From 61ac91e5725e8d48337110f7faa8646c7237deaf Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 13 Jan 2020 11:39:40 +0100 Subject: [PATCH] Added frozen-core option to run --- MOBasis/MOClass.ml | 2 +- MOBasis/MOClass.mli | 2 +- run_fci_f12.ml | 9 ++++++++- 3 files changed, 10 insertions(+), 3 deletions(-) diff --git a/MOBasis/MOClass.ml b/MOBasis/MOClass.ml index 2276d3f..22d90d1 100644 --- a/MOBasis/MOClass.ml +++ b/MOBasis/MOClass.ml @@ -96,7 +96,7 @@ let mo_class_array t = result -let fci ?(frozen_core=true) mo_basis = +let fci ~frozen_core mo_basis = let mo_num = MOBasis.size mo_basis in let ncore = (Nuclei.small_core @@ Simulation.nuclei @@ MOBasis.simulation mo_basis) / 2 in of_list ( diff --git a/MOBasis/MOClass.mli b/MOBasis/MOClass.mli index 9f4cd1b..4c6e29f 100644 --- a/MOBasis/MOClass.mli +++ b/MOBasis/MOClass.mli @@ -15,7 +15,7 @@ val of_list : mo_class list -> t val to_list : t -> mo_class list -val fci : ?frozen_core:bool -> MOBasis.t -> t +val fci : frozen_core:bool -> MOBasis.t -> t (** Creates the MO classes for FCI calculations : all [Active]. The [n] lowest MOs are [Core] if [frozen_core = true]. *) diff --git a/run_fci_f12.ml b/run_fci_f12.ml index b63759e..a99b1b0 100644 --- a/run_fci_f12.ml +++ b/run_fci_f12.ml @@ -26,6 +26,10 @@ let () = arg=With_arg ""; doc="Total charge of the molecule. Default is 0"; } ; + { short='f' ; long="frozen-core" ; opt=Optional; + arg=Without_arg ; + doc="Freeze core MOs. Default is false."; } ; + (* { short='e' ; long="expo" ; opt=Optional; arg=With_arg ""; @@ -99,9 +103,12 @@ let () = MOBasis.of_hartree_fock hf in + let frozen_core = + Command_line.get_bool "frozen-core" + in let fcif12 = - F12CI.make ~simulation ~frozen_core:false ~mo_basis ~aux_basis_filename ~state () + F12CI.make ~simulation ~frozen_core ~mo_basis ~aux_basis_filename ~state () in let ci = F12CI.ci fcif12 in