' (fun n -> m_2122_2Hb_2Fb_ij2.{n,i,j,k,l} )
in in
match phase with match phase with
@ -963,56 +963,51 @@ let make ~frozen_core ~simulation ~mo_basis ~aux_basis_filename () =
let f_3 ki kj = let f_3 ki kj =
let i, j, m, k, l, n, s1, s2, s3, phase = let i, j, m, k, l, n, s1, s2, s3, phase =
match Excitation.of_det ki kj with match Excitation.of_det ki kj with
| Excitation.(Triple (phase, | Excitation.(Triple (phase,
{ hole=h1 ; particle=p1 ; spin=s1 }, { hole=h1 ; particle=p1 ; spin=s1 },
{ hole=h2 ; particle=p2 ; spin=s2 }, { hole=h2 ; particle=p2 ; spin=s2 },
{ hole=h3 ; particle=p3 ; spin=s3 }) ) -> { hole=h3 ; particle=p3 ; spin=s3 }) ) ->
h1, h2, h3, p1, p2, p3, s1, s2, s3, phase h1, h2, h3, p1, p2, p3, s1, s2, s3, phase
| _ -> assert false | _ -> assert false
in in
let result = let result =
let open Spin in let open Spin in
match s1, s2, s3 with match s1, s2, s3 with
| Alfa, Alfa, Alfa | Alfa, Alfa, Alfa
| Beta, Beta, Beta -> | Beta, Beta, Beta ->
sum mos_cabs (fun a -> sum mos_cabs (fun a -> h_two a k i j s1 s2 *. f_two a m n l s3 s3)
h_two i j a k s1 s2 *. f_two m a l n s3 s3 +. sum mos_cabs (fun a -> h_two a n i j s1 s2 *. f_two a m l k s2 s3)
+. h_two i j a n s1 s2 *. f_two m a k l s3 s2 -. sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m n k s3 s3)
+. h_two i m a l s1 s3 *. f_two j a k n s2 s3 +. sum mos_cabs (fun a -> h_two a l i m s1 s3 *. f_two a j n k s3 s2)
+. h_two j m a k s2 s3 *. f_two i a l n s1 s3 -. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
+. h_two j m a n s2 s3 *. f_two i a k l s1 s2 -. sum mos_cabs (fun a -> h_two a k i m s1 s3 *. f_two a j n l s3 s2)
-. h_two i j a l s1 s2 *. f_two m a k n s3 s3 +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
-. h_two i m a k s1 s3 *. f_two j a l n s2 s3 +. sum mos_cabs (fun a -> h_two a k j m s2 s3 *. f_two a i n l s3 s1)
-. h_two i m a n s1 s3 *. f_two j a k l s2 s2 -. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
-. h_two j m a l s2 s3 *. f_two i a k n s1 s3 ) | Alfa, Alfa, Beta
| Alfa, Alfa, Beta | Beta, Beta, Alfa ->
| Beta, Beta, Alfa -> sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m k n s1 s3)
sum mos_cabs (fun a -> -. sum mos_cabs (fun a -> h_two a k i j s1 s2 *. f_two a m l n s1 s3)
h_two i j a l s1 s2 *. f_two a m k n s1 s3 +. sum mos_cabs (fun a -> h_two a l m j s3 s2 *. f_two a i n k s3 s1)
+. h_two i m k a s1 s3 *. f_two j a l n s2 s3 -. sum mos_cabs (fun a -> h_two a k m j s3 s2 *. f_two a i n l s3 s1)
+. h_two j m a n s2 s3 *. f_two i a k l s1 s2 +. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
+. h_two j m l a s2 s3 *. f_two i a k n s1 s3 -. sum mos_cabs (fun a -> h_two a l m i s3 s1 *. f_two a j n k s3 s2)
-. h_two i j a k s1 s2 *. f_two a m l n s1 s3 +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
-. h_two i m a n s1 s3 *. f_two j a k l s2 s2 -. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j l k s2 s2)
-. h_two i m l a s1 s3 *. f_two j a k n s2 s3 | Alfa, Beta, Beta
-. h_two j m k a s2 s3 *. f_two i a l n s1 s3 | Beta, Alfa, Alfa ->
) sum mos_cabs (fun a -> h_two a l i j s1 s2 *. f_two a m k n s1 s3)
| Alfa, Beta, Beta -. sum mos_cabs (fun a -> h_two a n i j s1 s2 *. f_two a m k l s1 s2)
| Beta, Alfa, Alfa -> +. sum mos_cabs (fun a -> h_two a n i m s1 s3 *. f_two a j k l s1 s2)
sum mos_cabs (fun a -> +. sum mos_cabs (fun a -> h_two a n j m s2 s3 *. f_two a i l k s2 s1)
h_two i j a l s1 s2 *. f_two a m k n s1 s3 -. sum mos_cabs (fun a -> h_two a l i m s1 s3 *. f_two a j k n s1 s3)
+. h_two i m a n s1 s3 *. f_two a j k l s1 s2 -. sum mos_cabs (fun a -> h_two a l j m s2 s3 *. f_two a i n k s3 s1)
+. h_two i m k a s1 s3 *. f_two j a l n s2 s3 +. sum mos_cabs (fun a -> h_two a k m i s3 s1 *. f_two a j n l s3 s2)
+. h_two j m a n s2 s3 *. f_two i a k l s1 s2 -. sum mos_cabs (fun a -> h_two a k j i s2 s1 *. f_two a m n l s3 s2)
-. h_two i j a n s1 s2 *. f_two a m k l s1 s2 | Beta, Alfa, Beta
-. h_two i j k a s1 s2 *. f_two m a l n s2 s3 | Alfa, Beta, Alfa -> assert false
-. h_two i m a l s1 s3 *. f_two a j k n s1 s3
-. h_two j m a l s2 s3 *. f_two i a k n s1 s3
)
| Beta, Alfa, Beta
| Alfa, Beta, Alfa -> assert false (*TODO *)
in in
match phase with match phase with
| Phase.Pos -> result | Phase.Pos -> result

