mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 12:23:31 +01:00
Fixed f12 integrals
This commit is contained in:
parent
494b0a2e3c
commit
0a6b8e30a4
342
Basis/F12.ml
342
Basis/F12.ml
@ -1,4 +1,342 @@
|
||||
(** Two-electron integrals over Slater geminals via a fit using Gaussian geminals.
|
||||
(** Two electron integral functor for operators that are separable among %{ $(x,y,z)$ %}.
|
||||
It is parameterized by the [zero_m] function.
|
||||
*)
|
||||
|
||||
include TwoElectronIntegralsSeparable
|
||||
open Constants
|
||||
let cutoff = integrals_cutoff
|
||||
|
||||
module Bs = Basis
|
||||
module Cs = ContractedShell
|
||||
module Csp = ContractedShellPair
|
||||
module Cspc = ContractedShellPairCouple
|
||||
module Fis = FourIdxStorage
|
||||
|
||||
|
||||
include FourIdxStorage
|
||||
|
||||
(** Exponent of the geminal *)
|
||||
let expo_s = 1.0
|
||||
|
||||
(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
|
||||
let coef_g =
|
||||
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
|
||||
|
||||
let expo_sg_inv =
|
||||
Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
|
||||
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
|
||||
|
||||
|
||||
|
||||
(*
|
||||
|
||||
Fit of 1/r:
|
||||
|
||||
let coef_g = [|
|
||||
841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
|
||||
3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
|
||||
0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
|
||||
0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
|
||||
0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
|
||||
|]
|
||||
|
||||
let expo_sg_inv =
|
||||
Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
|
||||
[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
|
||||
47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
|
||||
2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
|
||||
0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
|
||||
0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
|
||||
*)
|
||||
|
||||
|
||||
let class_of_contracted_shell_pair_couple shell_pair_couple =
|
||||
F12RR.contracted_class_shell_pair_couple
|
||||
expo_sg_inv coef_g shell_pair_couple
|
||||
|
||||
|
||||
|
||||
|
||||
module Zero_m = struct
|
||||
let name = "F12"
|
||||
end
|
||||
|
||||
|
||||
|
||||
let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
|
||||
List.map (fun pair ->
|
||||
match Cspc.make ~cutoff pair pair with
|
||||
| Some cspc ->
|
||||
let cls = class_of_contracted_shell_pair_couple cspc in
|
||||
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
|
||||
(* TODO \sum_k |coef_k * integral_k| *)
|
||||
| None -> (pair, -1.)
|
||||
) shell_pairs
|
||||
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|
||||
|> List.map fst
|
||||
|
||||
|
||||
(* TODO
|
||||
let filter_contracted_shell_pair_couples
|
||||
?(cutoff=integrals_cutoff) shell_pair_couples =
|
||||
List.map (fun pair ->
|
||||
let cls =
|
||||
class_of_contracted_shell_pairs pair pair
|
||||
in
|
||||
(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
|
||||
) shell_pairs
|
||||
|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
|
||||
|> List.map fst
|
||||
|
||||
*)
|
||||
|
||||
|
||||
let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
|
||||
let to_powers x =
|
||||
let open Zkey in
|
||||
match to_powers x with
|
