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CAS+EN2 in the presence of auxiliary basis OK
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@ -91,3 +91,10 @@ let of_nuclei_and_basis_filename ~nuclei filename =
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of_nuclei_and_general_basis nuclei general_basis
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of_nuclei_and_general_basis nuclei general_basis
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let of_nuclei_and_basis_filenames ~nuclei filenames =
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let general_basis =
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GeneralBasis.read_many filenames
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in
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of_nuclei_and_general_basis nuclei general_basis
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@ -18,6 +18,11 @@ val of_nuclei_and_basis_filename : nuclei:Nuclei.t -> string -> t
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from a file.
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from a file.
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*)
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*)
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val of_nuclei_and_basis_filenames : nuclei:Nuclei.t -> string list -> t
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(** Same as {!of_nuclei_and_general_basis}, but taking the {!GeneralBasis.t}
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from multiple files.
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*)
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val size : t -> int
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val size : t -> int
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(** Number of contracted basis functions. *)
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(** Number of contracted basis functions. *)
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@ -78,6 +78,18 @@ let read filename =
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loop ()
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loop ()
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let read_many filenames =
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let h = Hashtbl.create 63 in
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let l =
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List.map read filenames
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|> List.concat
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in
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List.iter (fun (k,v) ->
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let l = Hashtbl.find_all h k in
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Hashtbl.replace h k (Array.concat (v::l) )
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) l;
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Hashtbl.fold (fun k v accu -> (k, v)::accu) h []
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let string_of_primitive ?id prim =
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let string_of_primitive ?id prim =
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match id with
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match id with
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@ -51,6 +51,13 @@ val read : string -> t
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*)
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*)
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val read_many : string list -> t
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(** Reads multiple basis set files and return an association list where
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the key is an {!Element.t} and the value is the parsed basis set.
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This function is usually used to add an auxiliary basis set.
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*)
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val read_element : in_channel -> element_basis option
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val read_element : in_channel -> element_basis option
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(** Reads an element from the input channel [ic]. For example,
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(** Reads an element from the input channel [ic]. For example,
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{[
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{[
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7
CI/CI.ml
7
CI/CI.ml
@ -394,7 +394,7 @@ let make ?(n_states=1) det_space =
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Matrix.mm ~transa:`T m_H psi
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Matrix.mm ~transa:`T m_H psi
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in
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in
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let eigenvectors, eigenvalues =
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let eigenvectors, eigenvalues =
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Davidson.make ~threshold:1.e-12 ~n_states diagonal matrix_prod
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Davidson.make ~threshold:1.e-6 ~n_states diagonal matrix_prod
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in
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in
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let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
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let eigenvalues = Vec.map (fun x -> x +. e_shift) eigenvalues in
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eigenvectors, eigenvalues
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eigenvectors, eigenvalues
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@ -415,9 +415,12 @@ let second_order_sum { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
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let cls = MOClass.mo_class_array mo_class in
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let cls = MOClass.mo_class_array mo_class in
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Util.list_range 1 (MOBasis.size mo_basis)
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Util.list_range 1 (MOBasis.size mo_basis)
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|> List.filter (fun i -> match cls.(i) with
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|> List.filter (fun i -> match cls.(i) with
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| MOClass.Inactive _
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| MOClass.Active _
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| MOClass.Virtual _ -> true
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| MOClass.Auxiliary _
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| MOClass.Deleted _
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| MOClass.Deleted _
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| MOClass.Core _ -> false
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| MOClass.Core _ -> false
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| _ -> true
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)
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)
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|> Array.of_list
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|> Array.of_list
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in
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in
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@ -226,15 +226,15 @@ let fock_diag det_space det =
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alfa, beta
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alfa, beta
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let cas_of_mo_basis mo_basis n m =
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let spin_of_mo_basis mo_basis f =
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let s = MOBasis.simulation mo_basis in
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let s = MOBasis.simulation mo_basis in
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let e = Simulation.electrons s in
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let e = Simulation.electrons s in
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let n_alfa = Electrons.n_alfa e
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let n_alfa = Electrons.n_alfa e
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and n_beta = Electrons.n_beta e in
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and n_beta = Electrons.n_beta e in
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let det_a =
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let det_a = f n_alfa
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Ss.cas_of_mo_basis mo_basis n_alfa n m
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and det_b = f n_beta
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and det_b =
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Ss.cas_of_mo_basis mo_basis n_beta n m
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in
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in
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let mo_class = Ss.mo_class det_a in
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let mo_class = Ss.mo_class det_a in
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let determinants =
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let determinants =
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@ -248,8 +248,31 @@ let cas_of_mo_basis mo_basis n m =
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Format.printf "Number of determinants : %d %d %d\n%!"
