diff --git a/Basis/ContractedShellPair.ml b/Basis/ContractedShellPair.ml index 99f48ab..98476aa 100644 --- a/Basis/ContractedShellPair.ml +++ b/Basis/ContractedShellPair.ml @@ -3,9 +3,6 @@ open Constants 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 = { shell_a : Contracted_shell.t; diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index fed0ff3..0564806 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -45,9 +45,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) | Not_found -> let result = 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 p0 = vrr0_v (m+1) am in + let p0 = vrr0_v (m+1) am in let result = Array.make_matrix np nq 0. in 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; result - +(* and trr_v angMom_a angMom_c = 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 Zmap.add map_2d.(0) key result; result + *) in 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 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 + *) in match v with | None -> 0. diff --git a/Simulation.ml b/Simulation.ml index 2988ba3..0442f9a 100644 --- a/Simulation.ml +++ b/Simulation.ml @@ -12,6 +12,11 @@ type t = { } 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 = Electrons.make ~multiplicity ~charge nuclei in diff --git a/run_integrals.ml b/run_integrals.ml index d5515c9..85472f8 100644 --- a/run_integrals.ml +++ b/run_integrals.ml @@ -13,8 +13,6 @@ let speclist = [ ] let run ~out = - let gc = Gc.get () in - Gc.set { gc with space_overhead = 1000 }; let out_file = match out with | None -> raise (Invalid_argument "Output file should be specified with -o")