From 2881d69bb6c39ad097a03518c9a44d2e223e3836 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sat, 3 Oct 2020 00:54:17 +0200 Subject: [PATCH] Added AO basis tests --- ao_basis/lib/ao_basis_gaussian.ml | 215 +- ao_basis/lib/ao_basis_gaussian.mli | 53 +- ao_basis/lib/dune | 1 + test/caffeine.xyz | 11 +- test/cc-pvdz | 6602 ++++++++++++++-------------- test/dune | 2 + test/run_tests.ml | 1 + test/water.xyz | 2 - 8 files changed, 3280 insertions(+), 3607 deletions(-) diff --git a/ao_basis/lib/ao_basis_gaussian.ml b/ao_basis/lib/ao_basis_gaussian.ml index 4834cf8..4592e05 100644 --- a/ao_basis/lib/ao_basis_gaussian.ml +++ b/ao_basis/lib/ao_basis_gaussian.ml @@ -1,21 +1,23 @@ -module GB = Qcaml_gaussian_basis -module GI = Qcaml_gaussian_integrals +open Qcaml_linear_algebra +open Qcaml_gaussian_basis +open Qcaml_gaussian_integrals +open Qcaml_operators type t = { - basis : GB.Basis.t ; - overlap : GI.Overlap.t lazy_t; - multipole : GI.Multipole.t lazy_t; - ortho : GI.Orthonormalization.t lazy_t; - eN_ints : GI.Electron_nucleus.t lazy_t; - kin_ints : GI.Kinetic.t lazy_t; - ee_ints : GI.Eri.t lazy_t; - ee_lr_ints : GI.Eri_long_range.t lazy_t; - f12_ints : GI.F12.t lazy_t; - f12_over_r12_ints : GI.Screened_eri.t lazy_t; + basis : Basis.t ; + overlap : Overlap.t lazy_t; + multipole : Multipole.t lazy_t; + ortho : Orthonormalization.t lazy_t; + eN_ints : Electron_nucleus.t lazy_t; + kin_ints : Kinetic.t lazy_t; + ee_ints : Eri.t lazy_t; + ee_lr_ints : Eri_long_range.t lazy_t; + f12_ints : F12.t lazy_t; + f12_over_r12_ints : Screened_eri.t lazy_t; + cartesian : bool ; } -(* let basis t = t.basis let overlap t = Lazy.force t.overlap let multipole t = Lazy.force t.multipole @@ -28,162 +30,71 @@ 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 -module Cs = ContractedShell +module Cs = Contracted_shell let values t point = - let result = Vec.create (Basis.size t.basis) in + let result = Vector.create (Basis.size t.basis) in + let resultx = Vector.to_bigarray_inplace result in Array.iter (fun shell -> Cs.values shell point |> Array.iteri (fun i_c value -> let i = Cs.index shell + i_c + 1 in - result.{i} <- value) + resultx.{i} <- value) ) (Basis.contracted_shells t.basis); result -let make ~cartesian ~basis ?f12 nuclei = +let make ~basis ?(operators=[]) ?(cartesian=false) nuclei = - let overlap = - lazy ( - Overlap.of_basis basis - ) in + let overlap = lazy ( + Overlap.of_basis basis + ) in - let ortho = - lazy ( - Orthonormalization.make ~cartesian ~basis (Lazy.force overlap) - ) in + let ortho = lazy ( + Lazy.force overlap + |> Orthonormalization.make ~cartesian ~basis + ) in + + let eN_ints = lazy ( + Electron_nucleus.of_basis_nuclei ~basis nuclei + ) in + + let kin_ints = lazy ( + Kinetic.of_basis basis + ) in + + let ee_ints = lazy ( + Eri.of_basis basis + ) in + + let rec get_f12 = function + | (Operator.F12 _ as f) :: _ -> f + | [] -> failwith "Missing F12 operator" + | _ :: rest -> get_f12 rest + in - let eN_ints = - lazy ( - Electron_nucleus.of_basis_nuclei ~basis nuclei - ) in + let rec