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Format.printf "Number of determinants : %d %d %d\n%!"
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n_det_alfa n_det_beta ndet;
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n_det_alfa n_det_beta ndet;
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Spin (det_alfa, det_beta)
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Spin (det_alfa, det_beta)
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in
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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let arbitrary_of_mo_basis mo_basis f =
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let s = MOBasis.simulation mo_basis in
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let e = Simulation.electrons s in
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let n_alfa = Electrons.n_alfa e
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and n_beta = Electrons.n_beta e in
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let det_a = f n_alfa
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and det_b = f n_beta
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in
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let mo_class = Ss.mo_class det_a in
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let determinants =
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let det_alfa = Ss.spin_determinants det_a
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and det_beta = Ss.spin_determinants det_b
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in
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let n_det_beta = Array.length det_beta in
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let n_det_alfa = Array.length det_alfa in
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let ndet = n_det_alfa * n_det_beta in
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Format.printf "Number of determinants : %d %d %d\n%!"
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n_det_alfa n_det_beta ndet;
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(*
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let det = Array.make n_det_alfa
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let det = Array.make n_det_alfa
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(Array.init n_det_beta (fun i -> i))
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(Array.init n_det_beta (fun i -> i))
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in
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in
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@ -261,49 +284,70 @@ let cas_of_mo_basis mo_basis n m =
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Arbitrary {
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Arbitrary {
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det_alfa ; det_beta ; det ; index_start
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det_alfa ; det_beta ; det ; index_start
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}
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}
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*)
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in
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in
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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let cas_of_mo_basis mo_basis n m =
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let f n_alfa =
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Ss.cas_of_mo_basis mo_basis n_alfa n m
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in
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spin_of_mo_basis mo_basis f
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let fci_of_mo_basis ?(frozen_core=true) mo_basis =
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let fci_of_mo_basis ?(frozen_core=true) mo_basis =
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let f n_alfa =
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Ss.fci_of_mo_basis ~frozen_core mo_basis n_alfa
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in
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spin_of_mo_basis mo_basis f
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let fci_f12_of_mo_basis ?(frozen_core=true) mo_basis mo_num =
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let s = MOBasis.simulation mo_basis in
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let s = MOBasis.simulation mo_basis in
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let e = Simulation.electrons s in
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let e = Simulation.electrons s in
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let n_alfa = Electrons.n_alfa e
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let n_alfa = Electrons.n_alfa e
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and n_beta = Electrons.n_beta e in
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and n_beta = Electrons.n_beta e in
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let det_a =
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let n_core =
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Ss.fci_of_mo_basis ~frozen_core mo_basis n_alfa
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if frozen_core then
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and det_b =
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(Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
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Ss.fci_of_mo_basis ~frozen_core mo_basis n_beta
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else 0
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in
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in
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let mo_class = Ss.mo_class det_a in
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let n, m =
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let determinants =
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(n_alfa + n_beta - n_core),
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let det_alfa = Ss.spin_determinants det_a
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(mo_num - n_core)
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and det_beta = Ss.spin_determinants det_b
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in
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in
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let n_det_beta = Array.length det_beta in
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let f n_alfa =
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let n_det_alfa = Array.length det_alfa in
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Ss.cas_of_mo_basis mo_basis n_alfa n m
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let ndet = n_det_alfa * n_det_beta in
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Format.printf "Number of determinants : %d %d %d\n%!"
