diff --git a/Basis/AOBasis.ml b/Basis/AOBasis.ml index 83b678b..fa2cd0b 100644 --- a/Basis/AOBasis.ml +++ b/Basis/AOBasis.ml @@ -3,26 +3,28 @@ open Util type t = { - basis : Basis.t ; - overlap : Overlap.t lazy_t; - ortho : Orthonormalization.t lazy_t; - eN_ints : NucInt.t lazy_t; - kin_ints : KinInt.t lazy_t; - ee_ints : ERI.t lazy_t; - f12_ints : F12.t lazy_t; - f12_over_r12_ints : ScreenedERI.t lazy_t; - cartesian : bool; + basis : Basis.t ; + overlap : Overlap.t lazy_t; + ortho : Orthonormalization.t lazy_t; + eN_ints : NucInt.t lazy_t; + kin_ints : KinInt.t lazy_t; + ee_ints : ERI.t lazy_t; + ee_lr_ints : ERI_lr.t lazy_t; + f12_ints : F12.t lazy_t; + f12_over_r12_ints : ScreenedERI.t lazy_t; + cartesian : bool ; } -let basis t = t.basis -let overlap t = Lazy.force t.overlap -let ortho t = Lazy.force t.ortho -let eN_ints t = Lazy.force t.eN_ints -let kin_ints t = Lazy.force t.kin_ints -let ee_ints t = Lazy.force t.ee_ints -let f12_ints t = Lazy.force t.f12_ints +let basis t = t.basis +let overlap t = Lazy.force t.overlap +let ortho t = Lazy.force t.ortho +let eN_ints t = Lazy.force t.eN_ints +let kin_ints t = Lazy.force t.kin_ints +let ee_ints t = Lazy.force t.ee_ints +let ee_lr_ints t = Lazy.force t.ee_lr_ints +let f12_ints t = Lazy.force t.f12_ints let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints -let cartesian t = t.cartesian +let cartesian t = t.cartesian @@ -48,45 +50,58 @@ let make ~cartesian ~basis ?f12 nuclei = ERI.of_basis basis ) in + let ee_lr_ints = lazy ( + ERI_lr.of_basis basis + ) in + let f12_ints = lazy ( - F12.of_basis basis + F12.of_basis basis ) in let f12_over_r12_ints = lazy ( ScreenedERI.of_basis basis ) in - { basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ; f12_ints ; f12_over_r12_ints ; - cartesian ; + { basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ; + ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian ; } -let test_case t = +let test_case name t = let check_matrix title a r = let a = Mat.to_array a in - Array.iteri (fun i x -> - let message = - Printf.sprintf "%s line %d" title i - in - Alcotest.(check (array (float 1.e-10))) message a.(i) x - ) (Mat.to_array r) + Mat.to_array r + |> Array.iteri (fun i x -> + let message = + Printf.sprintf "%s line %d" title i + in + Alcotest.(check (array (float 1.e-10))) message a.(i) x + ) in let check_eri title a r = let f { ERI.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } = - (i_r1, (j_r2, (k_r1, (l_r2, value)))) + (i_r1, (j_r2, (k_r1, (l_r2, value)))) in - let a = ERI.to_list a |> List.map f - and r = ERI.to_list r |> List.map f + let a = ERI.to_list a |> List.rev_map f |> List.rev in + let r = ERI.to_list r |> List.rev_map f |> List.rev in + Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI" a r + in + + let check_eri_lr title a r = + let f { ERI_lr.i_r1 ; j_r2 ; k_r1 ; l_r2 ; value } = + (i_r1, (j_r2, (k_r1, (l_r2, value)))) in - Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-12))))))) "ERI" a r + let a = ERI_lr.to_list a |> List.rev_map f |> List.rev in + let r = ERI_lr.to_list r |> List.rev_map f |> List.rev in + Alcotest.(check (list (pair int (pair int (pair int (pair int (float 1.e-10))))))) "ERI_lr" a r in let test_overlap () = let reference = - sym_matrix_of_file "test_files/ao_overlap.ref" + sym_matrix_of_file ("test_files/"^name^"_overlap.ref") in let overlap = Lazy.force t.overlap |> Overlap.matrix @@ -96,7 +111,7 @@ let test_case t = let test_eN_ints () = let reference = - sym_matrix_of_file "test_files/ao_nuc.ref" + sym_matrix_of_file ("test_files/"^name^"_nuc.ref") in let eN_ints = Lazy.force t.eN_ints |> NucInt.matrix @@ -106,7 +121,7 @@ let test_case t = let test_kin_ints () = let reference = - sym_matrix_of_file "test_files/ao_kin.ref" + sym_matrix_of_file ("test_files/"^name^"_kin.ref") in let kin_ints = Lazy.force t.kin_ints |> KinInt.matrix @@ -116,19 +131,32 @@ let test_case t = let test_ee_ints () = let reference = - ERI.of_file "test_files/ao_eri.ref" ~sparsity:`Dense ~size:(Basis.size t.basis) + ERI.of_file ("test_files/"^name^"_eri.ref") ~sparsity:`Dense ~size:(Basis.size t.basis) in let ee_ints = - Lazy.force t.ee_ints + Lazy.force t.ee_ints in check_eri "ee_ints" ee_ints reference + ; + in + + let test_ee_lr_ints () = + let reference = + ERI_lr.of_file ("test_files/"^name^"_eri_lr.ref") ~sparsity:`Dense + ~size:(Basis.size t.basis) + in + let ee_lr_ints = + Lazy.force t.ee_lr_ints + in + check_eri_lr "ee_lr_ints" ee_lr_ints reference in [ - "Overlap", `Quick, test_overlap; - "eN_ints", `Quick, test_eN_ints; - "kin_ints", `Quick, test_kin_ints; - "ee_ints", `Quick, test_ee_ints; + "Overlap", `Quick, test_overlap; + "eN_ints", `Quick, test_eN_ints; + "kin_ints", `Quick, test_kin_ints; + "ee_ints", `Quick, test_ee_ints; + "ee_lr_ints", `Quick, test_ee_lr_ints; ] diff --git a/Basis/AOBasis.mli b/Basis/AOBasis.mli index 0ad81c5..328bf4d 100644 --- a/Basis/AOBasis.mli +++ b/Basis/AOBasis.mli @@ -1,31 +1,34 @@ (** Data structure for Atomic Orbitals. *) -type t +type t (** {1 Accessors} *) -val basis : t -> Basis.t +val basis : t -> Basis.t (** One-electron