||||
| Three x -> x
|
||||
| _ -> assert false
|
||||
in
|
||||
|
||||
let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
|
||||
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
|
||||
in
|
||||
|
||||
let s =
|
||||
Overlap.of_basis basis
|
||||
|> Overlap.matrix
|
||||
in
|
||||
let lambda_inv = 1. /. expo_s in
|
||||
Array.iteri (fun i_c powers_i ->
|
||||
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
|
||||
let xi = to_powers powers_i in
|
||||
Array.iteri (fun j_c powers_j ->
|
||||
let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
|
||||
let xj = to_powers powers_j in
|
||||
Array.iteri (fun k_c powers_k ->
|
||||
let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
|
||||
let xk = to_powers powers_k in
|
||||
Array.iteri (fun l_c powers_l ->
|
||||
let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
|
||||
let xl = to_powers powers_l in
|
||||
let key = Zkey.of_powers_twelve xi xj xk xl in
|
||||
let value = Zmap.find cls key in
|
||||
lambda_inv *. s.{i_c,j_c} *. s.{k_c,l_c} -. value
|
||||
|> set_chem data i_c j_c k_c l_c
|
||||
) (Cs.zkey_array (Csp.shell_b shell_q))
|
||||
) (Cs.zkey_array (Csp.shell_a shell_q))
|
||||
) (Cs.zkey_array (Csp.shell_b shell_p))
|
||||
) (Cs.zkey_array (Csp.shell_a shell_p))
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
let of_basis_serial basis =
|
||||
|
||||
let n = Bs.size basis
|
||||
and shell = Bs.contracted_shells basis
|
||||
in
|
||||
|
||||
let eri_array =
|
||||
Fis.create ~size:n `Dense
|
||||
(*
|
||||
Fis.create ~size:n `Sparse
|
||||
*)
|
||||
in
|
||||
|
||||
let t0 = Unix.gettimeofday () in
|
||||
|
||||
let shell_pairs =
|
||||
Csp.of_contracted_shell_array shell
|
||||
|> filter_contracted_shell_pairs ~cutoff
|
||||
in
|
||||
|
||||
Printf.printf "%d significant shell pairs computed in %f seconds\n"
|
||||
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
|
||||
|
||||
|
||||
let t0 = Unix.gettimeofday () in
|
||||
let ishell = ref 0 in
|
||||
|
||||
List.iter (fun shell_p ->
|
||||
let () =
|
||||
if (Cs.index (Csp.shell_a shell_p) > !ishell) then
|
||||
(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
|
||||
in
|
||||
|
||||
let sp =
|
||||
Csp.shell_pairs shell_p
|
||||
in
|
||||
|
||||
try
|
||||
List.iter (fun shell_q ->
|
||||
let () =
|
||||
if Cs.index (Csp.shell_a shell_q) >
|
||||
Cs.index (Csp.shell_a shell_p) then
|
||||
raise Exit
|
||||
in
|
||||
let sq = Csp.shell_pairs shell_q in
|
||||
let cspc =
|
||||
if Array.length sp < Array.length sq then
|
||||
Cspc.make ~cutoff shell_p shell_q
|
||||
else
|
||||
Cspc.make ~cutoff shell_q shell_p
|
||||
in
|
||||
|
||||
match cspc with
|
||||
| Some cspc ->
|
||||
let cls =
|
||||
class_of_contracted_shell_pair_couple cspc
|
||||
in
|
||||
store_class basis ~cutoff eri_array cspc cls
|
||||
| None -> ()
|
||||
) shell_pairs
|
||||
with Exit -> ()
|
||||
) shell_pairs ;
|
||||
Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
|
||||
eri_array
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
(* Parallel functions *)
|
||||
|
||||
|
||||
|
||||
let of_basis_parallel basis =
|
||||
|
||||
let n = Bs.size basis
|
||||
and shell = Bs.contracted_shells basis
|
||||
in
|
||||
|
||||
let store_class_parallel
|
||||
?(cutoff=integrals_cutoff) contracted_shell_pair_couple cls =
|
||||
let to_powers x =