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n_det_alfa n_det_beta ndet;
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Spin (det_alfa, det_beta)
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(*
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let det = Array.make n_det_alfa
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(Array.init n_det_beta (fun i -> i))
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in
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in
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let index_start = Array.init (n_det_alfa+1) (fun i -> i*n_det_beta) in
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let r =
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let ndet = (index_start.(n_det_alfa)) in
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spin_of_mo_basis mo_basis f
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in
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{ r with mo_class =
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MOClass.to_list r.mo_class
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|> List.map (fun i ->
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match i with
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| MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i
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| i -> i)
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|> MOClass.of_list }
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Format.printf "Number of determinants : %d %d %d\n%!"
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n_det_alfa n_det_beta ndet;
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let cas_f12_of_mo_basis mo_basis n m mo_num =
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Arbitrary {
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let f n_alfa =
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det_alfa ; det_beta ; det ; index_start
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Ss.cas_of_mo_basis mo_basis n_alfa n m
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in
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let r =
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spin_of_mo_basis mo_basis f
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in
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{ r with mo_class =
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MOClass.to_list r.mo_class
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|> List.map (fun i ->
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match i with
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| MOClass.Virtual i when i > mo_num -> MOClass.Auxiliary i
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| i -> i)
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|> MOClass.of_list
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}
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}
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*)
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in
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{ n_alfa ; n_beta ; mo_class ; mo_basis ; determinants }
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let pp_det_space ppf t =
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let pp_det_space ppf t =
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@ -57,7 +57,16 @@ val fci_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> t
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*)
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*)
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val cas_of_mo_basis : MOBasis.t -> int -> int -> t
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val cas_of_mo_basis : MOBasis.t -> int -> int -> t
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(** Creates a CAS(n,m) space of determinants.
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(** Creates a CAS(n,m) space of determinants. *)
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val fci_f12_of_mo_basis : ?frozen_core:bool -> MOBasis.t -> int -> t
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(** Creates the active space to perform a FCI-F12 with an
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auxiliary basis set. *)
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val cas_f12_of_mo_basis : MOBasis.t -> int -> int -> int -> t
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(** [cas_of_mo_basis mo_basis m n mo_num] Creates a CAS(n,m) space
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of determinants with an auxiliary basis set defined as the MOs from
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[mo_num+1] to [MOBasis.size mo_basis].
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*)
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*)
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(** {2 Printing} *)
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(** {2 Printing} *)
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@ -4,6 +4,7 @@ type mo_class =
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Deleted of int (* Always unoccupied *)
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| Deleted of int (* Always unoccupied *)
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| Auxiliary of int (* Auxiliary basis function *)
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type t = mo_class list
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type t = mo_class list
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@ -14,6 +15,7 @@ let pp_mo_occ ppf = function
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| Active i -> Format.fprintf ppf "@[Active %d@]" i
