mirror of https://gitlab.com/scemama/QCaml.git
Introduces Simulation
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@ -1,4 +1,11 @@
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type t = Contracted_shell.t array
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type t =
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{
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size : int;
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contracted_shells : Contracted_shell.t array;
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}
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let size b = b.size
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let contracted_shells b = b.contracted_shells
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(** Returns an array of the basis set per atom *)
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let of_nuclei_and_general_basis n b =
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@ -22,10 +29,19 @@ let of_nuclei_and_general_basis n b =
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(Contracted_shell.index result.(i-1)) +
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(Array.length (Contracted_shell.powers result.(i-1))))
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) result ;
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result
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let size =
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let n = ref 0 in
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for i=0 to (Array.length result) - 1 do
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n := !n + (Array.length (Contracted_shell.powers (result.(i))))
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done; !n
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in
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{ contracted_shells = result ; size }
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let to_string b =
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let b = b.contracted_shells in
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let line ="
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-----------------------------------------------------------------------
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" in
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@ -46,21 +62,10 @@ let to_string b =
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)
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^ line
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let file : string option ref = ref None
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let set_file f =
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file := Some f
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let general_basis = lazy(
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match !file with
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| None -> failwith "basis set file not defined"
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| Some filename -> Gamess_reader.read ~filename
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)
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let basis = lazy (
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of_nuclei_and_general_basis
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(Lazy.force Nuclei.nuclei) (Lazy.force general_basis)
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)
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let of_nuclei_and_basis_filename ~nuclei ~filename =
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let general_basis =
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Gamess_reader.read ~filename
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in
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of_nuclei_and_general_basis nuclei general_basis
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@ -1,4 +1,10 @@
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type t = Contracted_shell.t array
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type t
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(** Number of contracted Gaussians *)
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val size : t -> int
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(** Array of contracted shells *)
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val contracted_shells : t -> Contracted_shell.t array
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(** Returns an array of the basis set per atom *)
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@ -9,22 +15,7 @@ val of_nuclei_and_general_basis : Nuclei.t -> General_basis.t list -> t
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val to_string : t -> string
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(** Mutates the state of the file variable to Some f. Required for command-line
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interface.
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*)
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val set_file : string -> unit
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(** Create a basis using the coordinates of Nuclei and a the filename of
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the general basis set *)
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val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> filename:string -> t
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(** Basis set file read and parsed. Requires the set_file function to have
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been called before.
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*)
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val general_basis :
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(Element.t * General_basis.general_contracted_shell array) list lazy_t
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(** Global variable which sets the basis set of the current run.
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Lazy evaluated from the nuclear coordinates (Nuclei.nuclei) and
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the basis set file (general_basis). The set_file function has
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to be called before the basis is used.
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*)
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val basis : Contracted_shell.t array lazy_t
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106
Basis/ERI.ml
106
Basis/ERI.ml
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@ -4,6 +4,8 @@ open Util
