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QCaml
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Added frozen-core option to run

This commit is contained in:
Anthony Scemama 2020-01-13 11:39:40 +01:00
parent e493eb28cd
commit 61ac91e572
3 changed files with 10 additions and 3 deletions
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2
MOBasis/MOClass.ml
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@ -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 (

2
MOBasis/MOClass.mli
View File

@ -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].
*)

9
run_fci_f12.ml
View File

@ -26,6 +26,10 @@ let () =
arg=With_arg "<int>";
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 "<float>";
@ -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