basis set *) -val overlap : t -> Overlap.t +val overlap : t -> Overlap.t (** Overlap matrix *) -val ortho : t -> Orthonormalization.t +val ortho : t -> Orthonormalization.t (** Orthonormalization matrix of the overlap *) -val eN_ints : t -> NucInt.t +val eN_ints : t -> NucInt.t (** Electron-nucleus potential integrals *) -val ee_ints : t -> ERI.t +val ee_ints : t -> ERI.t (** Electron-electron potential integrals *) -val f12_ints : t -> F12.t +val ee_lr_ints : t -> ERI_lr.t +(** Electron-electron long-range potential integrals *) + +val f12_ints : t -> F12.t (** Electron-electron potential integrals *) -val kin_ints : t -> KinInt.t +val kin_ints : t -> KinInt.t (** Kinetic energy integrals *) -val cartesian : t -> bool +val cartesian : t -> bool (** If true, use cartesian Gaussians (6d, 10f, ...) *) @@ -38,4 +41,4 @@ val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t -> (** {2 Tests} *) -val test_case : t -> unit Alcotest.test_case list +val test_case : string -> t -> unit Alcotest.test_case list diff --git a/Basis/AtomicShellPair.ml b/Basis/AtomicShellPair.ml index db7b242..40a67ef 100644 --- a/Basis/AtomicShellPair.ml +++ b/Basis/AtomicShellPair.ml @@ -26,7 +26,7 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b = in let contracted_shell_pairs = - List.map (fun s_a -> + List.concat_map (fun s_a -> List.map (fun s_b -> if Cs.index s_b <= Cs.index s_a then Csp.make ~cutoff s_a s_b @@ -34,7 +34,6 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b = None ) l_b ) l_a - |> List.concat |> list_some in match contracted_shell_pairs with diff --git a/Basis/AtomicShellPairCouple.ml b/Basis/AtomicShellPairCouple.ml index c993a1a..8636401 100644 --- a/Basis/AtomicShellPairCouple.ml +++ b/Basis/AtomicShellPairCouple.ml @@ -28,12 +28,11 @@ let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q = and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q in let contracted_shell_pair_couples = - List.map (fun ap_ab -> + List.concat_map (fun ap_ab -> List.map (fun ap_cd -> ContractedShellPairCouple.make ~cutoff ap_ab ap_cd ) (Asp.contracted_shell_pairs atomic_shell_pair_q) ) (Asp.contracted_shell_pairs atomic_shell_pair_p) - |> List.concat |> list_some in match contracted_shell_pair_couples with diff --git a/Basis/ContractedShellPairCouple.ml b/Basis/ContractedShellPairCouple.ml index f371e5b..88f3891 100644 --- a/Basis/ContractedShellPairCouple.ml +++ b/Basis/ContractedShellPairCouple.ml @@ -29,14 +29,13 @@ let make ?(cutoff=Constants.epsilon) shell_pair_p shell_pair_q = in let cutoff = 1.e-3 *. cutoff in let coefs_and_shell_pair_couples = - List.map (fun (c_ab, sp_ab) -> + List.concat_map (fun (c_ab, sp_ab) -> List.map (fun (c_cd, sp_cd) -> let coef_prod = c_ab *. c_cd in if abs_float coef_prod < cutoff then None else Some (coef_prod, Pspc.make sp_ab sp_cd) ) (Csp.coefs_and_shell_pairs shell_pair_q) ) (Csp.coefs_and_shell_pairs shell_pair_p) - |> List.concat |> list_some in match coefs_and_shell_pair_couples with diff --git a/Basis/ERI.ml b/Basis/ERI.ml index 1462d74..39dc59f 100644 --- a/Basis/ERI.ml +++ b/Basis/ERI.ml @@ -15,10 +15,10 @@ module T = struct let zero_m z = let expo_pq_inv = z.expo_p_inv +. z.expo_q_inv in assert (expo_pq_inv <> 0.); - let exp_pq = 1. /. expo_pq_inv in + let expo_pq = 1. /. expo_pq_inv in let t = if z.norm_pq_sq > integrals_cutoff then - z.norm_pq_sq *. exp_pq + z.norm_pq_sq *. expo_pq else 0. in let maxm = z.maxm in @@ -28,11 +28,11 @@ module T = struct | l -> begin result.(k) <- result.(k) *. accu; - let new_accu = -. accu *. exp_pq in + let new_accu = -. accu *. expo_pq in (aux [@tailcall]) new_accu (k+1) (l-1) end in - let f = two_over_sq_pi *. (sqrt exp_pq) in + let f = two_over_sq_pi *. (sqrt expo_pq) in aux f 0 maxm; result diff --git a/Basis/TwoElectronIntegrals.ml b/Basis/TwoElectronIntegrals.ml index 4fe99b1..236bff0 100644 --- a/Basis/TwoElectronIntegrals.ml +++ b/Basis/TwoElectronIntegrals.ml @@ -24,7 +24,7 @@ module Make(T : TwoEI_structure) = struct let class_of_contracted_shell_pair_couple = T.class_of_contracted_shell_pair_couple let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs = - List.map (fun pair -> + List.rev_map (fun pair -> match Cspc.make ~cutoff pair pair with | Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in @@ -33,20 +33,20 @@ module Make(T : TwoEI_structure) = struct | None -> (pair, -1.) ) shell_pairs |> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff) - |> List.map fst + |> List.rev_map fst (* TODO let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_couples = - List.map (fun pair -> + List.rev_map (fun pair -> let cls = class_of_contracted_shell_pairs pair pair in (pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. ) ) shell_pairs |> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff) - |> List.map fst + |> List.rev_map fst *) diff --git a/Basis/TwoElectronRR.ml b/Basis/TwoElectronRR.ml index ebc73b6..62b5fd3 100644 --- a/Basis/TwoElectronRR.ml +++ b/Basis/TwoElectronRR.ml @@ -301,7 +301,7 @@ let rec hvrr_two_e -let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t = +let contracted_class_shell_pair_couple ~zero_m ?mu_erf shell_pair_couple : float Zmap.t = let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in @@ -340,12 +340,11 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t let norm_pq_sq = Co.dot center_pq center_pq in let expo_p_inv = Psp.exponent_inv sp_ab in let expo_q_inv = Psp.exponent_inv sp_cd in - let normalization = Psp.normalization sp_ab *. Psp.normalization sp_cd in - let zero = Zp.zero zero_m in + let zero = Zp.zero ?mu_erf zero_m in let zero_m_array = zero_m { zero with maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; - center_pq ; center_pa ; center_qc ; normalization ; + center_pq ; center_pa ; center_qc ; } in @@ -412,7 +411,7 @@ let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t -let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple : float Zmap.t = +let contracted_class_atomic_shell_pair_couple ~zero_m ?mu_erf atomic_shell_pair_couple : float Zmap.t = let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in @@ -454,13 +453,12 @@ let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple : let center_pa = Psp.center_minus_a sp_ab in let norm_pq_sq = Co.dot center_pq center_pq in let expo_q_inv = Psp.exponent_inv sp_cd in - let normalization = Psp.normalization sp_ab *. Psp.normalization sp_cd in - let zero = Zp.zero zero_m in + let zero = Zp.zero ?mu_erf zero_m in let zero_m_array = zero_m { zero with maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; - center_pq ; center_pa ; center_qc ; normalization ; + center_pq ; center_pa ; center_qc ; } in diff --git a/Basis/TwoElectronRRVectorized.ml b/Basis/TwoElectronRRVectorized.ml index 293f45c..4442f51 100644 --- a/Basis/TwoElectronRRVectorized.ml +++ b/Basis/TwoElectronRRVectorized.ml @@ -24,7 +24,7 @@ let at_least_one_valid arr = Array.iter (fun x -> if (abs_float x > cutoff) then raise Found) arr ; false with Found -> true -type fou_idx_intermediate = +type four_idx_intermediate = { expo_b : float array; expo_d : float array; @@ -577,7 +577,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d) -let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = +let contracted_class_shell_pairs ~zero_m ?mu_erf ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t = let sp = Csp.shell_pairs shell_p and sq = Csp.shell_pairs shell_q @@ -651,16 +651,13 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q let norm_pq_sq = Co.dot center_pq center_pq in - let normalization = Psp.normalization sp.(i-1) *. - Psp.normalization sq.(i-1) - in - let zero = Zp.zero zero_m in + let zero = Zp.zero ?mu_erf zero_m in let zero_m_array = zero_m {zero with expo_p_inv ; expo_q_inv ; norm_pq_sq ; - center_pq ; center_pa ; center_qc ; normalization ; + center_pq ; center_pa ; center_qc ; } in zero_m_array.(0) @@ -786,15 +783,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q let norm_pq_sq = x *. x +. y *. y +. z *. z in - let normalization = Psp.normalization shell_ab *. - Psp.normalization shell_cd - in - let zero = Zp.zero zero_m in + let zero = Zp.zero ?mu_erf zero_m in zero_m {zero with maxm ; expo_p_inv ; expo_q_inv ; norm_pq_sq ; center_pq = Coordinate.make Coordinate.{x ; y ; z} ; center_pa ; center_qc = center_qc_tmp.(cd) ; - normalization ; } ) sq in diff --git a/Basis/Zero_m_parameters.ml b/Basis/Zero_m_parameters.ml index d19ef6c..b5e1bdf 100644 --- a/Basis/Zero_m_parameters.ml +++ b/Basis/Zero_m_parameters.ml @@ -3,25 +3,27 @@ type t = expo_p_inv : float ; expo_q_inv : float ; norm_pq_sq : float ; - normalization : float ; maxm : int ; center_pq : Coordinate.t ; center_pa : Coordinate.t ; center_qc : Coordinate.t ; f12_factor : F12factor.t option; + mu_erf : float option; zero_m_func : t -> float array ; } -let zero ?f12_factor zero_m_func = +let zero ?f12_factor ?mu_erf zero_m_func = { zero_m_func ; f12_factor ; + mu_erf; maxm=0 ; expo_p_inv = 0.; expo_q_inv = 0.; norm_pq_sq = 0.; - normalization = 0.; center_pq = Coordinate.zero ; center_pa = Coordinate.zero ; center_qc = Coordinate.zero ; } + + diff --git a/CI/CI.ml b/CI/CI.ml index 3afd07c..42f7086 100644 --- a/CI/CI.ml +++ b/CI/CI.ml @@ -97,10 +97,12 @@ let create_matrix_arbitrary f det_space = in let singles = List.filter (fun (i,d,det_j) -> d < 2) doubles - |> List.map (fun (i,_,det_j) -> (i,det_j)) + |> List.rev_map (fun (i,_,det_j) -> (i,det_j)) + |> List.rev in let doubles = - List.map (fun (i,_,det_j) -> (i,det_j)) doubles + List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles + |> List.rev in (singles, doubles) ) det_beta @@ -262,10 +264,12 @@ let create_matrix_spin ?(nmax=2) f det_space = in let singles = List.filter (fun (i,d,det_j) -> d < 2) doubles - |> List.map (fun (i,_,det_j) -> (i,det_j)) + |> List.rev_map (fun (i,_,det_j) -> (i,det_j)) + |> List.rev in let doubles = - List.map (fun (i,_,det_j) -> (i,det_j)) doubles + List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles + |> List.rev in (singles, doubles, triples) ) b @@ -292,13 +296,16 @@ let create_matrix_spin ?