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open Constants
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open Bigarray
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type t = (float, float64_elt, fortran_layout) Bigarray.Genarray.t
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(** (00|00)^m : Fundamental electron repulsion integral
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$ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $
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@ -59,8 +61,7 @@ let index i j k l =
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*)
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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file ~filename basis =
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let of_basis basis =
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let to_int_tuple x =
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let open Zkey in
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match to_int_tuple Kind_3 x with
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@ -68,19 +69,16 @@ let to_file ~filename basis =
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| _ -> assert false
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in
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let oc = open_out filename in
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let n =
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Basis.size basis
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and shell =
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Basis.contracted_shells basis
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in
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Printf.printf "%d shells\n" (Array.length basis);
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(* Pre-compute all shell pairs *)
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let shell_pairs =
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ContractedShellPair.shell_pairs basis
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in
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let indices_of_shell_pairs =
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ContractedShellPair.indices shell_pairs
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in
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let unique_shell_pairs =
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ContractedShellPair.unique shell_pairs
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ContractedShellPair.shell_pairs shell
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in
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(* Pre-compute diagonal integrals for Schwartz *)
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@ -96,8 +94,8 @@ let to_file ~filename basis =
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in
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let icount = ref 0 in
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for i=0 to (Array.length basis) - 1 do
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print_int (Contracted_shell.index basis.(i)) ; print_newline ();
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for i=0 to (Array.length shell) - 1 do
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print_int (Contracted_shell.index shell.(i)) ; print_newline ();
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for j=0 to i do
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let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
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if (schwartz_p_max >= cutoff) then
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@ -108,35 +106,26 @@ let to_file ~filename basis =
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(* 4D data initialization *)
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let eri_array =
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let n = ref 0 in
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for i=0 to (Array.length basis) - 1 do
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n := !n + (Array.length (Contracted_shell.powers (basis.(i))))
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done;
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let n = !n in
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Genarray.create Float64 c_layout [| n ; n ; n ; n|]
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Genarray.create Float64 fortran_layout [| n ; n ; n ; n|]
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in
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Genarray.fill eri_array 0.;
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(* Compute ERIs *)
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let t0 = Unix.gettimeofday () in
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let t0 = Unix.gettimeofday () in
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let inn = ref 0 and out = ref 0 in
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(*
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for i=0 to (Array.length basis) - 1 do
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print_int (Contracted_shell.index basis.(i)) ; print_newline ();
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for i=0 to (Array.length shell) - 1 do
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print_int (Contracted_shell.index shell.(i)) ; print_newline ();
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for j=0 to i do
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*)
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List.iter (fun shell_p ->
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let i,j =
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Hashtbl.find indices_of_shell_pairs (ContractedShellPair.hash shell_p)
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in
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assert (ContractedShellPair.equivalent (ContractedShellPair.create basis.(i) basis.(j)) shell_p);
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let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
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try
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if (schwartz_p_max < cutoff) then raise NullIntegral;
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let
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shell_p = shell_pairs.(i).(j)
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in
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for k=0 to i do
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for l=0 to k do
