mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-08-28 23:42:00 +02:00
FCIF12 OK for 2 electrons
This commit is contained in:
parent
0e34cde735
commit
69faafb6f7
40
Basis/F12.ml
40
Basis/F12.ml
@ -31,12 +31,24 @@ let make_gaussian_corr_factor expo_s coef_g expo_sg =
|
||||
}
|
||||
|
||||
|
||||
(* exp (-expo_s r) *)
|
||||
(* -1/expo_s *. exp (-expo_s r) *)
|
||||
let gaussian_geminal expo_s =
|
||||
let coef_g =
|
||||
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |];
|
||||
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
|
||||
|> Array.map (fun x -> -. x /. expo_s)
|
||||
and expo_sg =
|
||||
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |];
|
||||
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
|
||||
in
|
||||
make_gaussian_corr_factor expo_s coef_g expo_sg
|
||||
|
||||
|
||||
|
||||
(* exp (-expo_s r) *)
|
||||
let simple_gaussian_geminal expo_s =
|
||||
let coef_g =
|
||||
[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
|
||||
and expo_sg =
|
||||
[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
|
||||
in
|
||||
make_gaussian_corr_factor expo_s coef_g expo_sg
|
||||
|
||||
@ -52,7 +64,7 @@ let gaussian_geminal_times_r12 expo_s =
|
||||
|
||||
|
||||
(* exp (-expo_s r) *)
|
||||
let gaussian_geminal' expo_s =
|
||||
let simple_gaussian_geminal' expo_s =
|
||||
let coef_g =
|
||||
[|
|
||||
-3.4793465193721626604883567779324948787689208984375 ;
|
||||
@ -135,7 +147,7 @@ let filter_contracted_shell_pairs f12 ?(cutoff=integrals_cutoff) shell_pairs =
|
||||
*)
|
||||
|
||||
|
||||
let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
|
||||
let store_class basis ?(cutoff=integrals_cutoff) data f12 contracted_shell_pair_couple cls =
|
||||
let to_powers x =
|
||||
let open Zkey in
|
||||
match to_powers x with
|
||||
@ -148,11 +160,7 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
|
||||
in
|
||||
|
||||
(*
|
||||
let s =
|
||||
Overlap.of_basis basis
|
||||
|> Overlap.matrix
|
||||
in
|
||||
let lambda_inv = 1. /. f12.expo_s in
|
||||
let lambda_inv = -. 1. /. f12.expo_s in
|
||||
*)
|
||||
Array.iteri (fun i_c powers_i ->
|
||||
let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
|
||||
@ -170,6 +178,7 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
|
||||
let value = Zmap.find cls key in
|
||||
(*
|
||||
lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
|
||||
lambda_inv *. value
|
||||
*)
|
||||
value
|
||||
|> set_chem data i_c j_c k_c l_c
|
||||
@ -240,7 +249,7 @@ let of_basis_serial f12 basis =
|
||||
let cls =
|
||||
class_of_contracted_shell_pair_couple f12 cspc
|
||||
in
|
||||
store_class basis ~cutoff eri_array cspc cls
|
||||
store_class basis ~cutoff eri_array f12 cspc cls
|
||||
| None -> ()
|
||||
) shell_pairs
|
||||
with Exit -> ()
|
||||
@ -364,18 +373,15 @@ let of_basis_parallel f12 basis =
|
||||
Fis.create ~size:0 `Dense
|
||||
in
|
||||
|
||||
(*
|
||||
let s =
|
||||
Overlap.of_basis basis
|
||||
|> Overlap.matrix
|
||||
in
|
||||
let lambda_inv = 1. /. f12.expo_s in
|
||||
(*
|
||||
let lambda_inv = -. 1. /. f12.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)
|
||||
lambda_inv *. value
|
||||
*)
|
||||
value
|
||||
|> set_chem eri_array i_c j_c k_c l_c) l);
|
||||
|
17
CI/F12CI.ml
17
CI/F12CI.ml
@ -244,6 +244,11 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
|
||||
|
||||
|
||||
let f12_amplitudes =
|
||||
fun c ->
|
||||
let result = lacpy c in
|
||||
Mat.scal (0.5) result ;
|
||||
result
|
||||
(*
|
||||
(* While in a sequential region, initiate the parallel
|
||||
4-idx transformation to avoid nested parallel jobs
|
||||
*)
|
||||
@ -262,8 +267,16 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
|
||||
|> Lazy.force
|
||||
in
|
||||
fun ci_coef ->
|
||||
Matrix.ax_eq_b m_F (Matrix.dense_of_mat ci_coef)
|
||||
|> Matrix.to_mat
|
||||
let result =
|
||||
Matrix.ax_eq_b m_F (Matrix.dense_of_mat ci_coef)
|
||||
|> Matrix.to_mat
|
||||
in
|
||||
let norm = gemm ~transa:`T result result in
|
||||
Printf.printf "Norm of |F> : %f\n%!" norm.{1,1};
|
||||
if abs_float norm.{1,1} > 1. then
|
||||
failwith "Norm of |F> > 1";
|
||||
result
|
||||
*)
|
||||
in
|
||||
|
||||
let e_shift =
|
||||
|
@ -189,7 +189,7 @@ let permtutations m n =
|
||||
let t'' = shift_right (minus_one (logand (lognot t) t')) (trailing_zeros u + 1) in
|
||||
aux (k-1) (logor t' t'') (u :: rest)
|
||||
in
|
||||
aux (Util.binom n m) (minus_one (shift_left_one m m)) []
|
||||
aux (Util.binom n m) (minus_one (shift_left_one n m)) []
|
||||
|
||||
|
||||
(*-----------------------------------------------------------------------------------*)
|
||||
|
Loading…
Reference in New Issue
Block a user