LCPQ/QCaml
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Fixed ERI

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This commit is contained in:
Anthony Scemama 2018-02-06 15:49:17 +01:00
parent 2877a9d492
commit 666a4f4f69
2 changed files with 2 additions and 33 deletions
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29
Basis/ERI.ml
View File

@ -121,35 +121,20 @@ let to_file ~filename basis =
for i=0 to (Array.length basis) - 1 do for i=0 to (Array.length basis) - 1 do
print_int basis.(i).Contracted_shell.indice ; print_newline (); print_int basis.(i).Contracted_shell.indice ; print_newline ();
(*
for j=0 to i do for j=0 to i do
*)
for j=0 to (Array.length basis) - 1 do
(*
let schwartz_p, schwartz_p_max = schwartz.(i).(j) in let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
*)
try try
(*
if (schwartz_p_max < cutoff) then raise NullIntegral; if (schwartz_p_max < cutoff) then raise NullIntegral;
*)
let let
shell_p = shell_pairs.(i).(j) shell_p = shell_pairs.(i).(j)
in in
(*
for k=0 to i do for k=0 to i do
for l=0 to k do for l=0 to k do
*)
for k=0 to (Array.length basis) - 1 do
for l=0 to (Array.length basis) - 1 do
(*
let schwartz_q, schwartz_q_max = schwartz.(k).(l) in let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
*)
try try
(*
if schwartz_p_max *. schwartz_q_max < cutoff2 then if schwartz_p_max *. schwartz_q_max < cutoff2 then
raise NullIntegral; raise NullIntegral;
*)
let let
shell_q = shell_pairs.(k).(l) shell_q = shell_pairs.(k).(l)
in in
@ -162,26 +147,14 @@ let to_file ~filename basis =
let cls = let cls =
if swap then if swap then
if Array.length shell_p < 2 then if Array.length shell_p < 2 then
(*
contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
*)
contracted_class_shell_pairs shell_q shell_p
else else
(*
contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
*)
contracted_class_shell_pairs_vec shell_q shell_p
else else
if Array.length shell_q < 2 then if Array.length shell_q < 2 then
(*
contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
*)
contracted_class_shell_pairs shell_p shell_q
else else
(*
contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
*)
contracted_class_shell_pairs_vec shell_p shell_q
in in
(* Write the data in the output file *) (* Write the data in the output file *)
@ -207,7 +180,6 @@ let to_file ~filename basis =
Zmap.find cls key Zmap.find cls key
in in
eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value; eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
(*
eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value; eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value;
eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value; eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value;
eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value; eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value;
@ -215,7 +187,6 @@ let to_file ~filename basis =
eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value; eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value;
eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value; eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value;
eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value; eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value;
*)
if (abs_float value > cutoff) then if (abs_float value > cutoff) then
(inn := !inn + 1; (inn := !inn + 1;
) )

6
run_integrals.ml
View File

@ -27,11 +27,9 @@ let run ~out =
let basis = Lazy.force Basis.basis in let basis = Lazy.force Basis.basis in
print_endline @@ Basis.to_string basis; print_endline @@ Basis.to_string basis;
(* Overlap.to_file ~filename:(out_file^".overlap") basis;
Overlap.to_file ~filename:(out_file^".overlap") basis NucInt.to_file ~filename:(out_file^".nuc") basis nuclei;
ERI.to_file ~filename:(out_file^".eri") basis ERI.to_file ~filename:(out_file^".eri") basis
*)
NucInt.to_file ~filename:(out_file^".nuc") basis nuclei
let () = let () =