LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
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Optimization

This commit is contained in:
Anthony Scemama 2018-02-02 00:04:35 +01:00
parent 9365e69488
commit fb8fff6ee1
5 changed files with 13 additions and 10 deletions
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4
Basis/TwoElectronRR.ml
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@ -92,8 +92,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c angMom_a.(0) angMom_a.(1) angMom_a.(2) angMom_c.(0) angMom_c.(1) angMom_c.(2);
match (totAngMom_a, totAngMom_c) with
| (0,0) -> zero_m_array
| (_,0) -> vrr0 angMom_a totAngMom_a
| (i,0) -> if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
| (_,_) ->
let maxsze = maxm+1 in
@ -190,7 +189,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
in
v1.(0) +. f2 *. v2.(0)
| _ ->
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =

6
Basis/TwoElectronRRVectorized.ml
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@ -92,8 +92,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
match (totAngMom_a, totAngMom_c) with
| (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| (_,0) -> vrr0_v m angMom_a totAngMom_a
| (i,0) -> if (i=0) then
Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
else
vrr0_v m angMom_a totAngMom_a
| (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six

5
Makefile
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@ -38,6 +38,11 @@ doc: qpackage.odocl
$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
ln -s $*.native $*
%.p.native: $(MLFILES) $(MLIFILES) $(MLLFILES) $(MLYFILES)
rm -f -- $*
$(OCAMLBUILD) $*.p.native -use-ocamlfind $(PKGS)
ln -s $*.p.native $*
clean:
rm -rf _build $(ALL_EXE) $(ALL_TESTS) *.native *.byte

6
Utils/Util.ml
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@ -23,7 +23,7 @@ let rec p_gamma a x loggamma_a =
else if x = 0. then 0.
else
let rec pg_loop prev res term k =
if k > 1000. then failwith "p_gamma could not converge."
if k > 1000. then failwith "p_gamma did not converge."
else if prev = res then res
else
let term = term *. x /. (a +. k) in
@ -36,7 +36,7 @@ let rec p_gamma a x loggamma_a =
if x < 1. +. a then 1. -. p_gamma a x loggamma_a
else
let rec qg_loop prev res la lb w k =
if k > 1000. then failwith "q_gamma could not converge."
if k > 1000. then failwith "q_gamma did not converge."
else if prev = res then res
else
let k_inv = 1. /. k in
@ -69,8 +69,6 @@ let rec boys_function ~maxm t =
Array.init (maxm+1) (fun m -> 1. /. float_of_int (m+m+1))
else
let incomplete_gamma ~alpha x =
(* (gamma_float alpha) *. ( Gsl.Sf.gamma_inc_P alpha x )
*)
let gf = gamma_float alpha in
gf *. p_gamma alpha x (log gf)
in

2
_tags
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@ -1,3 +1,3 @@
true: package(str,gsl,zarith)
true: package(str,zarith)
<*.byte> : linkdep(Utils/math_functions.o)
<*.native>: linkdep(Utils/math_functions.o)