mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-12-22 04:13:33 +01:00
76 lines
2.3 KiB
OCaml
76 lines
2.3 KiB
OCaml
(** Set of contracted Gaussians differing only by the powers of x, y and z, with a
|
|
constant {!AngularMomentum.t}.
|
|
|
|
{%
|
|
\begin{align*}
|
|
\chi_{n_x,n_y,n_z}(r) & = f(n_x,n_y,n_z) \sum_{i=1}^{m} \mathcal{N}_i d_i g_{i\,n_x,n_y,n_z}(r) \\
|
|
& = (x-X_A)^{n_x} (y-Y_A)^{n_y} (z-Z_A)^{n_z} f(n_x,n_y,n_z) \sum_{i=1}^{m} \mathcal{N}_i d_i \exp \left( -\alpha_i |r-R_A|^2 \right)
|
|
\end{align*}
|
|
%}
|
|
|
|
where:
|
|
|
|
- {% $g_{i\,n_x,n_y,n_z}(r)$ %} is the i-th {!PrimitiveShell.t}
|
|
|
|
- {% $n_x + n_y + n_z = l$ %}, the total angular momentum
|
|
|
|
- {% $\alpha_i$ %} are the exponents (tabulated)
|
|
|
|
- {% $d_i$ %} are the contraction coefficients
|
|
|
|
- {% $\mathcal{N}_i$ %} is the normalization coefficient of the i-th primitive shell
|
|
({!PrimitiveShell.norm_coef})
|
|
|
|
- {% $f(n_x,n_y,n_z)$ %} is a scaling factor adjusting the normalization coefficient for the
|
|
particular powers of {% $x,y,z$ %} ({!PrimitiveShell.norm_coef_scale})
|
|
|
|
*)
|
|
|
|
type t
|
|
|
|
val make : ?index:int -> (float * PrimitiveShell.t) array -> t
|
|
(** Creates a contracted shell from a list of coefficients and primitives. *)
|
|
|
|
val with_index : t -> int -> t
|
|
(** Returns a copy of the contracted shell with a modified index. *)
|
|
|
|
val index : t -> int
|
|
(** Index in the basis set, represented as an array of contracted shells. *)
|
|
|
|
val center : t -> Coordinate.t
|
|
(** Coordinate of the center {% $\mathbf{A} = (X_A,Y_A,Z_A)$ %}. *)
|
|
|
|
val ang_mom : t -> AngularMomentum.t
|
|
(** Total angular momentum : {% $l = n_x + n_y + n_z$ %}. *)
|
|
|
|
val size : t -> int
|
|
(** Number of primitive functions, {% $m$ %} in the definition. *)
|
|
|
|
val primitives : t -> PrimitiveShell.t array
|
|
(** Array of primitive gaussians *)
|
|
|
|
val exponents : t -> float array
|
|
(** Array of exponents {% $\alpha_i$ %}. *)
|
|
|
|
val coefficients : t -> float array
|
|
(** Array of contraction coefficients {% $d_i$ %}. *)
|
|
|
|
val normalizations : t -> float array
|
|
(** Normalization coefficients {% $\mathcal{N}_i$ %} of the primitive shells. *)
|
|
|
|
val norm_scales : t -> float array
|
|
(** Scaling factors {% $f(n_x,n_y,n_z)$ %}, given in the same order as
|
|
[AngularMomentum.zkey_array ang_mom]. *)
|
|
|
|
val size_of_shell : t -> int
|
|
(** Number of contracted functions in the shell: length of {!norm_coef_scale}. *)
|
|
|
|
val zkey_array : t -> Zkey.t array
|
|
(** Returns the array of Zkeys associated with the contracted shell. *)
|
|
|
|
|
|
(** {2 Printers} *)
|
|
|
|
val pp : Format.formatter -> t -> unit
|
|
|