mirror of https://gitlab.com/scemama/QCaml.git
Generalized F12
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97eacaba23
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0e34cde735
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@ -24,7 +24,7 @@ let cartesian t = t.cartesian
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let make ~cartesian ~basis nuclei =
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let make ~cartesian ~basis ?f12 nuclei =
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let overlap = lazy (
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Overlap.of_basis basis
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@ -46,9 +46,15 @@ let make ~cartesian ~basis nuclei =
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ERI.of_basis basis
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) in
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let f12_ints = lazy (
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F12.of_basis basis
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) in
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let f12_ints = lazy (
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let f12 =
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match f12 with
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| Some f12 -> f12
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| None -> failwith "Missing f12 factor"
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in
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F12.of_basis f12 basis
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)
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in
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{ basis ; overlap ; ortho ; eN_ints ; kin_ints ; ee_ints ; f12_ints ;
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cartesian ;
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@ -31,7 +31,7 @@ val cartesian : t -> bool
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(** {1 Creators} *)
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val make : cartesian:bool -> basis:Basis.t -> Nuclei.t -> t
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val make : cartesian:bool -> basis:Basis.t -> ?f12:F12.f12_factor -> Nuclei.t -> t
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(** Creates the data structure for atomic orbitals from a {Basis.t} and the
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molecular geometry {Nuclei.t} *)
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164
Basis/F12.ml
164
Basis/F12.ml
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@ -14,89 +14,86 @@ module Fis = FourIdxStorage
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include FourIdxStorage
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(*
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type gaussian_geminal =
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type f12_factor =
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{
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expo_s : float ;
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coef_g :
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*)
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(** Exponent of the geminal *)
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let expo_s = 1.0
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expo_s : float ;
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coef_g : float array;
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expo_sg : float array;
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expo_sg_inv : float array;
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}
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let make_gaussian_corr_factor expo_s coef_g expo_sg =
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s)) expo_sg
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in
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{
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expo_s ; coef_g ; expo_sg ; expo_sg_inv
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}
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(** Slater geminal *)
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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let coef_g =
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[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |]
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
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[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |]
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(* exp (-expo_s r) *)
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let gaussian_geminal expo_s =
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let coef_g =
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[| 0.3144 ; 0.3037 ; 0.1681 ; 0.09811 ; 0.06024 ; 0.03726 |];
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and expo_sg =
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[| 0.2209 ; 1.004 ; 3.622 ; 12.16 ; 45.87 ; 254.4 |];
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in
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make_gaussian_corr_factor expo_s coef_g expo_sg
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(*
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(** r12 * Slater *)
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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let coef_g =
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(** r12 * exp ( -expo_s * r) *)
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let gaussian_geminal_times_r12 expo_s =
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let coef_g =
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[| 0.2454 ; 0.2938 ; 0.1815 ; 0.11281 ; 0.07502 ; 0.05280 |]
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
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and expo_sg =
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[| 0.1824 ; 0.7118; 2.252 ; 6.474 ; 19.66 ; 77.92 |]
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*)
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(*
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(** Coefficients and exponents of the Gaussian fit of the Slater Geminal*)
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let coef_g =
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[|
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-3.4793465193721626604883567779324948787689208984375 ;
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-0.00571703486454788484955047422886309504974633455276489257812 ;
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4.14878218728681513738365538301877677440643310546875 ;
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0.202874298181392742623785352407139725983142852783203125 ;
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0.0819187742387294803858566183407674543559551239013671875 ;
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0.04225945671351955673644695821167260874062776565551757812 ;
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|]
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
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[|
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0.63172472556807146570889699432882480323314666748046875;
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26.3759196683467962429858744144439697265625;
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0.63172102793029016876147352377302013337612152099609375;
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7.08429025944207335641067402320913970470428466796875;
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42.4442841447001910637482069432735443115234375;
