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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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commit
6ee1e7b49e
1
configure
vendored
1
configure
vendored
@ -330,7 +330,6 @@ EOF
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
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eval $(opam env)
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eval $(opam env)
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EOF
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execute << EOF
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execute << EOF
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opam install -y \${OCAML_PACKAGES} || exit 1
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opam install -y \${OCAML_PACKAGES} || exit 1
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EOF
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EOF
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@ -47,6 +47,7 @@
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pages = {084103},
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pages = {084103},
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author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
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author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
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title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
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title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
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journal = {The Journal of Chemical Physics}
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}
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}
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@article{Caffarel_2019,
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@article{Caffarel_2019,
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@ -3,7 +3,8 @@ open Sexplib.Std
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type t = int64 array [@@deriving sexp]
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type t = int64 array [@@deriving sexp]
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let to_int64_array (x:t) = (x:int64 array)
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external to_int64_array : t -> int64 array = "%identity"
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external of_int64_array_no_check : int64 array -> t = "%identity"
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let to_alpha_beta x =
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let to_alpha_beta x =
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@ -61,7 +62,6 @@ let of_int64_array ~n_int ~alpha ~beta x =
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end;
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end;
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x
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x
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let of_int64_array_no_check x = x
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let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
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let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
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let ba, bb =
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let ba, bb =
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@ -196,8 +196,9 @@ end = struct
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let write_psi_coef ~n_det ~n_states c =
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let write_psi_coef ~n_det ~n_states c =
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let n_det = Det_number.to_int n_det
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let n_det = Det_number.to_int n_det
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and c = Array.to_list c
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and c =
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|> List.map Det_coef.to_float
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Array.map Det_coef.to_float c
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|> Array.to_list
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and n_states =
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and n_states =
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States_number.to_int n_states
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States_number.to_int n_states
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in
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in
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@ -239,12 +240,11 @@ end = struct
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assert (n_int = dim.(0));
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assert (n_int = dim.(0));
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assert (dim.(1) = 2);
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assert (dim.(1) = 2);
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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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assert (dim.(2) = (Det_number.to_int (read_n_det ())));
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List.init dim.(2) (fun i ->
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Array.init dim.(2) (fun i ->
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Array.sub data (2*n_int*i) (2*n_int) )
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Array.sub data (2*n_int*i) (2*n_int) )
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|> List.map (Determinant.of_int64_array
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|> Array.map (Determinant.of_int64_array
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~n_int:(N_int_number.of_int n_int)
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~n_int:(N_int_number.of_int n_int)
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~alpha:n_alpha ~beta:n_beta )
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~alpha:n_alpha ~beta:n_beta )
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|> Array.of_list
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;;
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;;
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let write_psi_det ~n_int ~n_det d =
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let write_psi_det ~n_int ~n_det d =
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@ -363,7 +363,7 @@ Determinants ::
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"
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"
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(b.expected_s2 |> Positive_float.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.n_det |> Det_number.to_string)
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(b.n_det |> Det_number.to_string)
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(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat "\t")
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(b.state_average_weight |> Array.map Positive_float.to_string |> Array.to_list |> String.concat "\t")
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det_text
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det_text
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|> Rst_string.of_string
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|> Rst_string.of_string
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;;
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;;
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@ -387,10 +387,10 @@ psi_det = %s
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(b.n_states |> States_number.to_string)
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(b.n_states |> States_number.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.expected_s2 |> Positive_float.to_string)
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(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
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(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
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(b.psi_coef |> Array.to_list |> List.map Det_coef.to_string
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(b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
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|> String.concat ", ")
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|> String.concat ", ")
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(b.psi_det |> Array.to_list |> List.map (Determinant.to_string
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(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
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~mo_num) |> String.concat "\n\n")
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|> String.concat "\n\n")
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;;
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;;
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let of_rst r =
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let of_rst r =
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