get_rs = function + | (Operator.Range_sep _ as r) :: _ -> r + | [] -> failwith "Missing range-separation operator" + | _ :: rest -> get_rs rest + in - let kin_ints = - lazy ( - Kinetic.of_basis basis - ) in + let ee_lr_ints = lazy ( + Eri_long_range.of_basis basis~operator:(get_rs operators) + ) in + + let f12_ints = lazy ( + F12.of_basis basis ~operator:(get_f12 operators) + ) in + + let f12_over_r12_ints = lazy ( + Screened_eri.of_basis basis ~operator:(get_f12 operators) + ) in - let ee_ints = - lazy ( - ERI.of_basis basis - ) in - - let ee_lr_ints = - lazy ( - ERI_lr.of_basis basis - ) in - - let f12_ints = - lazy ( - F12.of_basis basis - ) in - - let f12_over_r12_ints = - lazy ( - ScreenedERI.of_basis basis - ) in - - let multipole = - lazy ( + let multipole = lazy ( Multipole.of_basis basis ) in { basis ; overlap ; multipole ; ortho ; eN_ints ; kin_ints ; ee_ints ; - ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian ; - } - - - -let test_case name t = - - let check_matrix title a r = - let a = Mat.to_array a in - 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 a r = - let f { ERI.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.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 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 - 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/"^name^"_overlap.ref") - in - let overlap = - Lazy.force t.overlap |> Overlap.matrix - in - check_matrix "Overlap" overlap reference - in - - let test_eN_ints () = - let reference = - sym_matrix_of_file ("test_files/"^name^"_nuc.ref") - in - let eN_ints = - Lazy.force t.eN_ints |> NucInt.matrix - in - check_matrix "eN_ints" eN_ints reference - in - - let test_kin_ints () = - let reference = - sym_matrix_of_file ("test_files/"^name^"_kin.ref") - in - let kin_ints = - Lazy.force t.kin_ints |> KinInt.matrix - in - check_matrix "kin_ints" kin_ints reference - in - - let test_ee_ints () = - let reference = - ERI.of_file ("test_files/"^name^"_eri.ref") ~sparsity:`Dense ~size:(Basis.size t.basis) - in - let ee_ints = - Lazy.force t.ee_ints - in - check_eri 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 reference - in - - [ - "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; - ] - -*) + ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian } diff --git a/ao_basis/lib/ao_basis_gaussian.mli b/ao_basis/lib/ao_basis_gaussian.mli index 81e050b..81bab31 100644 --- a/ao_basis/lib/ao_basis_gaussian.mli +++ b/ao_basis/lib/ao_basis_gaussian.mli @@ -1,24 +1,27 @@ (** Data structure for Atomic Orbitals. *) - -module GB = Qcaml_gaussian_basis -module GI = Qcaml_gaussian_integrals +open Qcaml_common +open Qcaml_particles +open Qcaml_linear_algebra +open Qcaml_gaussian_basis +open Qcaml_gaussian_integrals +open Qcaml_operators type t = { - basis : GB.Basis.t ; - overlap : GI.Overlap.t lazy_t; - multipole : GI.Multipole.t lazy_t; - ortho : GI.Orthonormalization.t lazy_t; - eN_ints : GI.Electron_nucleus.t lazy_t; - kin_ints : GI.Kinetic.t lazy_t; - ee_ints : GI.Eri.t lazy_t; - ee_lr_ints : GI.Eri_long_range.t lazy_t; - f12_ints : GI.F12.t lazy_t; - f12_over_r12_ints : GI.Screened_eri.t lazy_t; + basis : Basis.t ; + overlap : Overlap.t lazy_t; + multipole : Multipole.t lazy_t; + ortho : Orthonormalization.t lazy_t; + eN_ints : Electron_nucleus.t lazy_t; + kin_ints : Kinetic.t lazy_t; + ee_ints : Eri.t lazy_t; + ee_lr_ints : Eri_long_range.t lazy_t; + f12_ints : F12.t lazy_t; + f12_over_r12_ints : Screened_eri.t lazy_t; + cartesian : bool ; } -(* (** {1 Accessors} *) val basis : t -> Basis.t @@ -33,37 +36,35 @@ val multipole : t -> Multipole.t val ortho : t -> Orthonormalization.t (** Orthonormalization matrix of the overlap *) -val eN_ints : t -> NucInt.t +val eN_ints : t -> Electron_nucleus.t (** Electron-nucleus potential integrals *) -val ee_ints : t -> ERI.t +val ee_ints : t -> Eri.t (** Electron-electron potential integrals *) -val ee_lr_ints : t -> ERI_lr.t +val ee_lr_ints : t -> Eri_long_range.t (** Electron-electron long-range potential integrals *) val f12_ints : t -> F12.t (** Electron-electron potential integrals *) -val kin_ints : t -> KinInt.t +val f12_over_r12_ints : t -> Screened_eri.t +(** Electron-electron potential integrals *) + +val kin_ints : t -> Kinetic.t (** Kinetic energy integrals *) val cartesian : t -> bool (** If true, use cartesian Gaussians (6d, 10f, ...) *) -val values : t -> Coordinate.t -> Vec.t +val values : t -> Coordinate.t -> Basis.t Vector.t (** Values of the AOs evaluated at a given point *) (** {1 Creators} *) -val make : cartesian:bool -> basis:Basis.t -> ?f12:F12factor.t -> Nuclei.t -> t +val make : basis:Basis.t -> ?operators:Operator.t list -> ?cartesian:bool + -> Nuclei.t -> t (** Creates the data structure for atomic orbitals from a {Basis.t} and the molecular geometry {Nuclei.t} *) - - -(** {2 Tests} *) - -val test_case : string -> t -> unit Alcotest.test_case list - *) diff --git a/ao_basis/lib/dune b/ao_basis/lib/dune index ae2a316..c69fd63 100644 --- a/ao_basis/lib/dune +++ b/ao_basis/lib/dune @@ -5,6 +5,7 @@ (public_name qcaml.ao_basis) (libraries qcaml.common + qcaml.particles qcaml.gaussian_basis qcaml.gaussian_integrals qcaml.operators diff --git a/test/caffeine.xyz b/test/caffeine.xyz index fc375e6..f197322 100644 --- a/test/caffeine.xyz +++ b/test/caffeine.xyz @@ -1,8 +1,8 @@ 24 -Caffeine test file -H -3.3804130 -1.1272367 0.5733036 -N 0.9668296 -1.0737425 -0.8198227 -C 0.0567293 0.8527195 0.3923156 +Caffeine +1 -3.3804130 -1.1272367 0.5733036 +7 0.9668296 -1.0737425 -0.8198227 +6 0.0567293 0.8527195 0.3923156 N -1.3751742 -1.0212243 -0.0570552 C -1.2615018 0.2590713 0.5234135 C -0.3068337 -1.6836331 -0.7169344 @@ -24,6 +24,3 @@ N 2.2861252 0.9968439 -0.2440298 H -0.1687028 4.0436553 0.9301094 H 0.3535322 3.2979060 2.5177747 H -1.2074498 2.7537592 1.7203047 - - - diff --git a/test/cc-pvdz b/test/cc-pvdz index 3d1a77e..1685d42 100644 --- a/test/cc-pvdz +++ b/test/cc-pvdz @@ -1,3609 +1,3371 @@ -!---------------------------------------------------------------------- -! Basis Set Exchange -! Version 2.1.0+44.g1191679.dirty -! https://www.basissetexchange.org -!