|
||||
let open Zkey in
|
||||
match to_powers x with
|
||||
| Three x -> x
|
||||
| _ -> assert false
|
||||
in
|
||||
|
||||
let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
|
||||
and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
|
||||
in
|
||||
|
||||
let result = ref [] in
|
||||
Array.iteri (fun i_c powers_i ->
|
||||
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
|
||||
let xi = to_powers powers_i in
|
||||
Array.iteri (fun j_c powers_j ->
|
||||
let j_c = Cs.index (Csp.shell_b shell_p) + j_c + 1 in
|
||||
let xj = to_powers powers_j in
|
||||
Array.iteri (fun k_c powers_k ->
|
||||
let k_c = Cs.index (Csp.shell_a shell_q) + k_c + 1 in
|
||||
let xk = to_powers powers_k in
|
||||
Array.iteri (fun l_c powers_l ->
|
||||
let l_c = Cs.index (Csp.shell_b shell_q) + l_c + 1 in
|
||||
let xl = to_powers powers_l in
|
||||
let key = Zkey.of_powers_twelve xi xj xk xl in
|
||||
let value = Zmap.find cls key in
|
||||
result := (i_c, j_c, k_c, l_c, value) :: !result
|
||||
) (Cs.zkey_array (Csp.shell_b shell_q))
|
||||
) (Cs.zkey_array (Csp.shell_a shell_q))
|
||||
) (Cs.zkey_array (Csp.shell_b shell_p))
|
||||
) (Cs.zkey_array (Csp.shell_a shell_p));
|
||||
!result
|
||||
in
|
||||
|
||||
|
||||
|
||||
let t0 = Unix.gettimeofday () in
|
||||
|
||||
let shell_pairs =
|
||||
Csp.of_contracted_shell_array shell
|
||||
|> filter_contracted_shell_pairs ~cutoff
|
||||
in
|
||||
|
||||
if Parallel.master then
|
||||
Printf.printf "%d significant shell pairs computed in %f seconds\n"
|
||||
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
|
||||
|
||||
|
||||
let t0 = Unix.gettimeofday () in
|
||||
let ishell = ref max_int in
|
||||
|
||||
let input_stream = Stream.of_list (List.rev shell_pairs) in
|
||||
|
||||
let f shell_p =
|
||||
let () =
|
||||
if Parallel.rank < 2 && Cs.index (Csp.shell_a shell_p) < !ishell then
|
||||
(ishell := Cs.index (Csp.shell_a shell_p) ; print_int !ishell ; print_newline ())
|
||||
in
|
||||
|
||||
let sp =
|
||||
Csp.shell_pairs shell_p
|
||||
in
|
||||
|
||||
let result = ref [] in
|
||||
try
|
||||
List.iter (fun shell_q ->
|
||||
let () =
|
||||
if Cs.index (Csp.shell_a shell_q) >
|
||||
Cs.index (Csp.shell_a shell_p) then
|
||||
raise Exit
|
||||
in
|
||||
let sq = Csp.shell_pairs shell_q in
|
||||
let cspc =
|
||||
if Array.length sp < Array.length sq then
|
||||
Cspc.make ~cutoff shell_p shell_q
|
||||
else
|
||||
Cspc.make ~cutoff shell_q shell_p
|
||||
in
|
||||
|
||||
match cspc with
|
||||
| Some cspc ->
|
||||
let cls =
|
||||
class_of_contracted_shell_pair_couple cspc
|
||||
in
|
||||
result := (store_class_parallel ~cutoff cspc cls) :: !result;
|
||||
| None -> ()
|
||||
) shell_pairs;
|
||||
raise Exit
|
||||
with Exit -> List.concat !result |> Array.of_list
|
||||
in
|
||||
|
||||
let eri_array =
|
||||
if Parallel.master then
|
||||
Fis.create ~size:n `Dense
|
||||
else
|
||||
Fis.create ~size:0 `Dense
|
||||
in
|
||||
let s =
|
||||
Overlap.of_basis basis
|
||||
|> Overlap.matrix
|
||||
in
|
||||
let lambda_inv = 1. /. expo_s in
|
||||
Farm.run ~ordered:false ~f input_stream
|
||||
|> Stream.iter (fun l ->
|
||||
Array.iter (fun (i_c,j_c,k_c,l_c,value) ->
|
||||
lambda_inv *. s.{i_c,j_c} *. s.{k_c,l_c} -. value
|
||||
|> set_chem eri_array i_c j_c k_c l_c) l);
|
||||
|
||||
if Parallel.master then
|
||||