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let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
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@ -165,21 +154,18 @@ let to_file ~filename basis =
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contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
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in
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Hashtbl.find_all indices_of_shell_pairs (ContractedShellPair.hash shell_p)
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|> List.iter (fun (i,j) ->
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Printf.printf "%d %d\n" i j;
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(* Write the data in the output file *)
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Array.iteri (fun i_c powers_i ->
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let i_c = (Contracted_shell.index basis.(i)) + i_c in
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let i_c = (Contracted_shell.index shell.(i)) + i_c + 1 in
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let xi = to_int_tuple powers_i in
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Array.iteri (fun j_c powers_j ->
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let j_c = (Contracted_shell.index basis.(j)) + j_c in
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let j_c = (Contracted_shell.index shell.(j)) + j_c + 1 in
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let xj = to_int_tuple powers_j in
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Array.iteri (fun k_c powers_k ->
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let k_c = (Contracted_shell.index basis.(k)) + k_c in
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let k_c = (Contracted_shell.index shell.(k)) + k_c + 1 in
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let xk = to_int_tuple powers_k in
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Array.iteri (fun l_c powers_l ->
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let l_c = (Contracted_shell.index basis.(l)) + l_c in
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let l_c = (Contracted_shell.index shell.(l)) + l_c + 1 in
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let xl = to_int_tuple powers_l in
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let key =
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if swap then
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@ -203,36 +189,36 @@ let to_file ~filename basis =
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)
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else
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out := !out + 1;
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) (Contracted_shell.powers basis.(l))
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) (Contracted_shell.powers basis.(k))
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) (Contracted_shell.powers basis.(j))
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) (Contracted_shell.powers basis.(i));
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);
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) (Contracted_shell.powers shell.(l))
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) (Contracted_shell.powers shell.(k))
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) (Contracted_shell.powers shell.(j))
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) (Contracted_shell.powers shell.(i));
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with NullIntegral -> ()
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done;
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done;
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with NullIntegral -> ()
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) unique_shell_pairs;
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(*
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done;
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done;
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*)
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Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
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(* Print ERIs *)
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for i_c=1 to (Genarray.nth_dim eri_array 0) do
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for j_c=1 to (Genarray.nth_dim eri_array 2) do
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for k_c=1 to (Genarray.nth_dim eri_array 1) do
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for l_c=1 to (Genarray.nth_dim eri_array 3) do
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let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
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if (abs_float value > cutoff) then
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Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value;
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done;
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done;
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done;
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done;
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Printf.printf "In: %d Out:%d\n" !inn !out ;
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Printf.printf "Computed ERIs in %f seconds\n" (Unix.gettimeofday () -. t0);
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eri_array
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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file ~filename eri_array =
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let oc = open_out filename in
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(* Print ERIs *)
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for l_c=1 to (Genarray.nth_dim eri_array 3) do
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for k_c=1 to l_c do
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for j_c=1 to l_c do
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for i_c=1 to k_c do
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let value = eri_array.{i_c,j_c,k_c,l_c} in
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if (abs_float value > cutoff) then
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Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c j_c k_c l_c value;
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done;
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done;
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done;
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done;
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close_out oc