---------------------------------------------------------------------- -! Basis set: cc-pVDZ -! Description: cc-pVDZ -! Role: orbital -! Version: 1 (Data from ccRepo/Grant Hill) -!---------------------------------------------------------------------- - - -$DATA - HYDROGEN -S 4 -1 1.301000E+01 1.968500E-02 -2 1.962000E+00 1.379770E-01 -3 4.446000E-01 4.781480E-01 -4 1.220000E-01 5.012400E-01 +S 3 + 1 13.0100000 0.0196850 + 2 1.9620000 0.1379770 + 3 0.4446000 0.4781480 S 1 -1 1.220000E-01 1.000000E+00 + 1 0.1220000 1.0000000 P 1 -1 7.270000E-01 1.0000000 + 1 0.7270000 1.0000000 HELIUM -S 4 -1 3.836000E+01 2.380900E-02 -2 5.770000E+00 1.548910E-01 -3 1.240000E+00 4.699870E-01 -4 2.976000E-01 5.130270E-01 +S 3 + 1 38.3600000 0.0238090 + 2 5.7700000 0.1548910 + 3 1.2400000 0.4699870 S 1 -1 2.976000E-01 1.000000E+00 + 1 0.2976000 1.0000000 P 1 -1 1.275000E+00 1.0000000 + 1 1.2750000 1.0000000 LITHIUM -S 9 -1 1.469000E+03 7.660000E-04 -2 2.205000E+02 5.892000E-03 -3 5.026000E+01 2.967100E-02 -4 1.424000E+01 1.091800E-01 -5 4.581000E+00 2.827890E-01 -6 1.580000E+00 4.531230E-01 -7 5.640000E-01 2.747740E-01 -8 7.345000E-02 9.751000E-03 -9 2.805000E-02 -3.180000E-03 -S 9 -1 1.469000E+03 -1.200000E-04 -2 2.205000E+02 -9.230000E-04 -3 5.026000E+01 -4.689000E-03 -4 1.424000E+01 -1.768200E-02 -5 4.581000E+00 -4.890200E-02 -6 1.580000E+00 -9.600900E-02 -7 5.640000E-01 -1.363800E-01 -8 7.345000E-02 5.751020E-01 -9 2.805000E-02 5.176610E-01 +S 8 + 1 1469.0000000 0.0007660 + 2 220.5000000 0.0058920 + 3 50.2600000 0.0296710 + 4 14.2400000 0.1091800 + 5 4.5810000 0.2827890 + 6 1.5800000 0.4531230 + 7 0.5640000 0.2747740 + 8 0.0734500 0.0097510 +S 8 + 1 1469.0000000 -0.0001200 + 2 220.5000000 -0.0009230 + 3 50.2600000 -0.0046890 + 4 14.2400000 -0.0176820 + 5 4.5810000 -0.0489020 + 6 1.5800000 -0.0960090 + 7 0.5640000 -0.1363800 + 8 0.0734500 0.5751020 S 1 -1 2.805000E-02 1.000000E+00 -P 4 -1 1.534000E+00 2.278400E-02 -2 2.749000E-01 1.391070E-01 -3 7.362000E-02 5.003750E-01 -4 2.403000E-02 5.084740E-01 + 1 0.0280500 1.0000000 +P 3 + 1 1.5340000 0.0227840 + 2 0.2749000 0.1391070 + 3 0.0736200 0.5003750 P 1 -1 2.403000E-02 1.000000E+00 + 1 0.0240300 1.0000000 D 1 -1 1.144000E-01 1.0000000 + 1 0.1239000 1.0000000 BERYLLIUM -S 9 -1 2.940000E+03 6.800000E-04 -2 4.412000E+02 5.236000E-03 -3 1.005000E+02 2.660600E-02 -4 2.843000E+01 9.999300E-02 -5 9.169000E+00 2.697020E-01 -6 3.196000E+00 4.514690E-01 -7 1.159000E+00 2.950740E-01 -8 1.811000E-01 1.258700E-02 -9 5.890000E-02 -3.756000E-03 -S 9 -1 2.940000E+03 -1.230000E-04 -2 4.412000E+02 -9.660000E-04 -3 1.005000E+02 -4.831000E-03 -4 2.843000E+01 -1.931400E-02 -5 9.169000E+00 -5.328000E-02 -6 3.196000E+00 -1.207230E-01 -7 1.159000E+00 -1.334350E-01 -8 1.811000E-01 5.307670E-01 -9 5.890000E-02 5.801170E-01 +S 8 + 1 2940.0000000 0.0006800 + 2 441.2000000 0.0052360 + 3 100.5000000 0.0266060 + 4 28.4300000 0.0999930 + 5 9.1690000 0.2697020 + 6 3.1960000 0.4514690 + 7 1.1590000 0.2950740 + 8 0.1811000 0.0125870 +S 8 + 1 2940.0000000 -0.0001230 + 2 441.2000000 -0.0009660 + 3 100.5000000 -0.0048310 + 4 28.4300000 -0.0193140 + 5 9.1690000 -0.0532800 + 6 3.1960000 -0.1207230 + 7 1.1590000 -0.1334350 + 8 0.1811000 0.5307670 S 1 -1 5.890000E-02 1.000000E+00 -P 4 -1 3.619000E+00 2.911100E-02 -2 7.110000E-01 1.693650E-01 -3 1.951000E-01 5.134580E-01 -4 6.018000E-02 4.793380E-01 + 1 0.0589000 1.0000000 +P 3 + 1 3.6190000 0.0291110 + 2 0.7110000 0.1693650 + 3 0.1951000 0.5134580 P 1 -1 6.018000E-02 1.000000E+00 + 1 0.0601800 1.0000000 D 1 -1 2.354000E-01 1.0000000 + 1 0.2380000 1.0000000 BORON -S 9 -1 4.570000E+03 6.960000E-04 -2 6.859000E+02 5.353000E-03 -3 1.565000E+02 2.713400E-02 -4 4.447000E+01 1.013800E-01 -5 1.448000E+01 2.720550E-01 -6 5.131000E+00 4.484030E-01 -7 1.898000E+00 2.901230E-01 -8 3.329000E-01 1.432200E-02 -9 1.043000E-01 -3.486000E-03 -S 9 -1 4.570000E+03 -1.390000E-04 -2 6.859000E+02 -1.097000E-03 -3 1.565000E+02 -5.444000E-03 -4 4.447000E+01 -2.191600E-02 -5 1.448000E+01 -5.975100E-02 -6 5.131000E+00 -1.387320E-01 -7 1.898000E+00 -1.314820E-01 -8 3.329000E-01 5.395260E-01 -9 1.043000E-01 5.807740E-01 +S 8 + 1 4570.0000000 0.0006960 + 2 685.9000000 0.0053530 + 3 156.5000000 0.0271340 + 4 44.4700000 0.1013800 + 5 14.4800000 0.2720550 + 6 5.1310000 0.4484030 + 7 1.8980000 0.2901230 + 8 0.3329000 0.0143220 +S 8 + 1 4570.0000000 -0.0001390 + 2 685.9000000 -0.0010970 + 3 156.5000000 -0.0054440 + 4 44.4700000 -0.0219160 + 5 14.4800000 -0.0597510 + 6 5.1310000 -0.1387320 + 7 1.8980000 -0.1314820 + 8 0.3329000 0.5395260 S 1 -1 1.043000E-01 1.000000E+00 -P 4 -1 6.001000E+00 3.548100E-02 -2 1.241000E+00 1.980720E-01 -3 3.364000E-01 5.052300E-01 -4 9.538000E-02 4.794990E-01 + 1 0.1043000 1.0000000 +P 3 + 1 6.0010000 0.0354810 + 2 1.2410000 0.1980720 + 3 0.3364000 0.5052300 P 1 -1 9.538000E-02 1.000000E+00 + 1 0.0953800 1.0000000 D 1 -1 3.430000E-01 1.0000000 + 1 0.3430000 1.0000000 CARBON -S 9 -1 6.665000E+03 6.920000E-04 -2 1.000000E+03 5.329000E-03 -3 2.280000E+02 2.707700E-02 -4 6.471000E+01 1.017180E-01 -5 2.106000E+01 2.747400E-01 -6 7.495000E+00 4.485640E-01 -7 2.797000E+00 2.850740E-01 -8 5.215000E-01 1.520400E-02 -9 1.596000E-01 -3.191000E-03 -S 9 -1 6.665000E+03 -1.460000E-04 -2 1.000000E+03 -1.154000E-03 -3 2.280000E+02 -5.725000E-03 -4 6.471000E+01 -2.331200E-02 -5 2.106000E+01 -6.395500E-02 -6 7.495000E+00 -1.499810E-01 -7 2.797000E+00 -1.272620E-01 -8 5.215000E-01 5.445290E-01 -9 1.596000E-01 5.804960E-01 +S 8 + 1 6665.0000000 0.0006920 + 2 1000.0000000 0.0053290 + 3 228.0000000 0.0270770 + 4 64.7100000 0.1017180 + 5 21.0600000 0.2747400 + 6 7.4950000 0.4485640 + 7 2.7970000 0.2850740 + 8 0.5215000 0.0152040 +S 8 + 1 6665.0000000 -0.0001460 + 2 1000.0000000 -0.0011540 + 3 228.0000000 -0.0057250 + 4 64.7100000 -0.0233120 + 5 21.0600000 -0.0639550 + 6 7.4950000 -0.1499810 + 7 2.7970000 -0.1272620 + 8 0.5215000 0.5445290 S 1 -1 1.596000E-01 1.000000E+00 -P 4 -1 9.439000E+00 3.810900E-02 -2 2.002000E+00 2.094800E-01 -3 5.456000E-01 5.085570E-01 -4 1.517000E-01 4.688420E-01 + 1 0.1596000 1.0000000 +P 3 + 1 