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Added ERI.mli
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10
Basis/ERI.ml
10
Basis/ERI.ml
@ -6,6 +6,16 @@ open Bigarray
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type t = (float, float32_elt, fortran_layout) Bigarray.Genarray.t
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let get ~r1 ~r2 t =
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let i,k = r1
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and j,l = r2
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in
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t.{i,k,j,l}
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let get_chem t i j k l = get ~r1:(i,j) ~r2:(k,l) t
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let get_phys t i j k l = get ~r1:(i,k) ~r2:(j,l) t
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module Am = AngularMomentum
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module As = AtomicShell
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module Asp = AtomicShellPair
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29
Basis/ERI.mli
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29
Basis/ERI.mli
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@ -0,0 +1,29 @@
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type t
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val get : r1:int * int -> r2:int * int -> t -> float
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val get_chem : t -> int -> int -> int -> int -> float
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val get_phys : t -> int -> int -> int -> int -> float
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val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
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val contracted_class_shell_pairs :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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ContractedShellPair.t ->
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ContractedShellPair.t -> float Zmap.t
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val contracted_class_shell_pairs_vec :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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ContractedShellPair.t ->
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ContractedShellPair.t -> float Zmap.t
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val contracted_class_atomic_shell_pairs :
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?schwartz_p:float Zmap.t ->
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?schwartz_q:float Zmap.t ->
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AtomicShellPair.t ->
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AtomicShellPair.t -> float Zmap.t
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val of_basis : Basis.t -> t
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val to_file : filename:string -> t -> unit
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@ -69,3 +69,5 @@ let norm_scales t =
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norm_coef_scale_p_list
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|> Array.concat
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@ -2,6 +2,8 @@ open Lacaml.D
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open Simulation
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open Constants
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type t = Mat.t
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let make ~density simulation =
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@ -21,7 +23,8 @@ let make ~density simulation =
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if abs_float p > epsilon then
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for mu = 1 to nu do
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m_F.{mu,nu} <- m_F.{mu,nu} +. p *.
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(m_G.{mu,lambda,nu,sigma} -. 0.5 *. m_G.{mu,lambda,sigma,nu})
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(ERI.get_chem m_G mu lambda nu sigma
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-. 0.5 *. ERI.get_chem m_G mu lambda sigma nu)
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done
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done
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done
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