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Fixed overflow in Boys function

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This commit is contained in:
Anthony Scemama 2018-06-27 13:13:59 +02:00
parent 8e4173bc6e
commit e4a3e1da97
10 changed files with 103 additions and 61 deletions
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42
Basis/ERI.ml
View File

@ -38,6 +38,10 @@ let cutoff = integrals_cutoff
*)
let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
assert (expo_pq_inv <> 0.);
let norm_pq_sq =
if norm_pq_sq > integrals_cutoff then norm_pq_sq else 0.
in
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
@ -124,7 +128,7 @@ let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls
let xl = to_powers powers_l in
let key = Zkey.of_powers_twelve xi xj xk xl in
let value = Zmap.find cls key in
set_chem data i_c j_c k_c l_c value;
set_chem data i_c j_c k_c l_c value
) (Cs.zkey_array (Csp.shell_b shell_q))
) (Cs.zkey_array (Csp.shell_a shell_q))
) (Cs.zkey_array (Csp.shell_b shell_p))
@ -135,7 +139,7 @@ let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls
let of_basis_serial basis =
let of_basis basis =
let n = Bs.size basis
and shell = Bs.contracted_shells basis
@ -188,8 +192,11 @@ let of_basis_serial basis =
in
match cspc with
| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
store_class ~cutoff eri_array cspc cls
| Some cspc ->
let cls =
class_of_contracted_shell_pair_couple cspc
in
store_class ~cutoff eri_array cspc cls
| None -> ()
) shell_pairs
with Exit -> ()
@ -199,7 +206,7 @@ let of_basis_serial basis =
(*
let of_basis_parallel basis =
let store_class ?(cutoff=integrals_cutoff) push_socket contracted_shell_pair_couple cls =
@ -256,7 +263,7 @@ let of_basis_parallel basis =
|> filter_contracted_shell_pairs ~cutoff
in
Printf.printf "%d significant shell pairs computed in %f seconds\n"
Printf.printf "%d significant shell pairs computed in %f seconds\n%!"
(List.length shell_pairs) (Unix.gettimeofday () -. t0);
@ -265,20 +272,29 @@ let of_basis_parallel basis =
let zmq_addr = Printf.sprintf "ipc://%d" (Unix.getpid ()) in
let () =
let zmq_port = 12345 in
begin
match Unix.fork () with
| 0 -> Printf.printf "pouet\n%!"
| pid -> Printf.printf "coucou\n%!"
end;
begin
match Unix.fork () with
| 0 -> begin
let zmq_addr = Printf.sprintf "tcp://localhost:%d" zmq_port in
let zmq = ref None in
Printf.printf "PID %d OK\n%!" 0;
Parmap.pariter ~chunksize:1
~init:(fun _ ->
~init:(fun rank ->
let zmq_context =
Zmq.Context.create ()
in
let push_socket =
Zmq.Socket.create zmq_context Zmq.Socket.push
in
Printf.printf "Init %d OK\n%!" rank;
Zmq.Socket.connect push_socket zmq_addr;
zmq := Some (zmq_context, push_socket)
)
@ -341,6 +357,8 @@ let of_basis_parallel basis =
end
| pid -> begin
Printf.printf "PID %d OK\n%!" pid;
let zmq_addr = Printf.sprintf "tcp://*:%d" zmq_port in
let zmq_context =
Zmq.Context.create ()
in
@ -364,10 +382,8 @@ let of_basis_parallel basis =
Zmq.Context.terminate zmq_context;
ignore (Unix.wait ())
end
in
end;
Printf.printf "Computed ERIs in %f seconds\n%!" (Unix.gettimeofday () -. t0);
eri_array
*)
let of_basis = of_basis_parallel

3
Basis/TwoElectronRRVectorized.ml
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@ -631,7 +631,8 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
in
zero_m_array.(0)
with NullQuartet -> 0.
) in
)
in
Mat.gemm_trace zm_array coef
with (Invalid_argument _) -> 0.
end