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(*
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@ -1,5 +1,9 @@
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open Util
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open Constants
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open Lacaml.D
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type t = Mat.t
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(** Computes all the kinetic integrals of the contracted shell pair *)
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let contracted_class shell_a shell_b : float Zmap.t =
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@ -94,48 +98,65 @@ let contracted_class shell_a shell_b : float Zmap.t =
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result
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(** Write all kinetic integrals to a file *)
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let to_file ~filename basis =
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let to_int_tuple x =
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(** Create kinetic energy matrix *)
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let of_basis basis =
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let to_int_tuple x =
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let open Zkey in
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match to_int_tuple Kind_3 x with
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| Three x -> x
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| _ -> assert false
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in
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let oc = open_out filename in
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for i=0 to (Array.length basis) - 1 do
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print_int (Contracted_shell.index basis.(i)) ; print_newline ();
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for j=0 to i do
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let n =
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Basis.size basis
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and shell =
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Basis.contracted_shells basis
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in
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let result = Mat.create n n in
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for j=0 to (Array.length shell) - 1 do
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for i=0 to j do
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class basis.(i) basis.(j)
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contracted_class shell.(i) shell.(j)
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in
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(* Write the data in the output file *)
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Array.iteri (fun i_c powers_i ->
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let i_c = Contracted_shell.index basis.(i) + i_c + 1 in
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let xi = to_int_tuple powers_i in
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Array.iteri (fun j_c powers_j ->
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let j_c = Contracted_shell.index basis.(j) + j_c + 1 in
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let xj = to_int_tuple powers_j in
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let key =
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Array.iteri (fun j_c powers_j ->
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let j_c = Contracted_shell.index shell.(j) + j_c + 1 in
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let xj = to_int_tuple powers_j in
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Array.iteri (fun i_c powers_i ->
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let i_c = Contracted_shell.index shell.(i) + i_c + 1 in
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let xi = to_int_tuple powers_i in
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let key =
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Zkey.of_int_tuple (Zkey.Six (xi,xj))
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in
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let value =
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try
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Zmap.find cls key
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with Not_found -> failwith "Bug in Kinetic integrals"
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let value =
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try Zmap.find cls key
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with Not_found -> failwith "Bug in kinetic integrals"
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in
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if (abs_float value > cutoff) then
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Printf.fprintf oc "%4d %4d %20.12e\n"
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i_c j_c value
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) (Contracted_shell.powers basis.(j))
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) (Contracted_shell.powers basis.(i));
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result.{i_c,j_c} <- value
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) (Contracted_shell.powers shell.(i));
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) (Contracted_shell.powers shell.(j))
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done;
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done;
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Mat.detri result;
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result
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(** Write all kinetic integrals to a file *)
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let to_file ~filename kinetic =
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let oc = open_out filename in
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let n =
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Mat.dim1 kinetic
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in
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for j=1 to n do
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for i=1 to j do
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if (abs_float kinetic.{i,j} > cutoff) then
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Printf.fprintf oc "%4d %4d %20.12e\n" i j kinetic.{i,j}
