mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-11-14 01:53:39 +01:00
29 lines
761 B
OCaml
29 lines
761 B
OCaml
|
type t
|
||
|
|
val get_chem : t -> int -> int -> int -> int -> float
|
||
|
|
val get_phys : t -> int -> int -> int -> int -> float
|
||
|
|
|
||
|
|
val zero_m : maxm:int -> expo_pq_inv:float -> norm_pq_sq:float -> float array
|
||
|
|
|
||
|
|
val contracted_class_shell_pairs :
|
||
|
|
?schwartz_p:float Zmap.t ->
|
||
|
|
?schwartz_q:float Zmap.t ->
|
||
|
|
ContractedShellPair.t ->
|
||
|
|
ContractedShellPair.t -> float Zmap.t
|
||
|
|
|
||
|
|
val contracted_class_shell_pairs_vec :
|
||
|
|
?schwartz_p:float Zmap.t ->
|
||
|
|
?schwartz_q:float Zmap.t ->
|
||
|
|
ContractedShellPair.t ->
|
||
|
|
ContractedShellPair.t -> float Zmap.t
|
||
|
|
|
||
|
|
val contracted_class_atomic_shell_pairs :
|
||
|
|
?schwartz_p:float Zmap.t ->
|
||
|
|
?schwartz_q:float Zmap.t ->
|
||
|
|
AtomicShellPair.t ->
|
||
|
|
AtomicShellPair.t -> float Zmap.t
|
||
|
|
|
||
|
|
val of_basis : Basis.t -> t
|
||
|
|
|
||
|
|
val to_file : filename:string -> t -> unit
|
||
|
|
|