(nmax=2) f det_space = in let triples = - List.map (fun (i,_,det_j) -> (i,det_j)) triples + List.rev_map (fun (i,_,det_j) -> (i,det_j)) triples + |> List.rev in let doubles = - List.map (fun (i,_,det_j) -> (i,det_j)) doubles + List.rev_map (fun (i,_,det_j) -> (i,det_j)) doubles + |> List.rev in let singles = - List.map (fun (i,_,det_j) -> (i,det_j)) singles + List.rev_map (fun (i,_,det_j) -> (i,det_j)) singles + |> List.rev in (singles, doubles, triples) ) b @@ -769,7 +776,8 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states } in let psi_filtered = - List.map (fun i -> psi0.(i)) psi_filtered_idx + List.rev_map (fun i -> psi0.(i)) psi_filtered_idx + |> List.rev in let psi_h_alfa alfa = @@ -896,39 +904,34 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states } Ds.determinants_array det_space |> Array.to_list - |> List.map (fun det_i -> + |> List.concat_map (fun det_i -> [ Spin.Alfa ; Spin.Beta ] - |> List.map (fun spin -> - List.map (fun particle -> + |> List.concat_map (fun spin -> + List.concat_map (fun particle -> List.map (fun hole -> [ [ Determinant.single_excitation spin hole particle det_i ] ; - List.map (fun particle' -> + List.concat_map (fun particle' -> List.map (fun hole' -> Determinant.double_excitation spin hole particle spin hole' particle' det_i ) list_holes ) list_particles - |> List.concat ; - List.map (fun particle' -> + List.concat_map (fun particle' -> List.map (fun hole' -> Determinant.double_excitation spin hole particle (Spin.other spin) hole' particle' det_i ) list_holes ) list_particles - |> List.concat ] |> List.concat ) list_holes ) list_particles - |> List.concat ) - |> List.concat ) |> List.concat - |> List.concat |> List.filter (fun alfa -> not (Determinant.is_none alfa)) |> List.sort_uniq compare in @@ -988,16 +991,16 @@ let is_external det_space = Determinant.alfa a |> Spindeterminant.bitstring in - let n_a = - Bitstring.(popcount @@ logand inactive_mask alfa) + let n_a = + Bitstring.(popcount @@ logand inactive_mask alfa) in match n_a with - | 0 | 1 | 2 -> + | 0 | 1 | 2 -> let beta = Determinant.beta a |> Spindeterminant.bitstring in - n_a + Bitstring.(popcount @@ logand inactive_mask beta) < 3 + n_a + Bitstring.(popcount @@ logand inactive_mask beta) < 3 | _ -> false diff --git a/CI/DeterminantSpace.ml b/CI/DeterminantSpace.ml index e024921..10c1a6f 100644 --- a/CI/DeterminantSpace.ml +++ b/CI/DeterminantSpace.ml @@ -323,10 +323,11 @@ let fci_f12_of_mo_basis mo_basis ~frozen_core mo_num = in { r with mo_class = MOClass.to_list r.mo_class - |> List.map (fun i -> + |> List.rev_map (fun i -> match i with | MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i | i -> i) + |> List.rev |> MOClass.of_list } @@ -339,10 +340,11 @@ let cas_f12_of_mo_basis mo_basis ~frozen_core n m mo_num = in { r with mo_class = MOClass.to_list r.mo_class - |> List.map (fun i -> + |> List.rev_map (fun i -> match i with | MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i | i -> i) + |> List.rev |> MOClass.of_list } diff --git a/CI/Excitation.ml b/CI/Excitation.ml index 013e259..75bcc60 100644 --- a/CI/Excitation.ml +++ b/CI/Excitation.ml @@ -76,7 +76,7 @@ let multiple_of_spindet t t' = else Phase.Neg in - (phase, List.map2 (fun hole particle -> (hole, particle)) holes (List.rev particles) ) + (phase, List.rev @@ List.rev_map2 (fun hole particle -> (hole, particle)) holes (List.rev particles) ) let double_of_spindet t t' = @@ -99,8 +99,8 @@ let multiple_of_det t t' = in let phase = Phase.add pa pb in Multiple (phase, List.concat [ - List.map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Alfa }) a ; - List.map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Beta }) b ]) + List.rev @@ List.rev_map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Alfa }) a ; + List.rev @@ List.rev_map (fun (hole, particle) -> { hole ; particle ; spin=Spin.Beta }) b ]) let double_of_det t t' = diff --git a/CI/Spindeterminant.ml b/CI/Spindeterminant.ml index 1dcfc87..9391af6 100644 --- a/CI/Spindeterminant.ml +++ b/CI/Spindeterminant.ml @@ -93,7 +93,8 @@ let holes_particles_of t t' = let holes = Bitstring.logand (bitstring t) x |> Bitstring.to_list and particles = Bitstring.logand (bitstring t') x |> Bitstring.to_list in - List.map2 (fun h p -> (h,p)) holes particles + List.rev_map2 (fun h p -> (h,p)) holes particles + |> List.rev let set_phase p = function diff --git a/CI/SpindeterminantSpace.ml b/CI/SpindeterminantSpace.ml index 06d25fb..7fff6cb 100644 --- a/CI/SpindeterminantSpace.ml +++ b/CI/SpindeterminantSpace.ml @@ -30,8 +30,8 @@ let fci_of_mo_basis ~frozen_core mo_basis elec_num = let spin_determinants = Bitstring.permtutations elec_num mo_num |> List.filter (fun b -> Bitstring.logand neg_active_mask b = occ_mask) - |> List.map (fun b -> Spindeterminant.of_bitstring b) |> Array.of_list + |> Array.map (fun b -> Spindeterminant.of_bitstring b) in { elec_num ; mo_basis ; mo_class ; spin_determinants } @@ -54,8 +54,8 @@ let cas_of_mo_basis mo_basis ~frozen_core elec_num n m = let spin_determinants = Bitstring.permtutations elec_num mo_num |> List.filter (fun b -> Bitstring.logand neg_active_mask b = occ_mask) - |> List.map (fun b -> Spindeterminant.of_bitstring b) |> Array.of_list + |> Array.map (fun b -> Spindeterminant.of_bitstring b) in { elec_num ; mo_basis ; mo_class ; spin_determinants } diff --git a/INSTALL.md b/INSTALL.md index 9c876d0..fc12576 100644 --- a/INSTALL.md +++ b/INSTALL.md @@ -1,7 +1,7 @@ # Generic installation ```bash -opam install lacaml mpi getopt alcotest zarith +opam install ocamlbuild lacaml mpi getopt alcotest zarith ``` diff --git a/MOBasis/HF12.ml b/MOBasis/HF12.ml index d0a0693..e675adf 100644 --- a/MOBasis/HF12.ml +++ b/MOBasis/HF12.ml @@ -67,10 +67,11 @@ let array_4_init d1 d2 d3 d4 fx = SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4 |] in Util.list_range 1 d4 - |> List.map (fun l -> + |> List.rev_map (fun l -> Util.list_range 1 d3 - |> List.map (fun k -> (k,l)) ) + |> List.rev_map (fun k -> (k,l)) ) |> List.concat + |> List.rev |> Stream.of_list |> Farm.run ~f ~ordered:false |> Stream.iter (fun (k,l,x) -> @@ -133,10 +134,11 @@ let array_5_init d1 d2 d3 d4 d5 fx = SharedMemory.create Bigarray.Float64 [| d1;d2;d3;d4;d5 |] in Util.list_range 1 d5 - |> List.map (fun m -> + |> List.rev_map (fun m -> Util.list_range 1 d4 - |> List.map (fun l -> (l,m)) ) + |> List.rev_map (fun l -> (l,m)) ) |> List.concat + |> List.rev |> Stream.of_list |> Farm.run ~f ~ordered:false |> Stream.iter (fun (l,m,x) -> diff --git a/MOBasis/MOClass.ml b/MOBasis/MOClass.ml index 22d90d1..ef15c83 100644 --- a/MOBasis/MOClass.ml +++ b/MOBasis/MOClass.ml @@ -34,51 +34,45 @@ let to_list t = t let core_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Core i -> Some i | _ -> None) t - |> Util.list_some let inactive_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Inactive i -> Some i | _ -> None ) t - |> Util.list_some let active_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Active i -> Some i | _ -> None ) t - |> Util.list_some let virtual_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Virtual i -> Some i | _ -> None ) t - |> Util.list_some let deleted_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Deleted i -> Some i | _ -> None ) t - |> Util.list_some let auxiliary_mos t = - List.map (fun x -> + List.filter_map (fun x -> match x with | Auxiliary i -> Some i | _ -> None ) t - |> Util.list_some let mo_class_array t = diff --git a/Notebooks/F12_matrix.ipynb b/Notebooks/F12_matrix.ipynb index 6e584a8..22d7b29 100644 --- a/Notebooks/F12_matrix.ipynb +++ b/Notebooks/F12_matrix.ipynb @@ -9724,7 +9724,7 @@ "metadata": { "celltoolbar": "Raw Cell Format", "kernelspec": { - "display_name": "OCaml 4.07.1", + "display_name": "OCaml default", "language": "OCaml", "name": "ocaml-jupyter" }, diff --git a/Notebooks/SpVec.ipynb b/Notebooks/SpVec.ipynb index 72b1b75..4070396 100644 --- a/Notebooks/SpVec.ipynb +++ b/Notebooks/SpVec.ipynb @@ -1746,7 +1746,7 @@ "metadata": { "celltoolbar": "Raw Cell Format", "kernelspec": { - "display_name": "OCaml 4.07.1", + "display_name": "OCaml default", "language": "OCaml", "name": "ocaml-jupyter" }, diff --git a/Notebooks/TemplateQCaml.ipynb b/Notebooks/TemplateQCaml.ipynb new file mode 100644 index 0000000..1f61dd1 --- /dev/null +++ b/Notebooks/TemplateQCaml.ipynb @@ -0,0 +1,159 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "val png_image : string -> unit = \n" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "- : unit = ()\n", + "Findlib has been successfully loaded. Additional directives:\n", + " #require \"package\";; to load a package\n", + " #list;; to list the available packages\n", + " #camlp4o;; to load camlp4 (standard syntax)\n", + " #camlp4r;; to load camlp4 (revised syntax)\n", + " #predicates \"p,q,...\";; to set these predicates\n", + " Topfind.reset();; to force that packages will be reloaded\n", + " #thread;; to enable threads\n", + "\n", + "- : unit = ()\n" + ] + }, + { + "data": { + "text/plain": [ + "val png_image : string -> Jupyter_notebook.display_id = \n" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "let png_image = print_endline ;;\n", + "\n", + "(* --------- *)\n", + "\n", + "#cd \"/home/scemama/QCaml\";;\n", + "#use \"topfind\";;\n", + "#require \"jupyter.notebook\";;\n", + "\n", + "let png_image name = \n", + " Jupyter_notebook.display_file ~base64:true \"image/png\" (\"Notebooks/images/\"^name)\n", + ";;\n", + "\n", + "#require \"lacaml.top\";;\n", + "#require \"alcotest\";;\n", + "#require \"str\";;\n", + "#require \"bigarray\";;\n", + "#require \"zarith\";;\n", + "#require \"getopt\";;\n", + "#directory \"_build\";;\n", + "#directory \"_build/Basis\";;\n", + "#directory \"_build/CI\";;\n", + "#directory \"_build/MOBasis\";;\n", + "#directory \"_build/Nuclei\";;\n", + "#directory \"_build/Parallel\";;\n", + "#directory \"_build/Perturbation\";;\n", + "#directory \"_build/SCF\";;\n", + "#directory \"_build/Utils\";;\n" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "File Constants.cmo is not a bytecode object file.\n", + "File Util.cma is not a bytecode object file.\n", + "File Matrix.cmo is not a bytecode object file.\n", + "File Simulation.cmo is not a bytecode object file.\n", + "File Spindeterminant.cmo is not a bytecode object file.\n", + "File Determinant.cmo is not a bytecode object file.