LCPQ/QCaml
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Code Releases Activity

Removed TRR

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This commit is contained in:
Anthony Scemama 2018-02-23 00:58:54 +01:00
parent 23389acfc8
commit fd1b05c4ec
4 changed files with 15 additions and 9 deletions
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3
Basis/ContractedShellPair.ml
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@ -3,9 +3,6 @@ open Constants
exception Null_contribution exception Null_contribution
(** Array of shell pairs obtained from combining two contracted shells. The
two integers correspond to the indices of the combined shells.
*)
type t = type t =
{ {
shell_a : Contracted_shell.t; shell_a : Contracted_shell.t;

14
Basis/TwoElectronRRVectorized.ml
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@ -45,9 +45,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Not_found -> | Not_found ->
let result = let result =
let xyz = get_xyz angMom_a in let xyz = get_xyz angMom_a in
let am = Powers.decr xyz angMom_a in let am = Powers.decr xyz angMom_a in
let cab = Coordinate.get xyz center_ab in let cab = Coordinate.get xyz center_ab in
let p0 = vrr0_v (m+1) am in let p0 = vrr0_v (m+1) am in
let result = Array.make_matrix np nq 0. in let result = Array.make_matrix np nq 0. in
begin begin
@ -328,7 +328,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in Zmap.add map_2d.(m) key result; in Zmap.add map_2d.(m) key result;
result result
(*
and trr_v angMom_a angMom_c = and trr_v angMom_a angMom_c =
match (angMom_a.tot, angMom_c.tot) with match (angMom_a.tot, angMom_c.tot) with
@ -453,6 +453,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
Zmap.add map_2d.(0) key result; Zmap.add map_2d.(0) key result;
result result
*)
in in
let sum matrix = let sum matrix =
@ -461,8 +462,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let vrr_v a b = let vrr_v a b =
let v = let v =
if Array.length zero_m_array < 6 then vrr_v 0 a b (*
if Array.length zero_m_array < 10 then
*)
vrr_v 0 a b
(*
else trr_v a b else trr_v a b
*)
in in
match v with match v with
| None -> 0. | None -> 0.

5
Simulation.ml
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@ -12,6 +12,11 @@ type t = {
} }
let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis = let make ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis =
(* Tune Garbage Collector *)
let gc = Gc.get () in
Gc.set { gc with space_overhead = 1000 };
let electrons = let electrons =
Electrons.make ~multiplicity ~charge nuclei Electrons.make ~multiplicity ~charge nuclei
in in

2
run_integrals.ml
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@ -13,8 +13,6 @@ let speclist = [
] ]
let run ~out = let run ~out =
let gc = Gc.get () in
Gc.set { gc with space_overhead = 1000 };
let out_file = let out_file =
match out with match out with
| None -> raise (Invalid_argument "Output file should be specified with -o") | None -> raise (Invalid_argument "Output file should be specified with -o")