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104 lines
2.8 KiB
OCaml
104 lines
2.8 KiB
OCaml
open Linear_algebra
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open Gaussian_basis
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open Gaussian_integrals
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open Operators
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module Basis = Gaussian_basis.Basis
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type t =
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{
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basis : Basis.t ;
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overlap : Overlap.t lazy_t;
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multipole : Multipole.t lazy_t;
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ortho : Orthonormalization.t lazy_t;
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eN_ints : Electron_nucleus.t lazy_t;
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kin_ints : Kinetic.t lazy_t;
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ee_ints : Eri.t lazy_t;
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ee_lr_ints : Eri_long_range.t lazy_t;
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f12_ints : F12.t lazy_t;
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f12_over_r12_ints : Screened_eri.t lazy_t;
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cartesian : bool ;
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}
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let basis t = t.basis
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let size t = Matrix.dim1 (Lazy.force t.overlap)
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let overlap t = Lazy.force t.overlap
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let multipole t = Lazy.force t.multipole
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let ortho t = Lazy.force t.ortho
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let eN_ints t = Lazy.force t.eN_ints
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let kin_ints t = Lazy.force t.kin_ints
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let ee_ints t = Lazy.force t.ee_ints
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let ee_lr_ints t = Lazy.force t.ee_lr_ints
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let f12_ints t = Lazy.force t.f12_ints
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let f12_over_r12_ints t = Lazy.force t.f12_over_r12_ints
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let cartesian t = t.cartesian
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module Cs = Contracted_shell
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let values t point =
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let result = Vector.create (Basis.size t.basis) in
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let resultx = Vector.to_bigarray_inplace result in
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Array.iter (fun shell ->
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Cs.values shell point
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|> Array.iteri
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(fun i_c value ->
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let i = Cs.index shell + i_c + 1 in
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resultx.{i} <- value)
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) (Basis.contracted_shells t.basis);
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result
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let make ~basis ?(operators=[]) ?(cartesian=false) nuclei =
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let overlap = lazy (
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Overlap.of_basis basis
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) in
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let ortho = lazy (
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Lazy.force overlap
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|> Orthonormalization.make ~cartesian ~basis
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) in
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let eN_ints = lazy (
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Electron_nucleus.of_basis_nuclei ~basis nuclei
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) in
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let kin_ints = lazy (
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Kinetic.of_basis basis
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) in
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let ee_ints = lazy (
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Eri.of_basis basis
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) in
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let rec get_f12 = function
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| (Operator.F12 _ as f) :: _ -> f
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| [] -> failwith "Missing F12 operator"
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| _ :: rest -> get_f12 rest
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in
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let rec get_rs = function
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| (Operator.Range_sep _ as r) :: _ -> r
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| [] -> failwith "Missing range-separation operator"
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| _ :: rest -> get_rs rest
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in
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let ee_lr_ints = lazy (
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Eri_long_range.of_basis basis~operator:(get_rs operators)
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) in
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let f12_ints = lazy (
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F12.of_basis basis ~operator:(get_f12 operators)
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) in
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let f12_over_r12_ints = lazy (
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Screened_eri.of_basis basis ~operator:(get_f12 operators)
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) in
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let multipole = lazy (
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Multipole.of_basis basis
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) in
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{ basis ; overlap ; multipole ; ortho ; eN_ints ; kin_ints ; ee_ints ;
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ee_lr_ints ; f12_ints ; f12_over_r12_ints ; cartesian }
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