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done;
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done;
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close_out oc
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@ -2,7 +2,9 @@
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open Util
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open Constants
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open Bigarray
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open Lacaml.D
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type t = Mat.t
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(** (0|0)^m : Fundamental electron-nucleus repulsion integral
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$ \int \phi_p(r1) 1/r_{C} dr_1 $
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@ -32,7 +34,8 @@ let contracted_class_shell_pair shell_p geometry: float Zmap.t =
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let cutoff2 = cutoff *. cutoff
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exception NullIntegral
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let to_file ~filename basis geometry =
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let of_basis_nuclei basis nuclei =
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let to_int_tuple x =
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let open Zkey in
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match to_int_tuple Kind_3 x with
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@ -40,32 +43,22 @@ let to_file ~filename basis geometry =
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| _ -> assert false
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in
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let oc = open_out filename in
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let n =
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Basis.size basis
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and shell =
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Basis.contracted_shells basis
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in
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let eni_array = Mat.create n n in
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(* Pre-compute all shell pairs *)
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let shell_pairs =
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Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
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ContractedShellPair.create shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis
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ContractedShellPair.create shell_a shell_b) (Array.sub shell 0 (i+1)) ) shell
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in
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Printf.printf "%d shells\n" (Array.length basis);
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let eni_array =
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let n = ref 0 in
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for i=0 to (Array.length basis) - 1 do
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n := !n + (Array.length (Contracted_shell.powers basis.(i)))
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done;
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let n = !n in
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Array2.create Float64 c_layout n n
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in
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Array2.fill eni_array 0.;
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(* Compute Integrals *)
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let t0 = Unix.gettimeofday () in
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let inn = ref 0 and out = ref 0 in
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for i=0 to (Array.length basis) - 1 do
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print_int (Contracted_shell.index basis.(i)) ; print_newline ();
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for i=0 to (Array.length shell) - 1 do
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for j=0 to i do
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let
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shell_p = shell_pairs.(i).(j)
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@ -73,15 +66,15 @@ let to_file ~filename basis geometry =
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class_shell_pair shell_p geometry
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contracted_class_shell_pair shell_p nuclei
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in
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(* Write the data in the output file *)
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Array.iteri (fun i_c powers_i ->
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let i_c = (Contracted_shell.index basis.(i)) + i_c + 1 in
|
||||
let i_c = (Contracted_shell.index shell.(i)) + i_c + 1 in
|
||||
let xi = to_int_tuple powers_i in
|
||||
Array.iteri (fun j_c powers_j ->
|
||||
let j_c = (Contracted_shell.index basis.(j)) + j_c + 1 in
|
||||
let j_c = (Contracted_shell.index shell.(j)) + j_c + 1 in
|
||||
let xj = to_int_tuple powers_j in
|
||||
let key =
|
||||
Zkey.of_int_tuple (Zkey.Six (xi,xj))
|
||||
|
|
@ -89,27 +82,25 @@ let to_file ~filename basis geometry =
|
|||
let value =
|
||||
Zmap.find cls key
|
||||
in
|
||||
if (abs_float value > cutoff) then
|
||||
(inn := !inn + 1;
|
||||
eni_array.{(i_c-1),(j_c-1)} <- value;
|
||||
)
|
||||
else
|
||||
out := !out + 1;
|
||||
) (Contracted_shell.powers basis.(j))
|
||||
) (Contracted_shell.powers basis.(i));
|
||||
eni_array.{j_c,i_c} <- value;
|
||||
) (Contracted_shell.powers shell.(j))
|
||||
) (Contracted_shell.powers shell.(i));
|
||||
done;
|
||||
done;
|
||||
Mat.detri eni_array;
|
||||
eni_array
|
||||
|
||||
Printf.printf "Computed %d non-zero ENIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
|
||||
|
||||
(* Print ENIs *)
|
||||
for i_c=1 to (Array2.dim1 eni_array) do
|
||||
for j_c=1 to (Array2.dim2 eni_array) do
|
||||
let value = eni_array.{(i_c-1),(j_c-1)} in
|
||||
let to_file ~filename eni_array =
|
||||
let n = Mat.dim1 eni_array in
|
||||
let oc = open_out filename in
|
||||
|
||||
for j=1 to n do
|
||||
for i=1 to j do
|
||||
let value = eni_array.{i,j} in
|
||||
if (value <> 0.) then
|
||||
Printf.fprintf oc " %5d %5d %20.15f\n" i_c j_c value;
|
||||
Printf.fprintf oc " %5d %5d %20.15f\n" i j value;
|
||||
done;
|
||||
done;
|
||||
Printf.printf "In: %d Out:%d\n" !inn !out ;
|
||||
close_out oc