18
Parallel_mpi/Parallel.ml
View File

@ -127,14 +127,15 @@ module InterNode = struct
let rank = let rank =
if comm <> Mpi.comm_none then if Mpi.comm_is_null comm then 0 else
Mpi.comm_rank c Mpi.comm_rank comm
else 0
let master = rank = 0 let master = rank = 0
let broadcast_generic broadcast x = let broadcast_generic broadcast x =
if Mpi.comm_rank <> Mpi.comm_none then if Mpi.comm_is_null comm then
Lazy.force x
else
begin begin
let x = let x =
if master then Some (Lazy.force x) if master then Some (Lazy.force x)
@ -143,18 +144,13 @@ module InterNode = struct
match broadcast x 0 comm with match broadcast x 0 comm with
| Some x -> x | Some x -> x
| None -> assert false | None -> assert false
else end
Lazy.force x
let broadcast x = broadcast_generic Mpi.broadcast x let broadcast x = broadcast_generic Mpi.broadcast x
(* TODO : temporary single-node fix
let broadcast x = Lazy.force x
*)
let barrier () = let barrier () =
if comm <> Mpi.comm_none then if Mpi.comm_is_null comm then () else
Mpi.barrier comm Mpi.barrier comm
else ()
let _ = barrier () let _ = barrier ()

1
Parallel_mpi/SharedMemory.ml
View File

@ -2,7 +2,6 @@ let create ?(temp_dir="/dev/shm") data_type size_array =
let filename = let filename =
Parallel.Node.broadcast (lazy (Filename.temp_file ~temp_dir "4idx." ".tmp")) Parallel.Node.broadcast (lazy (Filename.temp_file ~temp_dir "4idx." ".tmp"))
in in
Printf.printf "File:%s\n%!" filename;
if Parallel.Node.master then if Parallel.Node.master then
begin begin

2
run_hartree_fock.ml
View File

@ -54,7 +54,7 @@ let () =
let guess = let guess =
match Command_line.get "guess" with match Command_line.get "guess" with
| None -> `Huckel | None -> `Hcore
| Some filename -> | Some filename ->
let s_guess = Simulation.of_filenames let s_guess = Simulation.of_filenames
~charge ~multiplicity ~nuclei:nuclei_file filename in ~charge ~multiplicity ~nuclei:nuclei_file filename in