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391.44036073596890901171718724071979522705078125 ;
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|]
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*)
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in make_gaussian_corr_factor expo_s coef_g expo_sg
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(*
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Fit of 1/r:
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let coef_g = [|
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841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
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3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
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0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
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0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
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0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
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|]
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let expo_sg_inv =
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Array.map (fun x -> 1. /. (x *. expo_s *. expo_s))
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[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
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47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
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2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
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0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
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0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
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*)
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(* exp (-expo_s r) *)
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let gaussian_geminal' expo_s =
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let coef_g =
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[|
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-3.4793465193721626604883567779324948787689208984375 ;
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-0.00571703486454788484955047422886309504974633455276489257812 ;
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4.14878218728681513738365538301877677440643310546875 ;
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0.202874298181392742623785352407139725983142852783203125 ;
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0.0819187742387294803858566183407674543559551239013671875 ;
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0.04225945671351955673644695821167260874062776565551757812 ;
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|]
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and expo_sg =
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[|
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0.63172472556807146570889699432882480323314666748046875;
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26.3759196683467962429858744144439697265625;
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0.63172102793029016876147352377302013337612152099609375;
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7.08429025944207335641067402320913970470428466796875;
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42.4442841447001910637482069432735443115234375;
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391.44036073596890901171718724071979522705078125 ;
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|]
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in make_gaussian_corr_factor expo_s coef_g expo_sg
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let one_over_r =
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let coef_g = [|
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841.88478132 ; 70.590185207 ; 18.3616020768 ; 7.2608642093 ;
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3.57483416444 ; 2.01376031082 ; 1.24216542801 ; 0.81754348620 ;
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0.564546514023 ; 0.404228610699 ; 0.297458536575 ; 0.223321219537 ;
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0.169933732064 ; 0.130190978230 ; 0.099652303426 ; 0.075428246546 ;
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0.0555635614051 ; 0.0386791283055 ; 0.0237550435652 ; 0.010006278387 ;
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|]
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and expo_sg_inv =
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[| 84135.654509 ; 2971.58727634 ; 474.716025959 ; 130.676724560 ;
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47.3938388887 ; 20.2078651631 ; 9.5411021938 ; 4.8109546955 ;
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2.52795733067 ; 1.35894103210 ; 0.73586710268 ; 0.39557629706 ;
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0.20785895177 ; 0.104809693858 ; 0.049485682527 ; 0.021099788990 ;
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0.007652472186 ; 0.0021065225215 ; 0.0003365204879 ; 0.0000118855674 |]
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in make_gaussian_corr_factor 1.0 coef_g expo_sg_inv
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let class_of_contracted_shell_pair_couple shell_pair_couple =
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F12RR.contracted_class_shell_pair_couple
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expo_sg_inv coef_g shell_pair_couple
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@ -105,13 +102,16 @@ module Zero_m = struct
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let name = "F12"
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end
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let class_of_contracted_shell_pair_couple f12 shell_pair_couple =
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F12RR.contracted_class_shell_pair_couple
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f12.expo_sg_inv f12.coef_g shell_pair_couple
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let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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let filter_contracted_shell_pairs f12 ?(cutoff=integrals_cutoff) shell_pairs =
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List.map (fun pair ->
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match Cspc.make ~cutoff pair pair with
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| Some cspc ->
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let cls = class_of_contracted_shell_pair_couple cspc in
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let cls = class_of_contracted_shell_pair_couple f12 cspc in
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(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
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(* TODO \sum_k |coef_k * integral_k| *)
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| None -> (pair, -1.)
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@ -152,7 +152,7 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
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Overlap.of_basis basis
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|> Overlap.matrix
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in
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let lambda_inv = 1. /. expo_s in
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let lambda_inv = 1. /. f12.expo_s in
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*)