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,9 @@
|
|||
open Util
|
||||
open Constants
|
||||
open Lacaml.D
|
||||
|
||||
type t = Mat.t
|
||||
|
||||
|
||||
(** Computes all the overlap integrals of the contracted shell pair *)
|
||||
let contracted_class shell_a shell_b : float Zmap.t =
|
||||
|
|
@ -66,11 +70,8 @@ let contracted_class shell_a shell_b : float Zmap.t =
|
|||
result
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
(** Write all overlap integrals to a file *)
|
||||
let to_file ~filename basis =
|
||||
(** Create overlap matrix *)
|
||||
let of_basis basis =
|
||||
let to_int_tuple x =
|
||||
let open Zkey in
|
||||
match to_int_tuple Kind_3 x with
|
||||
|
|
@ -78,35 +79,56 @@ let to_file ~filename basis =
|
|||
| _ -> assert false
|
||||
in
|
||||
|
||||
let oc = open_out filename in
|
||||
for i=0 to (Array.length basis) - 1 do
|
||||
print_int (Contracted_shell.index basis.(i)) ; print_newline ();
|
||||
for j=0 to i do
|
||||
let n =
|
||||
Basis.size basis
|
||||
and shell =
|
||||
Basis.contracted_shells basis
|
||||
in
|
||||
|
||||
let result = Mat.create n n in
|
||||
for j=0 to (Array.length shell) - 1 do
|
||||
for i=0 to j do
|
||||
(* Compute all the integrals of the class *)
|
||||
let cls =
|
||||
contracted_class basis.(i) basis.(j)
|
||||
contracted_class shell.(i) shell.(j)
|
||||
in
|
||||
|
||||
(* Write the data in the output file *)
|
||||
Array.iteri (fun i_c powers_i ->
|
||||
let i_c = Contracted_shell.index basis.(i) + i_c + 1 in
|
||||
let xi = to_int_tuple powers_i in
|
||||
Array.iteri (fun j_c powers_j ->
|
||||
let j_c = Contracted_shell.index basis.(j) + j_c + 1 in
|
||||
let xj = to_int_tuple powers_j in
|
||||
Array.iteri (fun j_c powers_j ->
|
||||
let j_c = Contracted_shell.index shell.(j) + j_c + 1 in
|
||||
let xj = to_int_tuple powers_j in
|
||||
Array.iteri (fun i_c powers_i ->
|
||||
let i_c = Contracted_shell.index shell.(i) + i_c + 1 in
|
||||
let xi = to_int_tuple powers_i in
|
||||
let key =
|
||||
Zkey.of_int_tuple (Zkey.Six (xi,xj))
|
||||
in
|
||||
let value =
|
||||
try
|
||||
Zmap.find cls key
|
||||
try Zmap.find cls key
|
||||
with Not_found -> failwith "Bug in overlap integrals"
|
||||
in
|
||||
if (abs_float value > cutoff) then
|
||||
Printf.fprintf oc "%4d %4d %20.12e\n"
|
||||
i_c j_c value
|
||||
) (Contracted_shell.powers basis.(j))
|
||||
) (Contracted_shell.powers basis.(i));
|
||||
result.{i_c,j_c} <- value
|
||||
) (Contracted_shell.powers shell.(i));
|
||||
) (Contracted_shell.powers shell.(j))
|
||||
done;
|
||||
done;
|
||||
Mat.detri result;
|
||||
result
|
||||
|
||||
|
||||
|
||||
|
||||
(** Write all overlap integrals to a file *)
|
||||
let to_file ~filename overlap =
|
||||
|
||||
let oc = open_out filename in
|
||||
let n =
|
||||
Mat.dim1 overlap
|
||||
in
|
||||
|
||||
for j=1 to n do
|
||||
for i=1 to j do
|
||||
if (abs_float overlap.{i,j} > cutoff) then
|
||||
Printf.fprintf oc "%4d %4d %20.12e\n" i j overlap.{i,j}
|
||||
done;
|
||||
done;
|
||||
close_out oc
|
||||
|
|
|
|||
|
|
@ -23,6 +23,7 @@ let of_zmt_file ~filename =
|
|||
|> Zmatrix.to_xyz
|
||||
|> Array.map (fun (e,x,y,z) -> (e, Coordinate.of_3_floats x y z ))
|
||||
|
||||
|
||||
let to_string atoms =
|
||||
"
|
||||
Nuclear Coordinates (Angstrom)
|
||||
|
|
@ -49,14 +50,7 @@ let to_string atoms =
|
|||
"
|
||||
|
||||
|
||||
let file : string option ref = ref None
|
||||
|
||||
let set_file f =
|
||||
file := Some f
|
||||
|
||||
let nuclei = lazy(
|
||||
match !file with
|
||||
| None -> failwith "coordinate file not defined"
|
||||
| Some filename -> of_xyz_file ~filename
|
||||
)
|
||||
let of_filename ~filename =
|
||||
of_xyz_file filename
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -2,8 +2,8 @@ Requirements
|
|||
------------
|
||||
|
||||
* gmp : GNU Multiple Precision arithmetic library
|
||||
* zarith : Arbitrary-precision integers
|
||||
* BLAS/LAPACK : Linear algebra
|
||||
* Zarith : Arbitrary-precision integers
|
||||
* LaCaml : LAPACK OCaml interface
|
||||
* SklMl : Parallel skeletons for OCaml
|
||||
|
||||
|
|
|
|||
2
_tags
2
_tags
|
|
@ -1,3 +1,3 @@
|
|||
true: package(str,unix,bigarray,zarith)
|
||||
true: package(str,unix,bigarray,zarith,lacaml)
|
||||
<*.byte> : linkdep(Utils/math_functions.o), custom
|
||||
<*.native>: linkdep(Utils/math_functions.o)
|
||||
|
|
|
|||
|
|
@ -1,10 +1,12 @@
|
|||
let out_file : string option ref = ref None
|
||||
let out_file : string option ref = ref None
|
||||
let basis_file : string option ref = ref None
|
||||
let nuclei_file : string option ref = ref None
|
||||
|
||||
|
||||
let speclist = [
|
||||
( "-b" , Arg.String Basis.set_file ,
|
||||
( "-b" , Arg.String (fun x -> basis_file := Some x),
|
||||
"File containing the atomic basis set") ;
|
||||
( "-c" , Arg.String Nuclei.set_file ,
|
||||
( "-c" , Arg.String (fun x -> nuclei_file := Some x),
|
||||
"File containing the nuclear coordinates") ;
|
||||
( "-o" , Arg.String (fun x -> out_file := Some x) ,
|
||||
"Output file") ;
|
||||
|
|
@ -19,18 +21,31 @@ let run ~out =
|
|||
match out with
|
||||
| None -> raise (Invalid_argument "Output file should be specified with -o")
|
||||
| Some x -> x
|
||||
and basis_file =
|
||||
match !basis_file with
|
||||
| None -> raise (Invalid_argument "Basis set file should be specified with -b")
|
||||
| Some x -> x
|
||||
and nuclei_file =
|
||||
match !nuclei_file with
|
||||
| None -> raise (Invalid_argument "Basis set file should be specified with -c")
|
||||
| Some x -> x
|
||||
in
|
||||
|
||||
let nuclei = Lazy.force Nuclei.nuclei in
|
||||
print_endline @@ Nuclei.to_string nuclei;
|
||||
let s =
|
||||
Simulation.of_filenames ~nuclei:nuclei_file ~basis:basis_file
|
||||
in
|
||||
|
||||
let basis = Lazy.force Basis.basis in
|
||||
print_endline @@ Basis.to_string basis;
|
||||
print_endline @@ Nuclei.to_string s.Simulation.nuclei;
|
||||
print_endline @@ Basis.to_string s.Simulation.basis;
|
||||
|
||||
Overlap.to_file ~filename:(out_file^".overlap") basis;
|
||||
NucInt.to_file ~filename:(out_file^".nuc") basis nuclei;
|
||||
KinInt.to_file ~filename:(out_file^".kin") basis;
|
||||
ERI.to_file ~filename:(out_file^".eri") basis
|
||||
let overlap = Lazy.force s.Simulation.overlap in
|
||||
let eN_ints = Lazy.force s.Simulation.eN_ints in
|
||||
let kin_ints = Lazy.force s.Simulation.kin_ints in
|
||||
let ee_ints = Lazy.force s.Simulation.ee_ints in
|
||||
Overlap.to_file ~filename:(out_file^".overlap") overlap;
|
||||
NucInt.to_file ~filename:(out_file^".nuc") eN_ints;
|
||||
KinInt.to_file ~filename:(out_file^".kin") kin_ints;
|
||||
ERI.to_file ~filename:(out_file^".eri") ee_ints
|
||||
|
||||
|
||||
let () =
|
||||
|
|
|
|||
Loading…
Reference in New Issue