diff --git a/Basis/ERI.ml b/Basis/ERI.ml index 8fe2cb0..0d9b6df 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -169,6 +169,7 @@ let of_basis basis = contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q in + (* Write the data in the output file *) Array.iteri (fun i_c powers_i -> let i_c = (Contracted_shell.index shell.(i)) + i_c + 1 in diff --git a/Basis/ERI_parallel.ml b/Basis/ERI_parallel.ml new file mode 100644 index 0000000..9d66654 --- /dev/null +++ b/Basis/ERI_parallel.ml @@ -0,0 +1,262 @@ +(** Electron-electron repulsion integrals *) + +open Util +open Constants +open Bigarray + +type t = (float, float32_elt, fortran_layout) Genarray.t + +(* Input type *) +type input_data = + { + i : int; + j : int; + shell_pairs : ContractedShellPair.t array array ; + schwartz : (float Zmap.t * float) array array; + cutoff : float + } + +(* Output type *) + +type output_integral = (* *) + { + i1 : int ; (* Function i for electron 1 *) + j2 : int ; (* Function j for electron 2 *) + k1 : int ; (* Function k for electron 1 *) + l2 : int ; (* Function l for electron 2 *) + swap : bool ; (* If true, Compute (kl|ij) instead of (ij|kl) *) + cls : float Zmap.t; + } + +type output_data = output_integral list + + +(** (00|00)^m : Fundamental electron repulsion integral + $ \int \int \phi_p(r1) 1/r_{12} \phi_q(r2) dr_1 dr_2 $ + + maxm : Maximum total angular momentum + expo_pq_inv : $1./p + 1/q$ where $p$ and $q$ are the exponents of + $\phi_p$ and $\phi_q$ + norm_pq_sq : square of the distance between the centers of $\phi_p$ + and $\phi_q$ +*) + +let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq = + let exp_pq = 1. /. expo_pq_inv in + let t = norm_pq_sq *. exp_pq in + let f = two_over_sq_pi *. (sqrt exp_pq) in + let result = boys_function ~maxm t in + let rec aux accu k = function + | 0 -> result.(k) <- result.(k) *. accu + | l -> + begin + result.(k) <- result.(k) *. accu; + let new_accu = -. accu *. exp_pq in + aux new_accu (k+1) (l-1) + end + in + aux f 0 maxm; + result + + +(** Compute all the integrals of a contracted class when shell pairs are not yet available *) +let contracted_class shell_a shell_b shell_c shell_d : float Zmap.t = + TwoElectronRR.contracted_class ~zero_m shell_a shell_b shell_c shell_d + + +(** Compute all the integrals of a contracted class *) +let contracted_class_shell_pairs_vec ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = + TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q + + +(** Compute all the integrals of a contracted class *) +let contracted_class_shell_pairs ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = + TwoElectronRR.contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q + + +(** Creates the input data structure from the basis set. *) +let make_input basis = + + let shell = Basis.contracted_shells basis in + + (* Pre-compute all shell pairs *) + let shell_pairs = + ContractedShellPair.shell_pairs shell + in + + (* Pre-compute diagonal integrals for Schwartz screening *) + let t0 = Unix.gettimeofday () in + + let schwartz = + Array.map (fun pair_array -> + Array.map (fun pair -> + let cls = contracted_class_shell_pairs pair pair in + let m = Zmap.fold (fun _ value accu -> + max (abs_float value) accu) cls 0. + in (cls, m) + ) pair_array + ) shell_pairs + in + + (* Count number of significant shell pairs. *) + let icount = ref 0 in + for i=0 to (Array.length shell) - 1 do + print_int (Contracted_shell.index shell.(i)) ; 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 computed in %f seconds\n" !icount (Unix.gettimeofday () -. t0); + + List.init (Array.length shell) (fun i -> + List.init (i+1) (fun j -> + { i ; j ; shell_pairs ; schwartz ; cutoff } ) ) + |> List.fold_left List.rev_append [] + + + +exception NullIntegral + +let slave_job { i ; j ; shell_pairs ; schwartz ; cutoff} = + + let shell_p = shell_pairs.(i).