Printf.printf
|
||||
"Computed %s Integrals in parallel in %f seconds\n%!" Zero_m.name (Unix.gettimeofday () -. t0);
|
||||
Parallel.broadcast (lazy eri_array)
|
||||
|
||||
|
||||
|
||||
let of_basis =
|
||||
match Parallel.size with
|
||||
| 1 -> of_basis_serial
|
||||
| _ -> of_basis_parallel
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
117
CI/CI.ml
117
CI/CI.ml
@ -410,14 +410,11 @@ let make ?(n_states=1) det_space =
|
||||
|
||||
|
||||
let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
||||
list_holes1 list_particles1 ?(unique=true)
|
||||
list_holes2 list_particles2 is_internal
|
||||
list_holes list_particles ?(unique=true) is_internal
|
||||
i_o1_alfa alfa_o2_i w_alfa psi0 =
|
||||
|
||||
let list_holes1 = Array.of_list list_holes1 in
|
||||
let list_particles1 = Array.of_list list_particles1 in
|
||||
let list_holes2 = Array.of_list list_holes2 in
|
||||
let list_particles2 = Array.of_list list_particles2 in
|
||||
let list_holes = Array.of_list list_holes in
|
||||
let list_particles = Array.of_list list_particles in
|
||||
|
||||
let psi0 =
|
||||
let stream =
|
||||
@ -473,12 +470,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
||||
accu +. coef.{1} *. (i_o1_alfa det alfa)) 0. psi_filtered
|
||||
in
|
||||
|
||||
let alfa_h_psi =
|
||||
if symmetric then
|
||||
psi_h_alfa
|
||||
else
|
||||
fun alfa ->
|
||||
List.fold_left (fun accu (det, coef) ->
|
||||
let alfa_h_psi alfa =
|
||||
List.fold_left (fun accu (det, coef) ->
|
||||
(* Single state here *)
|
||||
accu +. coef.{1} *. (alfa_o2_i alfa det)) 0. psi_filtered
|
||||
in
|
||||
@ -529,12 +522,12 @@ 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. list_holes1
|
||||
) 0. list_particles1
|
||||
) 0. list_holes
|
||||
) 0. list_particles
|
||||
in
|
||||
accu +. single +. double
|
||||
) 0. list_holes2
|
||||
) 0. list_particles2
|
||||
) 0. list_holes
|
||||
) 0. list_particles
|
||||
) 0. [ Spin.Alfa ; Spin.Beta ]
|
||||
in
|
||||
|
||||
@ -563,13 +556,13 @@ 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. list_holes1
|
||||
) 0. list_particles1
|
||||
) 0. list_holes
|
||||
) 0. list_particles
|
||||
in
|
||||
|
||||
accu +. double_ab
|
||||
) 0. list_holes2
|
||||
) 0. list_particles2
|
||||
) 0. list_holes
|
||||
) 0. list_particles
|
||||
in
|
||||
same_spin +. opposite_spin
|
||||
in
|
||||
@ -580,6 +573,68 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
||||
|
||||
|
||||
|
||||
let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
|
||||
list_holes list_particles i_o1_alfa e0 psi0 =
|
||||
|
||||
let psi0 =
|
||||
let stream =
|
||||
Ds.determinant_stream det_space
|
||||
in
|
||||
Array.init (Ds.size det_space) (fun i ->
|
||||
(Stream.next stream), (Mat.copy_row psi0 (i+1)) )
|
||||
in
|
||||
|
||||
let determinants =
|
||||
|
||||
Ds.determinants_array det_space
|
||||
|> Array.to_list
|
||||
|> List.map (fun det_i ->
|
||||
[ Spin.Alfa ; Spin.Beta ]
|
||||
|> List.map (fun spin ->
|
||||
List.map (fun particle ->
|
||||
List.map (fun hole ->
|
||||
[ [ Determinant.single_excitation spin hole particle det_i ] ;
|
||||
List.map (fun particle' ->
|
||||
List.map (fun hole' ->
|
||||
Determinant.double_excitation
|
||||
spin hole particle
|
||||
spin hole' particle' det_i
|
||||
) list_holes
|
||||
) list_particles
|
||||
|> List.concat
|
||||
;
|
||||