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| Active i -> Format.fprintf ppf "@[Active %d@]" i
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| Virtual i -> Format.fprintf ppf "@[Virtual %d@]" i
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| Virtual i -> Format.fprintf ppf "@[Virtual %d@]" i
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| Deleted i -> Format.fprintf ppf "@[Deleted %d@]" i
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| Deleted i -> Format.fprintf ppf "@[Deleted %d@]" i
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| Auxiliary i -> Format.fprintf ppf "@[Auxiliary %d@]" i
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@ -62,6 +64,14 @@ let deleted_mos t =
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|> Util.list_some
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|> Util.list_some
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let virtual_mos t =
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List.map (fun x ->
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match x with
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| Auxiliary i -> Some i
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| _ -> None ) t
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|> Util.list_some
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let mo_class_array t =
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let mo_class_array t =
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let sze = List.length t + 1 in
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let sze = List.length t + 1 in
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let result = Array.make sze (Deleted 0) in
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let result = Array.make sze (Deleted 0) in
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@ -72,6 +82,7 @@ let mo_class_array t =
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| Active i -> result.(i) <- Active i
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| Active i -> result.(i) <- Active i
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| Virtual i -> result.(i) <- Virtual i
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| Virtual i -> result.(i) <- Virtual i
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| Deleted i -> result.(i) <- Deleted i
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| Deleted i -> result.(i) <- Deleted i
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| Auxiliary i -> result.(i) <- Auxiliary i
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) t;
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) t;
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result
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result
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@ -96,15 +107,22 @@ let fci ?(frozen_core=true) mo_basis =
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let cas_sd mo_basis n m =
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let cas_sd mo_basis n m =
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let mo_num = MOBasis.size mo_basis in
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let mo_num = MOBasis.size mo_basis in
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let n_alfa = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_alfa in
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let n_alfa = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_alfa in
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let n_beta = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_alfa in
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let n_beta = MOBasis.simulation mo_basis |> Simulation.electrons |> Electrons.n_beta in
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let n_unpaired = n_alfa - n_beta in
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let n_unpaired = n_alfa - n_beta in
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let last_inactive = n_alfa - (n + n_unpaired)/2 in
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let n_alfa_in_cas = (n - n_unpaired)/2 in
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let last_inactive = n_alfa - n_alfa_in_cas in
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let last_active = last_inactive + m in
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let last_active = last_inactive + m in
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let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in
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let ncore =
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(Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2
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|> min last_inactive
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in
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of_list (
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of_list (
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List.concat [
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List.concat [
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if ncore > 0 then
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Util.list_range 1 ncore
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Util.list_range 1 ncore
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|> List.map (fun i -> Core i) ;
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|> List.map (fun i -> Core i)
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else
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[] ;
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Util.list_range (ncore+1) last_inactive
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Util.list_range (ncore+1) last_inactive
