LCPQ
/
QCaml
mirror of https://gitlab.com/scemama/QCaml.git
10
1
Fork 0
Code Releases Activity

functions ao<->mo

This commit is contained in:
Anthony Scemama 2020-04-30 10:11:10 +02:00
parent 0094b36c86
commit f283fd33f8
1 changed files with 9 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
MOBasis/MOBasis.mli
View File

@ -73,6 +73,15 @@ val of_hartree_fock : HartreeFock.t -> t
val of_mo_basis : Simulation.t -> t -> t
(** Project the MOs of the other basis on the current one. *)
val mo_matrix_of_ao_matrix : mo_coef:Mat.t -> Mat.t -> Mat.t
(** Build a matrix in MO basis from a matrix in AO basis. *)
val ao_matrix_of_mo_matrix : mo_coef:Mat.t -> ao_overlap:Mat.t -> Mat.t -> Mat.t
(** Build a matrix in AO basis from a matrix in MO basis. *)
(** {1 Printers} *)
val pp : ?start:int -> ?finish:int -> Format.formatter -> t -> unit