List.map (fun particle' ->
|
||||
List.map (fun hole' ->
|
||||
Determinant.double_excitation
|
||||
spin hole particle
|
||||
(Spin.other spin) hole' particle' det_i
|
||||
) list_holes
|
||||
) list_particles
|
||||
|> List.concat
|
||||
]
|
||||
|> List.concat
|
||||
) list_holes
|
||||
) list_particles
|
||||
|> List.concat
|
||||
)
|
||||
|> List.concat
|
||||
)
|
||||
|> List.concat
|
||||
|> List.concat
|
||||
|> List.filter (fun alfa -> not (Determinant.is_none alfa))
|
||||
|> List.sort_uniq compare
|
||||
in
|
||||
|
||||
List.fold_left (fun accu alfa ->
|
||||
let alfa_o2 = i_o1_alfa alfa in
|
||||
let a_h_psi =
|
||||
Array.fold_left (fun accu (det,ci) -> ci.{1} *. (alfa_o2 det)) 0. psi0
|
||||
in
|
||||
accu +. (a_h_psi *. a_h_psi) /. (e0 -. (alfa_o2 alfa))
|
||||
) 0. determinants
|
||||
|
||||
|
||||
|
||||
|
||||
let is_internal det_space =
|
||||
let m l =
|
||||
@ -608,7 +663,7 @@ let is_internal det_space =
|
||||
Z.logand neg_active_mask beta = occ_mask
|
||||
|
||||
|
||||
let pt2_en ci =
|
||||
let _pt2_en ci =
|
||||
|
||||
let mo_basis = Ds.mo_basis ci.det_space in
|
||||
let psi0, e0 = Parallel.broadcast ci.eigensystem in
|
||||
@ -668,11 +723,25 @@ let pt2_en ci =
|
||||
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
|
||||
in
|
||||
|
||||
second_order_sum ci list_holes list_particles list_holes list_particles
|
||||
second_order_sum ci list_holes list_particles
|
||||
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
||||
let pt2_en ci =
|
||||
|
||||
let mo_basis = Ds.mo_basis ci.det_space in
|
||||
let psi0, e0 = Parallel.broadcast ci.eigensystem in
|
||||
|
||||
let i_o1_alfa = h_ij mo_basis in
|
||||
|
||||
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_sum2 ci list_holes list_particles i_o1_alfa e0.{1} psi0
|
||||
|
||||
|
||||
|
||||
@ -701,7 +770,7 @@ let pt2_mp ci =
|
||||
in
|
||||
|
||||
let psi0, _ = Parallel.broadcast ci.eigensystem in
|
||||
second_order_sum ci list_holes list_particles list_holes list_particles
|
||||
second_order_sum ci list_holes list_particles
|
||||
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
@ -722,7 +791,7 @@ let variance ci =
|
||||
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ]
|
||||
in
|
||||
|
||||
second_order_sum ci list_holes list_particles list_holes list_particles
|
||||
second_order_sum ci list_holes list_particles
|
||||
(is_internal ci.det_space) i_o1_alfa i_o1_alfa w_alfa psi0
|
||||
|> List.fold_left (+.) 0.
|
||||
|
||||
|
||||
49
CI/F12CI.ml
49
CI/F12CI.ml
@ -1,6 +1,3 @@
|
||||
let debug s =
|
||||
Printf.printf "%s\n%!" s;
|
||||
|
||||
open Lacaml.D
|
||||
|
||||
type t =
|
||||
@ -43,13 +40,22 @@ let h_ij mo_basis ki kj =
|
||||
|> List.hd
|
||||
|
||||
|
||||
let f_ij mo_basis ki kj =
|
||||
let f_ij gamma mo_basis ki kj =
|
||||
let integrals =
|
||||
List.map (fun f -> f mo_basis)
|
||||
[ f12_integrals ]
|
||||
in
|
||||
CIMatrixElement.make integrals ki kj
|
||||
|> List.hd
|
||||
let integral =
|
||||
CIMatrixElement.make integrals ki kj
|
||||
|> List.hd
|
||||
in
|
||||
gamma *. integral
|
||||
(*
|
||||
match Determinant.degrees ki kj with
|
||||
| (2,0)
|
||||
| (0,2) -> 0.5 *. gamma *. integral
|
||||
| _ -> gamma *. integral
|
||||
*)
|
||||
|
||||
|
||||
let is_internal det_space =
|
||||
@ -75,9 +81,7 @@ let is_internal det_space =
|
||||
