From f283fd33f867df5daabc110d980b50cb3048941f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 30 Apr 2020 10:11:10 +0200 Subject: [PATCH] functions ao<->mo --- MOBasis/MOBasis.mli | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/MOBasis/MOBasis.mli b/MOBasis/MOBasis.mli index 3f8a0bc..d918cfc 100644 --- a/MOBasis/MOBasis.mli +++ b/MOBasis/MOBasis.mli @@ -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