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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@ -183,7 +183,7 @@ let store_class basis ?(cutoff=integrals_cutoff) data contracted_shell_pair_coup
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let of_basis_serial basis =
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let of_basis_serial f12 basis =
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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@ -200,7 +200,7 @@ let of_basis_serial basis =
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let shell_pairs =
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Csp.of_contracted_shell_array shell
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|> filter_contracted_shell_pairs ~cutoff
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|> filter_contracted_shell_pairs f12 ~cutoff
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in
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Printf.printf "%d significant shell pairs computed in %f seconds\n"
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@ -238,7 +238,7 @@ let of_basis_serial basis =
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match cspc with
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| Some cspc ->
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let cls =
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class_of_contracted_shell_pair_couple cspc
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class_of_contracted_shell_pair_couple f12 cspc
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in
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store_class basis ~cutoff eri_array cspc cls
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| None -> ()
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@ -258,7 +258,7 @@ let of_basis_serial basis =
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let of_basis_parallel basis =
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let of_basis_parallel f12 basis =
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let n = Bs.size basis
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and shell = Bs.contracted_shells basis
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@ -306,7 +306,7 @@ let of_basis_parallel basis =
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let shell_pairs =
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Csp.of_contracted_shell_array shell
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|> filter_contracted_shell_pairs ~cutoff
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|> filter_contracted_shell_pairs f12 ~cutoff
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in
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if Parallel.master then
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@ -348,7 +348,7 @@ let of_basis_parallel basis =
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match cspc with
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| Some cspc ->
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let cls =
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class_of_contracted_shell_pair_couple cspc
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class_of_contracted_shell_pair_couple f12 cspc
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in
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result := (store_class_parallel ~cutoff cspc cls) :: !result;
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| None -> ()
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@ -369,7 +369,7 @@ let of_basis_parallel basis =
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Overlap.of_basis basis
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|> Overlap.matrix
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in
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let lambda_inv = 1. /. expo_s in
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let lambda_inv = 1. /. f12.expo_s in
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*)
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Farm.run ~ordered:false ~f input_stream
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|> Stream.iter (fun l ->
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@ -377,7 +377,7 @@ let of_basis_parallel basis =
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(*
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lambda_inv *. (s.{i_c,j_c} *. s.{k_c,l_c} -. value)
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*)
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value
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value
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|> set_chem eri_array i_c j_c k_c l_c) l);
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if Parallel.master then
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22
CI/F12CI.ml
22
CI/F12CI.ml
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@ -2,7 +2,6 @@ open Lacaml.D
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type t =
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{
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gamma : float;
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mo_basis : MOBasis.t ;
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aux_basis : MOBasis.t ;
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det_space : DeterminantSpace.t ;
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@ -55,12 +54,6 @@ let f_ij mo_basis ki kj =
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in
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CIMatrixElement.make integrals ki kj
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|> List.hd
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(*
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match Determinant.degrees ki kj with
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| (2,0)
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| (0,2) -> 0.5 *. gamma *. integral
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| _ -> gamma *. integral
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*)
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let is_internal det_space =
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@ -97,7 +90,7 @@ let is_internal det_space =
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Bitstring.logand aux_mask beta |> Bitstring.is_zero
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let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci =
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let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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(*
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let i_o1_alfa = h_ij aux_basis in
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@ -215,8 +208,7 @@ let dressing_vector gamma ~frozen_core aux_basis f12_amplitudes ci =
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let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filename () =
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let gamma = -0.5 /. F12.expo_s in
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let f12 = Util.of_some @@ Simulation.f12 simulation in
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let mo_num = MOBasis.size mo_basis in
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(* Add auxiliary basis set *)
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@ -232,7 +224,7 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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general_basis ; GeneralBasis.read aux_basis_filename
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]
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|> Basis.of_nuclei_and_general_basis nuclei
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|> Simulation.make ~charge ~multiplicity ~nuclei