Z.logand aux_mask beta = Z.zero
|
||||
|
||||
|
||||
let dressing_vector aux_basis f12_amplitudes ci =
|
||||
|
||||
debug "Computing dressing vector";
|
||||
let dressing_vector gamma aux_basis f12_amplitudes ci =
|
||||
|
||||
(*
|
||||
let i_o1_alfa = h_ij aux_basis in
|
||||
@ -93,9 +97,6 @@ debug "Computing dressing vector";
|
||||
and list_particles1 = List.concat
|
||||
[ MOClass.active_mos mo_class ; MOClass.virtual_mos mo_class ; MOClass.auxiliary_mos mo_class ]
|
||||
in
|
||||
(*
|
||||
Util.debug_matrix "f12 amplitudes" f12_amplitudes;
|
||||
*)
|
||||
(* Single state here *)
|
||||
let result =
|
||||
CI.second_order_sum ci list_holes list_particles1 list_holes list_particles2
|
||||
@ -130,7 +131,7 @@ Util.debug_matrix "f12 amplitudes" f12_amplitudes;
|
||||
let m_F_aux =
|
||||
Array.map (fun ki ->
|
||||
Array.map (fun kj ->
|
||||
f_ij aux_basis ki kj
|
||||
f_ij gamma aux_basis ki kj
|
||||
) out_dets
|
||||
) in_dets
|
||||
|> Mat.of_array
|
||||
@ -148,7 +149,7 @@ Util.debug_matrix "f12 amplitudes" f12_amplitudes;
|
||||
|
||||
let make ~simulation ?(threshold=1.e-12) ?(frozen_core=true) ~mo_basis ~aux_basis_filename () =
|
||||
|
||||
let gamma = 1.0 in
|
||||
let gamma = 0.5 in
|
||||
|
||||
let mo_num = MOBasis.size mo_basis in
|
||||
|
||||
@ -188,24 +189,19 @@ let make ~simulation ?(threshold=1.e-12) ?(frozen_core=true) ~mo_basis ~aux_basi
|
||||
(* While in a sequential region, initiate the parallel
|
||||
4-idx transformation to avoid nested parallel jobs
|
||||
*)
|
||||
debug "Four-idx transform of f12 intergals";
|
||||
ignore @@ MOBasis.f12_ints aux_basis;
|
||||
|
||||
let f = fun ki kj ->
|
||||
if ki <> kj then
|
||||
gamma *. (f_ij aux_basis ki kj)
|
||||
(f_ij gamma aux_basis ki kj)
|
||||
else
|
||||
1. +. gamma *. (f_ij aux_basis ki kj)
|
||||
1. +. (f_ij gamma aux_basis ki kj)
|
||||
in
|
||||
let m_F =
|
||||
CI.create_matrix_spin f det_space
|
||||
|> Lazy.force
|
||||
in
|
||||
fun ci_coef ->
|
||||
(*
|
||||
Util.debug_matrix "F" (Matrix.to_mat m_F);
|
||||
debug "Solving linear system";
|
||||
*)
|
||||
Matrix.ax_eq_b m_F (Matrix.dense_of_mat ci_coef)
|
||||
|> Matrix.to_mat
|
||||
in
|
||||
@ -222,14 +218,10 @@ debug "Solving linear system";
|
||||
let m_H =
|
||||
Lazy.force ci.CI.m_H
|
||||
in
|
||||
(*
|
||||
Util.debug_matrix "H" (Matrix.to_mat m_H);
|
||||
*)
|
||||
|
||||
let rec iteration ?(state=1) psi =
|
||||
debug "Iteration";
|
||||
let delta =
|
||||
dressing_vector aux_basis (f12_amplitudes psi) ci
|
||||
dressing_vector gamma aux_basis (f12_amplitudes psi) ci
|
||||
in
|
||||
|
||||
let f = 1.0 /. psi.{1,1} in
|
||||
@ -273,7 +265,9 @@ TODO SINGLE STATE HERE
|
||||
in
|
||||
|
||||
let eigenvectors, eigenvalues =
|
||||
Parallel.broadcast (lazy (
|
||||
Davidson.make ~threshold:1.e-6 ~guess:psi ~n_states diagonal matrix_prod
|
||||
))
|
||||
in
|
||||
|
||||
let conv =
|
||||
@ -281,7 +275,8 @@ TODO SINGLE STATE HERE
|
||||
(Mat.to_col_vecs psi).(0)
|
||||
(Mat.to_col_vecs eigenvectors).(0) )
|
||||
in
|
||||
Printf.printf "Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
|
||||
if Parallel.master then
|
||||
Printf.printf "F12 Convergence : %e %f\n" conv (eigenvalues.{1} +. e_shift);
|
||||
|
||||
if conv > threshold then
|
||||
iteration eigenvectors
|
||||
|
||||
Loading…
Reference in New Issue
Block a user