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5.2 KiB
5.2 KiB
Atomic shell pair
Data structure to represent pairs of atomic shells. The products of functions in the shell pair are one-electron functions.
An atomic shell pair is an array of pairs of contracted shells.
Type
type t
open Common
Access
val atomic_shell_a : t -> Atomic_shell.t
val atomic_shell_b : t -> Atomic_shell.t
val contracted_shell_pairs : t -> Contracted_shell_pair.t list
val ang_mom : t -> Angular_momentum.t
val monocentric : t -> bool
val norm_scales : t -> float array
val a_minus_b : t -> Coordinate.t
val a_minus_b_sq : t -> float
atomic_shell_a |
Returns the first Atomic_shell.t which was used to build the atomic shell pair. |
atomic_shell_b |
Returns the second Atomic_shell.t which was used to build the atomic shell pair. |
contracted_shell_pairs |
Returns an array of ContractedShellPair.t , containing all the pairs of contracted functions used to build the atomic shell pair. |
norm_scales |
norm_coef.(i) / norm_coef.(0) |
ang_mom |
Total angular Momentum |
monocentric |
If true, the two atomic shells have the same center. |
a_minus_b |
Returns $A-B$ |
a_minus_b_sq |
Returns $\vert A-B \vert^2$ |
Creation
val make : ?cutoff:float -> Atomic_shell.t -> Atomic_shell.t -> t option
Creates an atomic shell pair from two atomic shells.
The contracted shell pairs contains the only pairs of primitives for which
the norm is greater than cutoff
.
If all the contracted shell pairs are not significant, the function returns
None
.
val of_atomic_shell_array : ?cutoff:float -> Atomic_shell.t array -> t option array array
Creates all possible atomic shell pairs from an array of atomic shells.
If an atomic shell pair is not significant, sets the value to None
.
Printers
val pp : Format.formatter -> t -> unit