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|> Simulation.make ~f12 ~charge ~multiplicity ~nuclei
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in
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let aux_basis =
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@ -257,11 +249,13 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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*)
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ignore @@ MOBasis.f12_ints aux_basis;
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let two_gamma_inv = -2. *. f12.F12.expo_s in
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let f = fun ki kj ->
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if ki <> kj then
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(f_ij aux_basis ki kj)
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else
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1./. gamma +. (f_ij aux_basis ki kj)
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two_gamma_inv +. (f_ij aux_basis ki kj)
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in
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let m_F =
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CI.create_matrix_spin f det_space
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@ -287,7 +281,7 @@ let make ~simulation ?(threshold=1.e-12) ~frozen_core ~mo_basis ~aux_basis_filen
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let rec iteration ?(state=1) psi =
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let delta =
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dressing_vector gamma ~frozen_core aux_basis (f12_amplitudes psi) ci
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dressing_vector ~frozen_core aux_basis (f12_amplitudes psi) ci
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in
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let f = 1.0 /. psi.{1,1} in
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@ -357,6 +351,6 @@ TODO SINGLE STATE HERE
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)
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in
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{ mo_basis ; aux_basis ; det_space ; ci ; eigensystem ; gamma }
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{ mo_basis ; aux_basis ; det_space ; ci ; eigensystem }
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@ -4,6 +4,7 @@ type t = {
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nuclei : Nuclei.t;
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basis : Basis.t;
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ao_basis : AOBasis.t;
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f12 : F12.f12_factor option;
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nuclear_repulsion : float;
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}
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@ -13,10 +14,12 @@ let electrons t = t.electrons
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let basis t = t.basis
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let ao_basis t = t.ao_basis
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let nuclear_repulsion t = t.nuclear_repulsion
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let f12 t = t.f12
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let make ?cartesian:(cartesian=false)
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?multiplicity:(multiplicity=1)
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?charge:(charge=0)
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?f12
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~nuclei
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basis
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=
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@ -34,7 +37,7 @@ let make ?cartesian:(cartesian=false)
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in
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let ao_basis =
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AOBasis.make ~basis ~cartesian nuclei
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AOBasis.make ?f12 ~basis ~cartesian nuclei
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in
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let nuclear_repulsion =
|
||||
|
|
@ -42,18 +45,18 @@ let make ?cartesian:(cartesian=false)
|
|||
in
|
||||
|
||||
{
|
||||
charge ; basis ; nuclei ; electrons ; ao_basis ;
|
||||
charge ; basis ; nuclei ; electrons ; ao_basis ; f12 ;
|
||||
nuclear_repulsion ;
|
||||
}
|
||||
|
||||
|
||||
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ~nuclei ?(aux_basis_filenames=[]) basis_filename =
|
||||
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ?f12 ~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 ~cartesian ~charge ~multiplicity ~nuclei basis)
|
||||
lazy (make ?f12 ~cartesian ~charge ~multiplicity ~nuclei basis)
|
||||
|> Parallel.broadcast
|
||||
|
||||
|
|
|
|||
|
|
@ -18,14 +18,18 @@ val ao_basis : t -> AOBasis.t
|
|||
val nuclear_repulsion : t -> float
|
||||
(** Nuclear repulsion energy *)
|
||||
|
||||
val f12 : t -> F12.f12_factor option
|
||||
(** f12 correlation factor *)
|
||||
|
||||
(** {1 Creation} *)
|
||||
|
||||
val make :
|
||||
?cartesian:bool ->
|
||||
?multiplicity:int -> ?charge:int -> nuclei:Nuclei.t -> Basis.t -> t
|
||||
?multiplicity:int -> ?charge:int -> ?f12:F12.f12_factor ->
|
||||
nuclei:Nuclei.t -> Basis.t -> t
|
||||
|
||||
val of_filenames :
|
||||
?cartesian:bool ->
|
||||
?multiplicity:int -> ?charge:int -> nuclei:string ->
|
||||
?aux_basis_filenames:string list -> string -> t
|
||||
?multiplicity:int -> ?charge:int -> ?f12:F12.f12_factor ->
|
||||
nuclei:string -> ?aux_basis_filenames:string list -> string -> t
|
||||
|
||||
|
|
|
|||
|
|
@ -358,7 +358,7 @@ let four_index_transform coef source =
|
|||
Stream.of_list range_mo
|
||||
|> Farm.run ~f:task ~ordered:false
|
||||
|> Stream.iter (fun l ->
|
||||
if Parallel.master then (Printf.eprintf "\r%d / %d%!" !n mo_num; incr n);
|
||||
if Parallel.master then (incr n ; Printf.eprintf "\r%d / %d%!" !n mo_num);
|
||||
Array.iter (fun (alpha, beta, gamma, delta, x) ->
|
||||
set_chem destination alpha beta gamma delta x) l);
|
||||
|
||||
|
|
|
|||
|
|
@ -23,6 +23,10 @@ let () =
|
|||
{ short='c' ; long="charge" ; opt=Optional;
|
||||
arg=With_arg "<int>";
|
||||
doc="Total charge of the molecule. Default is 0"; } ;
|
||||
|
||||
{ short='e' ; long="expo" ; opt=Optional;
|
||||
arg=With_arg "<float>";
|
||||
doc="Exponent of the Gaussian geminal"; } ;
|
||||
]
|
||||
end;
|
||||
|
||||
|
|
@ -39,6 +43,12 @@ let () =
|
|||
| None -> 0
|
||||
in
|
||||
|
||||
let expo =
|
||||
match Command_line.get "expo" with
|
||||
| Some x -> float_of_string x
|
||||
| None -> 1.0
|
||||
in
|
||||
|
||||
let multiplicity =
|
||||
match Command_line.get "multiplicity" with
|
||||
| Some x -> int_of_string x
|
||||
|
|
@ -50,8 +60,12 @@ let () =
|
|||
else Printing.ppf_dev_null
|
||||
in
|
||||
|
||||
let f12 =
|
||||
F12.gaussian_geminal expo
|
||||
in
|
||||
|
||||
let simulation =
|
||||
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
|
||||
Simulation.of_filenames ~f12 ~charge ~multiplicity ~nuclei:nuclei_file basis_file
|
||||
in
|
||||
|
||||
let hf = HartreeFock.make simulation in
|
||||
|
|
@ -64,7 +78,9 @@ let () =
|
|||
let fcif12 =
|
||||
F12CI.make ~simulation ~frozen_core:true ~mo_basis ~aux_basis_filename ()
|
||||
in
|
||||
|
||||
let ci = F12CI.ci fcif12 in
|
||||
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion simulation);
|
||||
|
||||
let _, e_cif12 = F12CI.eigensystem fcif12 in
|
||||
Format.fprintf ppf "FCI-F12 energy : %20.16f@." (e_cif12.{1} +. Simulation.nuclear_repulsion simulation);
|
||||
|
|
|
|||
Loading…
Reference in New Issue