9.4390000 0.0381090 + 2 2.0020000 0.2094800 + 3 0.5456000 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1.085000E-03 + 5 2.214595E+02 3.831000E-03 + 6 1.009096E+02 1.142300E-02 + 7 4.840115E+01 2.579200E-02 + 8 2.398536E+01 4.481800E-02 + 9 1.218250E+01 4.459800E-02 + 10 6.242298E+00 -1.117700E-02 + 11 3.110944E+00 -1.381340E-01 + 12 1.509958E+00 -1.882850E-01 + 13 7.108450E-01 -1.073990E-01 + 14 2.731900E-01 4.448630E-01 + 15 1.042330E-01 6.402390E-01 P 1 -1 3.829100E-02 1.000000E+00 -D 8 -1 1.133440E+02 3.530000E-03 -2 3.364140E+01 2.578400E-02 -3 1.233100E+01 9.911900E-02 -4 4.994780E+00 2.390730E-01 -5 2.072800E+00 3.571990E-01 -6 8.307530E-01 3.621880E-01 -7 3.091780E-01 2.364610E-01 -8 1.001300E-01 6.011800E-02 -D 8 -1 1.133440E+02 -3.890000E-03 -2 3.364140E+01 -2.844200E-02 -3 1.233100E+01 -1.124290E-01 -4 4.994780E+00 -2.742570E-01 -5 2.072800E+00 -3.155460E-01 -6 8.307530E-01 5.710900E-02 -7 3.091780E-01 5.636040E-01 -8 1.001300E-01 3.846370E-01 + 1 3.829100E-02 1.0000000 +D 7 + 1 1.133440E+02 3.530000E-03 + 2 3.364140E+01 2.578400E-02 + 3 1.233100E+01 9.911900E-02 + 4 4.994780E+00 2.390730E-01 + 5 2.072800E+00 3.571990E-01 + 6 8.307530E-01 3.621880E-01 + 7 3.091780E-01 2.364610E-01 +D 7 + 1 1.133440E+02 -3.890000E-03 + 2 3.364140E+01 -2.844200E-02 + 3 1.233100E+01 -1.124290E-01 + 4 4.994780E+00 -2.742570E-01 + 5 2.072800E+00 -3.155460E-01 + 6 8.307530E-01 5.710900E-02 + 7 3.091780E-01 5.636040E-01 D 1 -1 1.001300E-01 1.000000E+00 + 1 1.001300E-01 1.0000000 F 2 -1 3.224300E+00 4.222490E-01 -2 7.758000E-01 7.714680E-01 + 1 3.224300E+00 4.222490E-01 + 2 7.758000E-01 7.714680E-01 COBALT -S 20 -1 4.675675E+06 7.979026E-06 -2 7.001615E+05 6.204071E-05 -3 1.593373E+05 3.261735E-04 -4 4.513046E+04 1.375360E-03 -5 1.472238E+04 4.979997E-03 -6 5.314222E+03 1.596434E-02 -7 2.072018E+03 4.552086E-02 -8 8.586188E+02 1.127385E-01 -9 3.735497E+02 2.268262E-01 -10 1.689229E+02 3.203074E-01 -11 7.829639E+01 2.374021E-01 -12 3.552123E+01 7.477686E-02 -13 1.704144E+01 9.581872E-02 -14 8.173000E+00 9.649911E-02 -15 3.610318E+00 1.623362E-02 -16 1.697047E+00 -4.535497E-04 -17 7.435320E-01 5.113519E-05 -18 1.583440E-01 -4.174508E-05 -19 7.503600E-02 4.027577E-05 -20 3.309100E-02 -5.789067E-06 -S 20 -1 4.675675E+06 -4.200240E-06 -2 7.001615E+05 -3.265831E-05 -3 1.593373E+05 -1.717644E-04 -4 4.513046E+04 -7.247853E-04 -5 1.472238E+04 -2.631462E-03 -6 5.314222E+03 -8.489272E-03 -7 2.072018E+03 -2.460619E-02 -8 8.586188E+02 -6.322059E-02 -9 3.735497E+02 -1.381957E-01 -10 1.689229E+02 -2.340680E-01 -11 7.829639E+01 -2.415002E-01 -12 3.552123E+01 3.035312E-02 -13 1.704144E+01 5.101341E-01 -14 8.173000E+00 4.974939E-01 -15 3.610318E+00 8.970746E-02 -16 1.697047E+00 -5.941034E-03 -17 7.435320E-01 2.175362E-04 -18 1.583440E-01 -5.480155E-04 -19 7.503600E-02 4.525804E-04 -20 3.309100E-02 -1.066748E-04 -S 20 -1 4.675675E+06 9.592692E-07 -2 7.001615E+05 7.461851E-06 -3 1.593373E+05 3.923137E-05 -4 4.513046E+04 1.657706E-04 -5 1.472238E+04 6.024335E-04 -6 5.314222E+03 1.955217E-03 -7 2.072018E+03 5.726326E-03 -8 8.586188E+02 1.512984E-02 -9 3.735497E+02 3.483973E-02 -10 1.689229E+02 6.570351E-02 -11 7.829639E+01 7.831503E-02 -12 3.552123E+01 -1.877037E-02 -13 1.704144E+01 -3.062663E-01 -14 8.173000E+00 -4.566429E-01 -15 3.610318E+00 1.378169E-01 -16 1.697047E+00 7.193676E-01 -17 7.435320E-01 3.992579E-01 -18 1.583440E-01 2.079933E-02 -19 7.503600E-02 -7.820663E-03 -20 3.309100E-02 3.533911E-03 -S 20 -1 4.675675E+06 -2.028840E-07 -2 7.001615E+05 -1.577580E-06 -3 1.593373E+05 -8.298813E-06 -4 4.513046E+04 -3.504154E-05 -5 1.472238E+04 -1.274655E-04 -6 5.314222E+03 -4.132695E-04 -7 2.072018E+03 -1.212261E-03 -8 8.586188E+02 -3.199318E-03 -9 3.735497E+02 -7.390972E-03 -10 1.689229E+02 -1.393649E-02 -11 7.829639E+01 -1.678575E-02 -12 3.552123E+01 4.149856E-03 -13 1.704144E+01 6.797646E-02 -14 8.173000E+00 1.075807E-01 -15 3.610318E+00 -4.166022E-02 -16 1.697047E+00 -2.128044E-01 -17 7.435320E-01 -2.381360E-01 -18 1.583440E-01 2.650788E-01 -19 7.503600E-02 5.722774E-01 -20 3.309100E-02 3.091556E-01 -S 20 -1 4.675675E+06 -3.863053E-07 -2 7.001615E+05 -3.068788E-06 -3 1.593373E+05 -1.564826E-05 -4 4.513046E+04 -6.883588E-05 -5 1.472238E+04 -2.377367E-04 -6 5.314222E+03 -8.213173E-04 -7 2.072018E+03 -2.229630E-03 -8 8.586188E+02 -6.467841E-03 -9 3.735497E+02 -1.325463E-02 -10 1.689229E+02 -2.946686E-02 -11 7.829639E+01 -2.599066E-02 -12 3.552123E+01 -8.499807E-03 -13 1.704144E+01 1.727316E-01 -14 8.173000E+00 1.512189E-01 -15 3.610318E+00 3.554509E-02 -16 1.697047E+00 -8.829353E-01 -17 7.435320E-01 2.143530E-01 -18 1.583440E-01 1.711865E+00 -19 7.503600E-02 -7.140037E-01 -20 3.309100E-02 -8.027727E-01 +S 19 + 1 4.675675E+06 7.979026E-06 + 2 7.001615E+05 6.204071E-05 + 3 1.593373E+05 3.261735E-04 + 4 4.513046E+04 1.375360E-03 + 5 1.472238E+04 4.979997E-03 + 6 5.314222E+03 1.596434E-02 + 7 2.072018E+03 4.552086E-02 + 8 8.586188E+02 1.127385E-01 + 9 3.735497E+02 2.268262E-01 + 10 1.689229E+02 3.203074E-01 + 11 7.829639E+01 2.374021E-01 + 12 3.552123E+01 7.477686E-02 + 13 1.704144E+01 9.581872E-02 + 14 8.173000E+00 9.649911E-02 + 15 3.610318E+00 1.623362E-02 + 16 1.697047E+00 -4.535497E-04 + 17 7.435320E-01 5.113519E-05 + 18 1.583440E-01 -4.174508E-05 + 19 7.503600E-02 4.027577E-05 +S 19 + 1 4.675675E+06 -4.200240E-06 + 2 7.001615E+05 -3.265831E-05 + 3 1.593373E+05 -1.717644E-04 + 4 4.513046E+04 -7.247853E-04 + 5 1.472238E+04 -2.631462E-03 + 6 5.314222E+03 -8.489272E-03 + 7 2.072018E+03 -2.460619E-02 + 8 8.586188E+02 -6.322059E-02 + 9 3.735497E+02 -1.381957E-01 + 10 1.689229E+02 -2.340680E-01 + 11 7.829639E+01 -2.415002E-01 + 12 3.552123E+01 3.035312E-02 + 13 1.704144E+01 5.101341E-01 + 14 8.173000E+00 4.974939E-01 + 15 3.610318E+00 8.970746E-02 + 16 1.697047E+00 -5.941034E-03 + 17 7.435320E-01 2.175362E-04 + 18 1.583440E-01 -5.480155E-04 + 19 7.503600E-02 4.525804E-04 +S 19 + 1 4.675675E+06 9.592692E-07 + 2 7.001615E+05 7.461851E-06 + 3 1.593373E+05 3.923137E-05 + 4 4.513046E+04 1.657706E-04 + 5 1.472238E+04 6.024335E-04 + 6 5.314222E+03 1.955217E-03 + 7 2.072018E+03 5.726326E-03 + 8 8.586188E+02 1.512984E-02 + 9 3.735497E+02 3.483973E-02 + 10 1.689229E+02 6.570351E-02 + 11 7.829639E+01 7.831503E-02 + 12 3.552123E+01 -1.877037E-02 + 13 1.704144E+01 -3.062663E-01 + 14 8.173000E+00 -4.566429E-01 + 15 3.610318E+00 1.378169E-01 + 16 1.697047E+00 7.193676E-01 + 17 7.435320E-01 3.992579E-01 + 18 1.583440E-01 2.079933E-02 + 19 7.503600E-02 -7.820663E-03 +S 19 + 1 4.675675E+06 -2.028840E-07 + 2 7.001615E+05 -1.577580E-06 + 3 1.593373E+05 -8.298813E-06 + 4 4.513046E+04 -3.504154E-05 + 5 1.472238E+04 -1.274655E-04 + 6 5.314222E+03 -4.132695E-04 + 7 2.072018E+03 -1.212261E-03 + 8 8.586188E+02 -3.199318E-03 + 9 3.735497E+02 -7.390972E-03 + 10 1.689229E+02 -1.393649E-02 + 11 7.829639E+01 -1.678575E-02 + 12 3.552123E+01 4.149856E-03 + 13 1.704144E+01 6.797646E-02 + 14 8.173000E+00 1.075807E-01 + 15 3.610318E+00 -4.166022E-02 + 16 1.697047E+00 -2.128044E-01 + 17 7.435320E-01 -2.381360E-01 + 18 1.583440E-01 2.650788E-01 + 19 7.503600E-02 5.722774E-01 +S 19 + 1 4.675675E+06 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-14 2.980030E-01 -2.800000E-04 -15 1.136180E-01 2.600000E-05 -16 4.162400E-02 -1.000000E-05 -P 16 -1 1.926778E+04 -1.500000E-05 -2 4.560986E+03 -1.310000E-04 -3 1.481436E+03 -7.580000E-04 -4 5.668671E+02 -3.363000E-03 -5 2.404910E+02 -1.205400E-02 -6 1.096105E+02 -3.542400E-02 -7 5.259491E+01 -8.128700E-02 -8 2.608361E+01 -1.369080E-01 -9 1.326143E+01 -1.390190E-01 -10 6.799778E+00 3.546800E-02 -11 3.393414E+00 3.384980E-01 -12 1.648766E+00 4.544330E-01 -13 7.762820E-01 2.797930E-01 -14 2.980030E-01 4.477600E-02 -15 1.136180E-01 -3.151000E-03 -16 4.162400E-02 1.317000E-03 -P 16 -1 1.926778E+04 -3.000000E-06 -2 4.560986E+03 -2.900000E-05 -3 1.481436E+03 -1.670000E-04 -4 5.668671E+02 -7.420000E-04 -5 2.404910E+02 -2.662000E-03 -6 1.096105E+02 -7.841000E-03 -7 5.259491E+01 -1.805100E-02 -8 2.608361E+01 -3.058000E-02 -9 1.326143E+01 -3.131200E-02 -10 6.799778E+00 1.131100E-02 -11 3.393414E+00 8.999000E-02 -12 1.648766E+00 1.307330E-01 -13 7.762820E-01 7.180800E-02 -14 2.980030E-01 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0.5030000 1.0000000 + + diff --git a/test/dune b/test/dune index ac1a612..f64deb7 100644 --- a/test/dune +++ b/test/dune @@ -6,6 +6,8 @@ test_linear_algebra test_particles test_gaussian_basis + test_gaussian_integrals + test_ao_basis )) (alias diff --git a/test/run_tests.ml b/test/run_tests.ml index 33c6572..ee583f2 100644 --- a/test/run_tests.ml +++ b/test/run_tests.ml @@ -9,6 +9,7 @@ let test_suites: unit Alcotest.test list = [ "Particles.Nuclei", Test_particles.Nuclei.tests; "Particles.Electrons", Test_particles.Electrons.tests; "Gaussian_basis.General_basis", Test_gaussian_basis.General_basis.tests; + "Ao_basis.Ao_basis_gaussian", Test_ao_basis.Ao_basis_gaussian.tests; ] let () = Alcotest.run "QCaml" test_suites diff --git a/test/water.xyz b/test/water.xyz index ca7842c..0d078a3 100644 --- a/test/water.xyz +++ b/test/water.xyz @@ -3,5 +3,3 @@ Water O 0. 0. 0. H -0.756950272703377558 0. -0.585882234512562827 H 0.756950272703377558 0. -0.585882234512562827 - -