\n", + "File HartreeFock.cmo is not a bytecode object file.\n", + "File MOBasis.cmo is not a bytecode object file.\n", + "File F12CI.cmo is not a bytecode object file.\n" + ] + } + ], + "source": [ + "#load \"Constants.cmo\";;\n", + "#load_rec \"Util.cma\";;\n", + "#load_rec \"Matrix.cmo\";;\n", + "#load_rec \"Simulation.cmo\";;\n", + "#load_rec \"Spindeterminant.cmo\";;\n", + "#load_rec \"Determinant.cmo\";;\n", + "#load_rec \"HartreeFock.cmo\";;\n", + "#load_rec \"MOBasis.cmo\";;\n", + "#load_rec \"F12CI.cmo\";;" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#install_printer AngularMomentum.pp_string ;;\n", + "#install_printer Basis.pp ;;\n", + "#install_printer Charge.pp ;;\n", + "#install_printer Coordinate.pp ;;\n", + "#install_printer Vector.pp;;\n", + "#install_printer Matrix.pp;;\n", + "#install_printer Util.pp_float_2darray;;\n", + "#install_printer Util.pp_float_array;;\n", + "#install_printer Util.pp_matrix;;\n", + "#install_printer HartreeFock.pp ;;\n", + "#install_printer Fock.pp ;;\n", + "#install_printer MOClass.pp ;;\n", + "let pp_mo ppf t = MOBasis.pp ~start:1 ~finish:0 ppf t ;;\n", + "#install_printer pp_mo;;\n", + "(*\n", + "#install_printer DeterminantSpace.pp;;\n", + "*)\n", + "#install_printer SpindeterminantSpace.pp;;\n", + "#install_printer Bitstring.pp;;\n", + "\n", + "(* --------- *)\n", + "\n", + "open Lacaml.D\n" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "OCaml default", + "language": "OCaml", + "name": "ocaml-jupyter" + }, + "language_info": { + "codemirror_mode": "text/x-ocaml", + "file_extension": ".ml", + "mimetype": "text/x-ocaml", + "name": "OCaml", + "nbconverter_exporter": null, + "pygments_lexer": "OCaml", + "version": "4.07.1" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/SCF/Guess.ml b/SCF/Guess.ml index 80d332f..5e96d6c 100644 --- a/SCF/Guess.ml +++ b/SCF/Guess.ml @@ -66,7 +66,6 @@ let test_case ao_basis = Lacaml.D.Mat.add (AOBasis.eN_ints ao_basis |> NucInt.matrix) (AOBasis.kin_ints ao_basis |> KinInt.matrix) - |> Conventions.rephase |> Lacaml.D.Mat.to_array in Array.iteri (fun i x -> diff --git a/Simulation.ml b/Simulation.ml index 1b74c2f..6a010b4 100644 --- a/Simulation.ml +++ b/Simulation.ml @@ -5,6 +5,7 @@ type t = { basis : Basis.t; ao_basis : AOBasis.t; f12 : F12factor.t option; + mu_erf : float option; nuclear_repulsion : float; } @@ -14,12 +15,14 @@ let electrons t = t.electrons let basis t = t.basis let ao_basis t = t.ao_basis let nuclear_repulsion t = t.nuclear_repulsion +let mu_erf t = t.mu_erf let f12 t = t.f12 let make ?cartesian:(cartesian=false) ?multiplicity:(multiplicity=1) ?charge:(charge=0) ?f12 + ?mu_erf ~nuclei basis = @@ -45,18 +48,19 @@ let make ?cartesian:(cartesian=false) in { - charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; + charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ; mu_erf ; nuclear_repulsion ; } -let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ~nuclei ?(aux_basis_filenames=[]) basis_filename = +let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ?mu_erf ~nuclei ?(aux_basis_filenames=[]) basis_filename = let nuclei = Nuclei.of_filename nuclei in let basis = Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames) in - lazy (make ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis) + + lazy (make ?mu_erf ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis) |> Parallel.broadcast diff --git a/Simulation.mli b/Simulation.mli index a7cb321..37ffecc 100644 --- a/Simulation.mli +++ b/Simulation.mli @@ -21,15 +21,18 @@ val nuclear_repulsion : t -> float val f12 : t -> F12factor.t option (** f12 correlation factor *) +val mu_erf : t -> float option +(** Range-separation parameter of the electron repulsion integrals potential *) + (** {1 Creation} *) val make : ?cartesian:bool -> ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> - nuclei:Nuclei.t -> Basis.t -> t + ?mu_erf:float -> nuclei:Nuclei.t -> Basis.t -> t val of_filenames : ?cartesian:bool -> ?multiplicity:int -> ?charge:int -> ?f12:F12factor.t -> - nuclei:string -> ?aux_basis_filenames:string list -> string -> t + ?mu_erf: float -> nuclei:string -> ?aux_basis_filenames:string list -> string -> t diff --git a/Utils/AngularMomentum.ml b/Utils/AngularMomentum.ml index 2c5e53d..9345de4 100644 --- a/Utils/AngularMomentum.ml +++ b/Utils/AngularMomentum.ml @@ -107,19 +107,19 @@ let zkey_array a = begin match a with | Singlet l1 -> - List.map (fun x -> Zkey.of_powers_three x) (keys_1d @@ to_int l1) + List.rev_map (fun x -> Zkey.of_powers_three x) (keys_1d @@ to_int l1) | Doublet (l1, l2) -> - List.map (fun a -> - List.map (fun b -> Zkey.of_powers_six a b) (keys_1d @@ to_int l2) + List.rev_map (fun a -> + List.rev_map (fun b -> Zkey.of_powers_six a b) (keys_1d @@ to_int l2) ) (keys_1d @@ to_int l1) |> List.concat | Triplet (l1, l2, l3) -> - List.map (fun a -> - List.map (fun b -> - List.map (fun c -> + List.rev_map (fun a -> + List.rev_map (fun b -> + List.rev_map (fun c -> Zkey.of_powers_nine a b c) (keys_1d @@ to_int l3) ) (keys_1d @@ to_int l2) |> List.concat @@ -128,10 +128,10 @@ let zkey_array a = | Quartet (l1, l2, l3, l4) -> - List.map (fun a -> - List.map (fun b -> - List.map (fun c -> - List.map (fun d -> + List.rev_map (fun a -> + List.rev_map (fun b -> + List.rev_map (fun c -> + List.rev_map (fun d -> Zkey.of_powers_twelve a b c d) (keys_1d @@ to_int l4) ) (keys_1d @@ to_int l3) |> List.concat @@ -140,6 +140,7 @@ let zkey_array a = ) (keys_1d @@ to_int l1) |> List.concat end + |> List.rev |> Array.of_list in Hashtbl.add zkey_array_memo a result; diff --git a/Utils/Davidson.ml b/Utils/Davidson.ml index 78c2caf..8d5c85a 100644 --- a/Utils/Davidson.ml +++ b/Utils/Davidson.ml @@ -117,7 +117,7 @@ let make in - let residual_norms = List.map nrm2 u_proposed in + let residual_norms = List.rev @@ List.rev_map nrm2 u_proposed in let residual_norm = List.fold_left (fun accu i -> accu +. i *. i) 0. residual_norms |> sqrt diff --git a/Utils/Matrix.ml b/Utils/Matrix.ml index 9a764cc..2d38e70 100644 --- a/Utils/Matrix.ml +++ b/Utils/Matrix.ml @@ -80,11 +80,12 @@ let sparse_of_computed ?(threshold=epsilon) = function | Computed {m ; n ; f} -> Sparse { m ; n ; v=Array.init n (fun j -> Util.list_range 1 m - |> List.map (fun i -> + |> List.rev_map (fun i -> let x = f i (j+1) in if abs_float x > threshold then Some (i, x) else None) |> Util.list_some + |> List.rev |> Vector.sparse_of_assoc_list m ) } | _ -> invalid_arg "Expected a computed matrix" @@ -176,7 +177,7 @@ let outer_product ?(threshold=epsilon) v1 v2 = in let v = Array.init (Vector.dim v2) (fun j -> - List.map (fun (i, x) -> + List.rev_map (fun (i, x) -> let z = x *. v'.{j+1} in if abs_float z < threshold then None @@ -184,6 +185,7 @@ let outer_product ?(threshold=epsilon) v1 v2 = Some (i, z) ) v |> Util.list_some + |> List.rev |> Vector.sparse_of_assoc_list (Vector.dim v1) ) in @@ -500,22 +502,23 @@ let split_cols nrows = function Mat.to_col_vecs a |> Array.to_list |> Util.list_pack nrows - |> List.map (fun l -> + |> List.rev_map (fun l -> Dense (Mat.of_col_vecs @@ Array.of_list l) ) + |> List.rev end | Sparse a -> begin Array.to_list a.v |> Util.list_pack nrows - |> List.map Array.of_list - |> List.map (fun v -> Sparse { m=a.m ; n= Array.length v ; v }) + |> List.rev_map Array.of_list + |> List.rev_map (fun v -> Sparse { m=a.m ; n= Array.length v ; v }) end | Computed a -> begin Util.list_range 0 (a.n-1) |> Util.list_pack nrows - |> List.map Array.of_list - |> List.map (fun v -> Computed { m=a.m ; n= Array.length v ; f = (fun i j -> a.f i (j+v.(0)) ) }) + |> List.rev_map Array.of_list + |> List.rev_map (fun v -> Computed { m=a.m ; n= Array.length v ; f = (fun i j -> a.f i (j+v.(0)) ) }) end @@ -534,7 +537,9 @@ let join_cols l = | [] -> Sparse { m=0 ; n=0 ; v=[| |] } | (Dense a) :: rest -> aux_dense [] ((Dense a) :: rest) | (Sparse a) :: rest -> aux_sparse 0 0 [] ((Sparse a) :: rest) - | (Computed a) :: rest -> aux_sparse 0 0 [] (List.map sparse_of_computed ( (Computed a) :: rest )) + | (Computed a) :: rest -> aux_sparse 0 0 [] + (List.rev_map sparse_of_computed ( (Computed a) :: rest ) + |> List.rev) in aux (List.rev l) diff --git a/Utils/Util.ml b/Utils/Util.ml index 8482ddd..4309fe1 100644 --- a/Utils/Util.ml +++ b/Utils/Util.ml @@ -133,34 +133,37 @@ let fact = function | i -> fact_memo.(i) -let binom_func n k = - (*TODO : slow function *) - assert (n >= k); - let rec aux n k = - if k = 0 || k = n then - 1 - else - aux (n-1) (k-1) + aux (n-1) k - in aux n k - let binom = let memo = - Array.init 64 (fun n -> Array.init 64 (fun k -> - if n >= k then binom_func n k else 0) ) + let m = + Array.make_matrix 64 64 0 + in + for n=0 to Array.length m - 1 do + m.(n).(0) <- 1; + m.(n).(n) <- 1; + for k=1 to (n - 1) do + m.(n).(k) <- m.(n-1).(k-1) + m.(n-1).(k) + done + done; + m in - fun n k -> - if n < 64 then - begin - assert (n >= k); + let rec f n k = + assert (k >= 0); + assert (n >= k); + if k = 0 || k = n then + 1 + else if n < 64 then memo.(n).(k) - end else - binom_func n k + f (n-1) (k-1) + f (n-1) k + in f + let binom_float n k = binom n k |> float_of_int_fast + let rec pow a = function | 0 -> 1. | 1 -> a @@ -206,29 +209,26 @@ 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 power_t_inv = (maxm+maxm+1) in + try let fmax = let t_inv = sqrt (1. /. t) in let n = float_of_int maxm in let dm = 0.5 +. n in - let f = (pow t_inv (maxm+maxm+1) ) in + let f = (pow t_inv power_t_inv ) in match classify_float f with | FP_normal -> (incomplete_gamma dm t) *. 0.5 *. f | FP_zero | FP_subnormal -> 0. - | _ -> invalid_arg "zero_m overflow" + | _ -> raise Exit in let emt = exp (-. t) in result.(maxm) <- fmax; for n=maxm-1 downto 0 do result.(n) <- ( (t+.t) *. result.(n+1) +. emt) *. result.(n) - done - end; - result + done; + result + with Exit -> result end @@ -241,7 +241,8 @@ let of_some = function let list_some l = List.filter (function None -> false | _ -> true) l - |> List.map (function Some x -> x | _ -> assert false) + |> List.rev_map (function Some x -> x | _ -> assert false) + |> List.rev let list_range first last = diff --git a/Utils/Vector.ml b/Utils/Vector.ml index 756b1bd..b6334b9 100644 --- a/Utils/Vector.ml +++ b/Utils/Vector.ml @@ -91,8 +91,8 @@ let sparse_of_vec ?