(j) in + let schwartz_p, schwartz_p_max = schwartz.(i).(j) in + if schwartz_p_max < cutoff then [] else + let schwartz_cutoff = cutoff *. cutoff in + let sp = shell_p.ContractedShellPair.shell_pairs in + + let f k l = + let schwartz_q, schwartz_q_max = schwartz.(k).(l) in + if schwartz_p_max *. schwartz_q_max < schwartz_cutoff then + raise NullIntegral; + + let shell_q = shell_pairs.(k).(l) in + let sq = shell_q.ContractedShellPair.shell_pairs in + + let swap = Array.length sp > Array.length sq in + + (* Compute all the integrals of the class *) + let cls = + if swap then + if Array.length sp + Array.length sq = 2 then + contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p + else + contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p + else + if Array.length sp + Array.length sq = 2 then + contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q + else + contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q + in + { i1=i ; j2=k ; k1=j ; l2=l ; swap ; cls } + in + let rec loop accu k l = + match k, l with + | -1, -1 -> accu + | k, -1 -> loop accu (k-1) (k-1) + | k, l -> + let new_accu = + let _, schwartz_q_max = schwartz.(k).(l) in + if schwartz_p_max *. schwartz_q_max > schwartz_cutoff then + f k l :: accu + else accu + in + loop new_accu k (l-1) + in + loop [] i i + + +let of_basis basis = + + let shell = Basis.contracted_shells basis in + + (* 4D data initialization *) + let eri_array = + let n = Basis.size basis in + Genarray.create Float32 fortran_layout [| n ; n ; n ; n|] + in + Genarray.fill eri_array 0.; + + (* Compute ERIs *) + + let to_int_tuple x = + let open Zkey in + match to_int_tuple Kind_3 x with + | Three x -> x + | _ -> assert false + in + + let t0 = Unix.gettimeofday () in + let inn = ref 0 in + let out = ref 0 in + + make_input basis + |> List.map slave_job + |> List.iter (fun output_ij -> + List.iter (fun { i1=i ; j2=k ; k1=j ; l2=l ; swap ; cls } -> + + 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 + 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 k_c powers_k -> + let k_c = (Contracted_shell.index shell.(k)) + k_c + 1 in + let xk = to_int_tuple powers_k in + Array.iteri (fun l_c powers_l -> + let l_c = (Contracted_shell.index shell.(l)) + l_c + 1 in + let xl = to_int_tuple powers_l in + let key = + if swap then + Zkey.of_int_tuple (Zkey.Twelve (xk,xl,xi,xj)) + else + Zkey.of_int_tuple (Zkey.Twelve (xi,xj,xk,xl)) + in + let value = + Zmap.find cls key + in + eri_array.{i_c,k_c,j_c,l_c} <- value; + eri_array.{j_c,k_c,i_c,l_c} <- value; + eri_array.{i_c,l_c,j_c,k_c} <- value; + eri_array.{j_c,l_c,i_c,k_c} <- value; + eri_array.{k_c,i_c,l_c,j_c} <- value; + eri_array.{k_c,j_c,l_c,i_c} <- value; + eri_array.{l_c,i_c,k_c,j_c} <- value; + eri_array.{l_c,j_c,k_c,i_c} <- value; + if (abs_float value > cutoff) then + (inn := !inn + 1; + ) + else + out := !out + 1; + ) (Contracted_shell.powers shell.(l)) + ) (Contracted_shell.powers shell.(k)) + ) (Contracted_shell.powers shell.(j)) + ) (Contracted_shell.powers shell.(i)); + ) output_ij + ); + Printf.printf "In: %d Out:%d\n" !inn !out ; + Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0); + eri_array + + +(** Write all integrals to a file with the convention *) +let to_file ~filename eri_array = + let oc = open_out filename in + (* Print ERIs *) + for l_c=1 to (Genarray.nth_dim eri_array 3) do + for k_c=1 to l_c do + for j_c=1 to l_c do + for i_c=1 to k_c do + let value = eri_array.{i_c,j_c,k_c,l_c} in + if (abs_float value > cutoff) then + Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c j_c k_c l_c value; + done; + done; + done; + done; + close_out oc + + diff --git a/Utils/Coordinate.ml b/Utils/Coordinate.ml index 9daa642..52ed5e2 100644 --- a/Utils/Coordinate.ml +++ b/Utils/Coordinate.ml @@ -5,6 +5,7 @@ type t = bohr type axis = X | Y | Z + let a_to_b a = Constants.a0_inv *. a let b_to_a b = Constants.a0 *. b