LCPQ/QCaml
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Anthony Scemama 2018-01-30 22:36:17 +01:00
parent 9c9fc0a9e6
commit 803fa3a0d9
3 changed files with 16 additions and 4 deletions
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12
Basis/ERI.ml
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@ -58,6 +58,7 @@ let to_file ~filename basis =
Array.mapi (fun i shell_a -> Array.map (fun shell_b -> Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis
in in
Printf.printf "%d shells\n" (Array.length basis);
(* Pre-compute diagonal integrals for Schwartz *) (* Pre-compute diagonal integrals for Schwartz *)
let schwartz = let schwartz =
@ -69,6 +70,17 @@ let to_file ~filename basis =
) pair_array ) shell_pairs ) pair_array ) shell_pairs
in in
let icount = ref 0 in
for i=0 to (Array.length basis) - 1 do
print_int basis.(i).Contracted_shell.indice ; print_newline ();
for j=0 to i do
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
if (schwartz_p_max >= cutoff) then
icount := !icount + 1;
done;
done;
Printf.printf "%d shell pairs\n" !icount;
let inn = ref 0 and out = ref 0 in let inn = ref 0 and out = ref 0 in
for i=0 to (Array.length basis) - 1 do for i=0 to (Array.length basis) - 1 do

4
Basis/TwoElectronRR.ml
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@ -305,8 +305,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *) (** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t = let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Shell_pair.create_array shell_a shell_b let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b
and shell_q = Shell_pair.create_array shell_c shell_d and shell_q = Shell_pair.create_array ~cutoff shell_c shell_d
in in
contracted_class_shell_pairs ~zero_m shell_p shell_q contracted_class_shell_pairs ~zero_m shell_p shell_q

4
Basis/TwoElectronRRVectorized.ml
View File

@ -389,8 +389,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
(** Computes all the two-electron integrals of the contracted shell quartet *) (** Computes all the two-electron integrals of the contracted shell quartet *)
let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t = let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let shell_p = Shell_pair.create_array shell_a shell_b let shell_p = Shell_pair.create_array ~cutoff shell_a shell_b
and shell_q = Shell_pair.create_array shell_c shell_d and shell_q = Shell_pair.create_array ~cutoff shell_c shell_d
in in
contracted_class_shell_pairs ~zero_m shell_p shell_q contracted_class_shell_pairs ~zero_m shell_p shell_q