(threshold=epsilon) v = let sparse_of_assoc_list n v = Sparse { n ; - v = List.map (fun (index, value) -> {index ; value}) v - |> Array.of_list + v = Array.of_list v + |> Array.map (fun (index, value) -> {index ; value}) } diff --git a/run_integrals.ml b/run_integrals.ml index 11951cb..ad31820 100644 --- a/run_integrals.ml +++ b/run_integrals.ml @@ -1,6 +1,7 @@ let out_file : string option ref = ref None let basis_file : string option ref = ref None let nuclei_file : string option ref = ref None +let mu_erf : float option ref = ref None let speclist = [ @@ -8,6 +9,8 @@ let speclist = [ "File containing the atomic basis set") ; ( "-x" , Arg.String (fun x -> nuclei_file := Some x), "File containing the nuclear coordinates") ; + ( "-m" , Arg.Float (fun x -> mu_erf := Some x), + "Value of mu, the range separation factor.") ; ] let run () = @@ -19,10 +22,11 @@ let run () = match !nuclei_file with | None -> raise (Invalid_argument "Coordinate file should be specified with -x") | Some x -> x + and mu_erf = !mu_erf in let s = - Simulation.of_filenames ~nuclei:nuclei_file basis_file + Simulation.of_filenames ?mu_erf ~nuclei:nuclei_file basis_file in print_endline @@ Nuclei.to_string @@ Simulation.nuclei s; @@ -38,8 +42,11 @@ let run () = Overlap.to_file ~filename:("Ov.dat") overlap; NucInt.to_file ~filename:("Nuc.dat") eN_ints; KinInt.to_file ~filename:("Kin.dat") kin_ints; - ERI.to_file ~filename:("ERI.dat") ee_ints; - () + ERI.to_file ~filename:("ERI.dat") ee_ints; + match mu_erf with + | Some mu_erf -> + ERI_lr.to_file ~filename:("ERI_lr.dat") (AOBasis.ee_lr_ints ao_basis) + | None -> () let () = diff --git a/run_tests.ml b/run_tests.ml index ffa525a..bd64ced 100644 --- a/run_tests.ml +++ b/run_tests.ml @@ -1,32 +1,54 @@ let () = + + (* H2O / cc-pVDZ *) + let test_integrals_water, test_guess_water = + let basis_file = "test_files/cc-pvdz" + and nuclei_file = "test_files/water.xyz" + in + + let simulation_closed_shell = + Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file + in + + let ao_basis = + Simulation.ao_basis simulation_closed_shell + in + (fun () -> AOBasis.test_case "water" ao_basis), + (fun () -> Guess.test_case ao_basis); + in + + + (* LiH / cc-pVTZ *) + let test_integrals_lih = + let basis_file = "test_files/cc-pvdz" + and nuclei_file = "test_files/lih.xyz" + in + + let simulation_closed_shell = + Simulation.of_filenames ~mu_erf:0.5 ~charge:0 ~cartesian:true ~multiplicity:1 ~nuclei:nuclei_file basis_file + in + + let ao_basis = + Simulation.ao_basis simulation_closed_shell + in + (fun () -> AOBasis.test_case "lih" ao_basis) + in + Alcotest.run "Unit tests" [ - "Util", Util.test_case (); - "Bitstring", Bitstring.test_case (); - "Spindeterminant", Spindeterminant.test_case (); - "Determinant", Determinant.test_case (); - "Excitation", Excitation.test_case (); - "Sparse vectors", Vector.test_case (); - "Sparse matrices", Matrix.test_case (); - "Cholesky", Cholesky.test_case (); - ]; + "Util", Util.test_case (); + "Bitstring", Bitstring.test_case (); + "Spindeterminant", Spindeterminant.test_case (); + "Determinant", Determinant.test_case (); + "Excitation", Excitation.test_case (); + "Sparse vectors", Vector.test_case (); + "Sparse matrices", Matrix.test_case (); + "Cholesky", Cholesky.test_case (); + "Guess water", test_guess_water (); + "AO Integrals water", test_integrals_water (); + "AO Integrals LiH", test_integrals_lih (); + ] - let basis_file = "test_files/cc-pvdz" - and nuclei_file = "test_files/h2o.xyz" - in - - let simulation_closed_shell = - Simulation.of_filenames ~charge:0 ~multiplicity:1 ~nuclei:nuclei_file basis_file - in - - let ao_basis = - Simulation.ao_basis simulation_closed_shell - in - Alcotest.run "Water, cc-pVDZ" [ - "AO_Basis", AOBasis.test_case ao_basis; - "Guess", Guess.test_case ao_basis; - ] - diff --git a/test_files/lih.xyz b/test_files/lih.xyz new file mode 100644 index 0000000..fe67874 --- /dev/null +++ b/test_files/lih.xyz @@ -0,0 +1,5 @@ +2 +LiH +Li 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.639920 + diff --git a/test_files/lih_eri.ref b/test_files/lih_eri.ref new file mode 100644 index 0000000..7943644 --- /dev/null +++ b/test_files/lih_eri.ref @@ -0,0 +1,5964 @@ + 1 1 1 1 1.652102228114627 + 1 1 1 2 -0.212032694023596 + 1 2 1 2 0.127177383771385 + 1 1 2 2 0.028990821424314 + 2 1 2 2 -0.012554757119343 + 1 2 2 2 -0.012554757119343 + 2 2 2 2 0.023620587188851 + 1 1 1 3 0.173011703972390 + 1 2 1 3 0.120510783235324 + 1 3 1 3 0.265341344505981 + 1 1 2 3 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25 0.034076623737298 + 20 25 25 25 0.020511560108797 + 25 25 25 25 0.449950087182546 diff --git a/test_files/ao_kin.ref b/test_files/water_kin.ref similarity index 100% rename from test_files/ao_kin.ref rename to test_files/water_kin.ref diff --git a/test_files/ao_nuc.ref b/test_files/water_nuc.ref similarity index 100% rename from test_files/ao_nuc.ref rename to test_files/water_nuc.ref diff --git a/test_files/ao_overlap.ref b/test_files/water_overlap.ref similarity index 100% rename from test_files/ao_overlap.ref rename to test_files/water_overlap.ref