QCaml/gaussian/atomic_shell_pair_couple.org

• Atomic shell pair couple
  • Type
  • Access
  • Creation
  • Printers

Atomic shell pair couple

An atomic shell pair couple is the cartesian product between two sets of functions, one set over electron one and one set over electron two. Both sets are atomic shell pairs.

These are usually called shell quartets in the literature, but we prefer to use pair for two functions with the same electron, and couple for two functions acting on different electrons, since they will be coupled by a two-electron operator.

Type

type t

open Common

Access

val ang_mom                       : t -> Angular_momentum.t
val atomic_shell_a                : t -> Atomic_shell.t
val atomic_shell_b                : t -> Atomic_shell.t
val atomic_shell_c                : t -> Atomic_shell.t
val atomic_shell_d                : t -> Atomic_shell.t
val atomic_shell_pair_p           : t -> Atomic_shell_pair.t
val atomic_shell_pair_q           : t -> Atomic_shell_pair.t
val contracted_shell_pair_couples : t -> Contracted_shell_pair_couple.t list
val monocentric                   : t -> bool
val norm_scales                   : t -> float array
val zkey_array                    : t -> Zkey.t array

ang_mom	Total angular momentum of the shell pair couple: sum of the angular momenta of all the shells.
atomic_shell_a	Returns the first atomic shell of the first shell pair.
atomic_shell_b	Returns the second atomic shell of the first shell pair.
atomic_shell_c	Returns the first atomic shell of the second shell pair.
atomic_shell_d	Returns the second atomic shell of the second shell pair.
atomic_shell_pair_p	Returns the first atomic shell pair that was used to build the shell pair.
atomic_shell_pair_q	Returns the second atomic shell pair that was used to build the shell pair.
contracted_shell_pair_couples	Returns the list of significant contracted shell pair couples.
monocentric	True if all four atomic shells have the same center.
norm_scales	Scaling factors of normalization coefficients inside the shell. The ordering is the same as zkey_array.
zkey_array	Returns the array of Zkey.t relative to the four shells of the shell pair couple.

Creation

val make : ?cutoff:float -> Atomic_shell_pair.t -> Atomic_shell_pair.t -> t option

Default cutoff is $\epsilon$.

make	Creates an atomic shell pair couple using two atomic shell pairs.

Printers

val pp : Format.formatter -> t -> unit