9
INSTALL.md
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@ -21,15 +21,6 @@ export LACAML_LIBS="-L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_rt -lpthr
opam install lacaml
```
# Parmap
Multicore library.
```bash
opam install parmap
```
# odoc-ltxhtml
This plugin allows to embed equations in the documentation generated by Ocamldoc.

12
SCF/Fock.ml
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@ -1,6 +1,7 @@
open Lacaml.D
open Simulation
open Constants
open Util
type t =
@ -61,6 +62,15 @@ let make ~density ao_basis =
let m_J = Mat.of_array m_J
and m_K = Mat.of_array m_K
in
{ fock = Mat.add m_Hc @@ Mat.add m_J m_K ;
{ fock = Mat.add m_Hc (Mat.add m_J m_K) ;
core = m_Hc ; coulomb = m_J ; exchange = m_K }
let pp_fock ppf a =
Format.fprintf ppf "@[<2>";
Format.fprintf ppf "@[ Fock matrix:@[<2>@[%a@]@.]@]" pp_matrix a.fock;
Format.fprintf ppf "@[ Core Hamiltonian:@[<2>@[%a@]@.]@]" pp_matrix a.core;
Format.fprintf ppf "@[ Coulomb matrix:@[<2>@[%a@]@.]@]" pp_matrix a.coulomb;
Format.fprintf ppf "@[ Exchange matrix:@[<2>@[%a@]@.]@]" pp_matrix a.exchange;
Format.fprintf ppf "@]"

4
SCF/Guess.ml
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@ -33,7 +33,9 @@ let huckel_guess ao_basis =
function
| 0 -> invalid_arg "Huckel guess needs a non-zero number of occupied MOs."
| nocc ->
let m_F = (Fock.make ~density:(gemm ~alpha:2. ~transb:`T ~k:nocc m_X m_X) ao_basis).Fock.fock in
let density = gemm ~alpha:2. ~transb:`T ~k:nocc m_X m_X in
let fock = Fock.make ~density ao_basis in
let m_F = fock.Fock.fock in
for j=1 to ao_num do
for i=1 to ao_num do
if (i <> j) then

2
Utils/DIIS.mli
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@ -19,7 +19,7 @@ with a Langrange multiplier {% $\lambda$ %}.
{%
\begin{align*}
\mathcal{L} & = ||\sum_i c_i \mathbf{e}_i||^2 - \lambda \left(\sum_i c_i - 1\right) \\
& = \sum_{ij} c_i c_j B_{ij} - \lambda \left(\sum_i c_i - 1\right)
& = \sum_{ij} c_i c_j B_{ij} - \lambda \left(\sum_{i=1}^m c_i - 1\right)
\end{align*}
%}
with

18
Utils/FourIdxStorage.ml
View File

@ -104,11 +104,21 @@ let increment_four_index ~r1 ~r2 ~value t =
in
Hashtbl.replace a key (old_value +. value)
let get ~r1 ~r2 =
get_four_index ~r1 ~r2
let get ~r1 ~r2 a =
get_four_index ~r1 ~r2 a
let set ~r1 ~r2 =
set_four_index ~r1 ~r2
let set ~r1 ~r2 ~value =
match classify_float value with
| FP_normal -> set_four_index ~r1 ~r2 ~value
| FP_zero
| FP_subnormal -> fun _ -> ()
| FP_infinite
| FP_nan ->
let msg =
Printf.sprintf "FourIdxStorage.ml : set : r1 = (%d,%d) ; r2 = (%d,%d)"
r1.first r1.second r2.first r2.second
in
raise (Invalid_argument msg)
let increment ~r1 ~r2 =
increment_four_index ~r1 ~r2

68
Utils/Util.ml
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@ -133,6 +133,9 @@ let boys_function ~maxm t =
let result =
Array.init (maxm+1) (fun m -> 1. /. float_of_int (2*m+1))
in
(*
assert (abs_float t > 1.e-10);
*)
if t <> 0. then
begin
let fmax =
@ -140,7 +143,12 @@ let boys_function ~maxm t =
let n = float_of_int maxm in
let dm = 0.5 +. n in
let f = (pow t_inv (maxm+maxm+1) ) in
(incomplete_gamma dm t) *. 0.5 *. f
match classify_float f with
| FP_zero
| FP_subnormal
| FP_normal ->
(incomplete_gamma dm t) *. 0.5 *. f
| _ -> invalid_arg "zero_m overflow"
in
let emt = exp (-. t) in
result.(maxm) <- fmax;
@ -199,34 +207,6 @@ let canonical_ortho ?thresh:(thresh=1.e-6) ~overlap c =
gemm c u
let string_of_matrix m =
let open Lacaml.Io in
let rows = Mat.dim1 m
and cols = Mat.dim2 m
in
let rec aux accu first last =
if (first > last) then String.concat "\n" (List.rev accu)
else
let nw =
Format.asprintf "\n\n %a\n" (Lacaml.Io.pp_lfmat
~row_labels:
(Array.init rows (fun i -> Printf.sprintf "%d " (i + 1)))
~col_labels:
(Array.init (min 5 (cols-first+1)) (fun i -> Printf.sprintf "-- %d --" (i + first) ))
~print_right:false
~print_foot:false
() ) (lacpy ~ac:first ~n:(min 5 (cols-first+1)) m)
in
aux (nw :: accu) (first+5) last
in
aux [] 1 cols
let debug_matrix name a =
Printf.printf "%s =\n%s\n" name (string_of_matrix a)
(** {2 Printers} *)
@ -250,3 +230,33 @@ let pp_float_2darray_size ppf a =
Array.iter (fun f -> Format.fprintf ppf "@[%a@]@ " pp_float_array_size f) a;
Format.fprintf ppf "]@]@]"
let pp_matrix ppf m =
let open Lacaml.Io in
let rows = Mat.dim1 m
and cols = Mat.dim2 m
in
let rec aux first last =
if (first <= last) then begin
Format.fprintf ppf "@[\n\n %a@]@ " (Lacaml.Io.pp_lfmat
~row_labels:
(Array.init rows (fun i -> Printf.sprintf "%d " (i + 1)))
~col_labels:
(Array.init (min 5 (cols-first+1)) (fun i -> Printf.sprintf "-- %d --" (i + first) ))
~print_right:false
~print_foot:false
() ) (lacpy ~ac:first ~n:(min 5 (cols-first+1)) m);
aux (first+5) last
end
in
aux 1 cols
let string_of_matrix m =
Format.asprintf "%a" pp_matrix m
let debug_matrix name a =
Format.printf "@[%s =\n@[%a@]@]@ " name pp_matrix a

2
Utils/Util.mli
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@ -122,3 +122,5 @@ val pp_float_2darray : Format.formatter -> float array array -> unit
]}
*)
val pp_matrix : Format.formatter -> Lacaml.D.mat -> unit

2
_tags
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@ -1,4 +1,4 @@
true: package(str,unix,bigarray,lacaml,parmap,zmq)
true: package(str,unix,bigarray,lacaml)
<*.byte> : linkdep(Utils/math_functions.o), custom
<*.native>: linkdep(Utils/math_functions.o)
<odoc-ltxhtml>: not_hygienic