diff --git a/Data/benzene_cc-pvdz.dat b/Data/benzene.dat similarity index 100% rename from Data/benzene_cc-pvdz.dat rename to Data/benzene.dat diff --git a/Data/cyclopentadiene.dat b/Data/cyclopentadiene.dat new file mode 100644 index 0000000..8daa0dd --- /dev/null +++ b/Data/cyclopentadiene.dat @@ -0,0 +1,28 @@ +5 -192.80681864 -193.39373821 0.00000000 -193.30786107 0.00000000 +5 -192.83900946 -193.38502774 0.00000000 -193.31109595 0.00000000 +10 -192.87024248 -193.38527609 0.00000000 -193.31937526 0.00000000 +20 -192.89531413 -193.38713185 0.00000000 -193.32729522 0.00000000 +40 -192.92269364 -193.39093605 0.00000000 -193.33703551 0.00000000 +80 -192.95625568 -193.39031373 0.00000000 -193.34457266 0.00000000 +160 -192.98905970 -193.39263440 0.00000000 -193.35332640 0.00000000 +320 -193.03299299 -193.39656733 0.00000000 -193.36509594 0.00000000 +640 -193.07649089 -193.39954044 0.00000000 -193.37513537 0.00000000 +1280 -193.11915428 -193.40601587 0.00016203 -193.38714463 0.00015137 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0.00013539 - 5242880 -193.42536288 -193.49464664 0.00012932 -193.49399946 0.00012811 - 10485760 -193.42715282 -193.49562174 0.00013426 -193.49499016 0.00013302 - 20971520 -193.42961183 -193.49636672 0.00012760 -193.49576669 0.00012646 - 41943040 -193.43369893 -193.49857725 0.00012836 -193.49801231 0.00012724 diff --git a/Data/extract_data.ml b/Data/extract_data.ml deleted file mode 100644 index 0022d0f..0000000 --- a/Data/extract_data.ml +++ /dev/null @@ -1,91 +0,0 @@ -let read_file filename = - let ic = open_in filename in - let rec aux accu = - try - let new_accu = - (input_line ic) :: accu - in - aux new_accu - with End_of_file -> - (close_in ic; List.rev accu) - in - aux [] - - -let rec find_x x = function - | [] -> [] - | line :: rest -> - let line = String.trim line in - match String.split_on_char ' ' line with - | x_test :: _ -> - if x_test = x then line :: rest - else find_x x rest - | _ -> find_x x rest - -let get find_x conversion lines = - match find_x lines with - | line :: rest -> - begin - match String.split_on_char '=' line with - | _ :: n :: _ -> conversion @@ String.trim n, rest - | _ -> raise Exit - end - | [] -> raise Exit - -let read_float x = - match String.split_on_char ' ' x with - | x :: _ -> float_of_string x - | [] -> invalid_arg x - - -let find_summary = find_x "N_det" -let get_ndet = get find_summary int_of_string - -let find_nstates = find_x "N_states" -let get_nstates = get find_nstates int_of_string - -let find_nsop = find_x "N_sop" -let get_nsop = get find_nsop int_of_string - -let find_variance = find_x "Variance" -let get_variance = get find_variance read_float - -let find_pt2 = find_x "PT2" -let get_pt2 = get find_pt2 read_float - -let find_rpt2 = find_x "rPT2" -let get_rpt2 = get find_rpt2 read_float - -let find_e = find_x "E" -let get_e = get find_e float_of_string - - -let rec read_block lines = - let ndet, lines = get_ndet lines in - let nstates, lines = get_nstates lines in - let nsop, lines = get_nsop lines in - Printf.printf "%10d %10d" ndet nsop ; - let rec aux lines = function - | 0 -> (Printf.printf "\n%!" ; lines) - | n -> ( - let e, lines = get_e lines in - let variance, lines = get_variance lines in - let pt2, lines = get_pt2 lines in - let rpt2, lines = get_rpt2 lines in - Printf.printf " %16.10e %16.10f %16.10f" pt2 rpt2 e; - aux lines (n-1) ) - in - aux lines nstates - -let rec read_blocks lines = - try - let lines = read_block lines in - read_blocks lines - with Exit -> () - -let () = - Array.iteri (fun i fname -> - if i = 0 then () else - let lines = read_file fname in - read_blocks lines) Sys.argv - diff --git a/Data/furan_cc-pvdz.dat b/Data/furan.dat similarity index 100% rename from Data/furan_cc-pvdz.dat rename to Data/furan.dat diff --git a/Data/imidazole.dat b/Data/imidazole.dat new file mode 100644 index 0000000..d956a86 --- /dev/null +++ b/Data/imidazole.dat @@ -0,0 +1,28 @@ +5 -224.83371488 -225.48729402 0.00000000 -225.38626921 0.00000000 +5 -224.86514710 -225.47982159 0.00000000 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