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|> List.map (fun i -> Inactive i) ;
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|> List.map (fun i -> Inactive i) ;
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Util.list_range (last_inactive+1) last_active
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Util.list_range (last_inactive+1) last_active
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@ -114,3 +132,4 @@ let cas_sd mo_basis n m =
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]
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]
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)
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)
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@ -6,6 +6,7 @@ type mo_class =
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Active of int (* With 0,1 or 2 holes or particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Virtual of int (* With 0,1 or 2 particles *)
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| Deleted of int (* Always unoccupied *)
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| Deleted of int (* Always unoccupied *)
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| Auxiliary of int (* Function of the auxiliary basis set *)
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type t
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type t
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|
@ -47,12 +47,12 @@ let make ?cartesian:(cartesian=false)
|
|||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
let of_filenames ?cartesian:(cartesian=false) ?multiplicity:(multiplicity=1) ?charge:(charge=0) ~nuclei basis_filename =
|
let of_filenames ?(cartesian=false) ?(multiplicity=1) ?(charge=0) ~nuclei ?(aux_basis_filenames=[]) basis_filename =
|
||||||
let nuclei =
|
let nuclei =
|
||||||
Nuclei.of_filename nuclei
|
Nuclei.of_filename nuclei
|
||||||
in
|
in
|
||||||
let basis =
|
let basis =
|
||||||
Basis.of_nuclei_and_basis_filename ~nuclei basis_filename
|
Basis.of_nuclei_and_basis_filenames ~nuclei (basis_filename :: aux_basis_filenames)
|
||||||
in
|
in
|
||||||
lazy (make ~cartesian ~charge ~multiplicity ~nuclei basis)
|
lazy (make ~cartesian ~charge ~multiplicity ~nuclei basis)
|
||||||
|> Parallel.broadcast
|
|> Parallel.broadcast
|
||||||
|
@ -26,4 +26,6 @@ val make :
|
|||||||
|
|
||||||
val of_filenames :
|
val of_filenames :
|
||||||
?cartesian:bool ->
|
?cartesian:bool ->
|
||||||
?multiplicity:int -> ?charge:int -> nuclei:string -> string -> t
|
?multiplicity:int -> ?charge:int -> nuclei:string ->
|
||||||
|
?aux_basis_filenames:string list -> string -> t
|
||||||
|
|
||||||
|
89
run_fci_f12.ml
Normal file
89
run_fci_f12.ml
Normal file
@ -0,0 +1,89 @@
|
|||||||
|
let () =
|
||||||
|
let open Command_line in
|
||||||
|
begin
|
||||||
|
set_header_doc (Sys.argv.(0) ^ " - QCaml command");
|
||||||
|
set_description_doc "Runs a Hartree-Fock calculation";
|
||||||
|
set_specs
|
||||||
|
[ { short='b' ; long="basis" ; opt=Mandatory;
|
||||||
|
arg=With_arg "<string>";
|
||||||
|
doc="Name of the file containing the basis set"; } ;
|
||||||
|
|
||||||
|
{ short='a' ; long="aux_basis" ; opt=Mandatory;
|
||||||
|
arg=With_arg "<string>";
|
||||||
|
doc="Name of the file containing the auxiliary basis set"; } ;
|
||||||
|
|
||||||
|
{ short='x' ; long="xyz" ; opt=Mandatory;
|
||||||
|
arg=With_arg "<string>";
|
||||||
|
doc="Name of the file containing the nuclear coordinates in xyz format"; } ;
|
||||||
|
|
||||||
|
{ short='m' ; long="multiplicity" ; opt=Optional;
|
||||||
|
arg=With_arg "<int>";
|
||||||
|
doc="Spin multiplicity (2S+1). Default is singlet"; } ;
|
||||||
|
|
||||||
|
{ short='c' ; long="charge" ; opt=Optional;
|
||||||
|
arg=With_arg "<int>";
|
||||||
|
doc="Total charge of the molecule. Default is 0"; } ;
|
||||||
|
]
|
||||||
|
end;
|
||||||
|
|
||||||
|
(* Handle options *)
|
||||||
|
let basis_file = Util.of_some @@ Command_line.get "basis" in
|
||||||
|
|
||||||
|
let aux_basis_file = Util.of_some @@ Command_line.get "aux_basis" in
|
||||||
|
|
||||||
|
let nuclei_file = Util.of_some @@ Command_line.get "xyz" in
|
||||||
|
|
||||||
|
let charge =
|
||||||
|
match Command_line.get "charge" with
|
||||||
|
| Some x -> int_of_string x
|
||||||
|
| None -> 0
|
||||||
|
in
|
||||||
|
|
||||||
|
let multiplicity =
|
||||||
|
match Command_line.get "multiplicity" with
|
||||||
|
| Some x -> int_of_string x
|
||||||
|
| None -> 1
|
||||||
|
in
|
||||||
|
|
||||||
|
let ppf =
|
||||||
|
if Parallel.master then Format.std_formatter
|
||||||
|
else Printing.ppf_dev_null
|
||||||
|
in
|
||||||
|
|
||||||
|
let s' =
|
||||||
|
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
|
||||||
|
in
|
||||||
|
|
||||||
|
let hf = HartreeFock.make s' in
|
||||||
|
Format.fprintf ppf "@[%a@]@." HartreeFock.pp_hf hf;
|
||||||
|
|
||||||
|
let mos' =
|
||||||
|
MOBasis.of_hartree_fock hf
|
||||||
|
in
|
||||||
|
|
||||||
|
let mo_num =
|
||||||
|
MOBasis.size mos'
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
let s =
|
||||||
|
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file
|
||||||
|
~aux_basis_filenames:[aux_basis_file] basis_file
|
||||||
|
in
|
||||||
|
|
||||||
|
let mos =
|
||||||
|
MOBasis.of_mo_basis s mos'
|
||||||
|
in
|
||||||
|
|
||||||
|
let space =
|
||||||
|
DeterminantSpace.fci_f12_of_mo_basis mos ~frozen_core:false mo_num
|
||||||
|
in
|
||||||
|
|
||||||
|
let ci = CI.make space in
|
||||||
|
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s);
|
||||||
|
(*
|
||||||
|
let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
|
||||||
|
Util.list_range 1 (DeterminantSpace.size space)
|
||||||
|
|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
|
||||||
|
*)
|
||||||
|
|
Loading…
Reference in New Issue
Block a user