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Improved FCI program

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This commit is contained in:
Anthony Scemama 2020-02-20 23:27:45 +01:00
parent 4e8efef264
commit 873342f8ed
1 changed files with 41 additions and 10 deletions
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51
run_fci.ml
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@ -1,8 +1,10 @@
open Lacaml.D
let () = let () =
let open Command_line in let open Command_line in
begin begin
set_header_doc (Sys.argv.(0) ^ " - QCaml command"); set_header_doc (Sys.argv.(0) ^ " - QCaml command");
set_description_doc "Runs a Hartree-Fock calculation"; set_description_doc "Runs a Full CI calculation";
set_specs set_specs
[ { short='b' ; long="basis" ; opt=Mandatory; [ { short='b' ; long="basis" ; opt=Mandatory;
arg=With_arg "<string>"; arg=With_arg "<string>";
@ -19,6 +21,14 @@ let () =
{ short='c' ; long="charge" ; opt=Optional; { short='c' ; long="charge" ; opt=Optional;
arg=With_arg "<int>"; arg=With_arg "<int>";
doc="Total charge of the molecule. Default is 0"; } ; 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='s' ; long="state" ; opt=Optional;
arg=With_arg "<int>";
doc="Requested state. Default is 1."; } ;
] ]
end; end;
@ -29,10 +39,19 @@ let () =
let charge = let charge =
match Command_line.get "charge" with match Command_line.get "charge" with
| Some x -> int_of_string x | Some x -> ( if x.[0] = 'm' then
~- (int_of_string (String.sub x 1 (String.length x - 1)))
else
int_of_string x )
| None -> 0 | None -> 0
in in
let state =
match Command_line.get "state" with
| Some x -> int_of_string x
| None -> 1
in
let multiplicity = let multiplicity =
match Command_line.get "multiplicity" with match Command_line.get "multiplicity" with
| Some x -> int_of_string x | Some x -> int_of_string x
@ -44,25 +63,37 @@ let () =
else Printing.ppf_dev_null else Printing.ppf_dev_null
in in
let s = let simulation =
Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file Simulation.of_filenames ~charge ~multiplicity ~nuclei:nuclei_file basis_file
in in
let hf = HartreeFock.make s in let hf = HartreeFock.make simulation in
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf; if Parallel.master then
Format.fprintf ppf "@[%a@]@." HartreeFock.pp hf;
let mos = let mo_basis =
MOBasis.of_hartree_fock hf MOBasis.of_hartree_fock hf
in in
let space = let frozen_core =
DeterminantSpace.fci_of_mo_basis ~frozen_core:false mos Command_line.get_bool "frozen-core"
in in
let ci = CI.make space in
Format.fprintf ppf "FCI energy : %20.16f@." ((CI.eigenvalues ci).{1} +. Simulation.nuclear_repulsion s); let space =
DeterminantSpace.fci_of_mo_basis ~frozen_core mo_basis
in
let ci = CI.make space ~n_states:state in
if Parallel.master then
Format.fprintf ppf "FCI energy : ";
Vec.iteri (fun i x -> if i <= state then
Format.fprintf ppf "%20.16f@; " (x +. Simulation.nuclear_repulsion simulation) )
(CI.eigenvalues ci);
(* (*
let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in let s2 = Util.xt_o_x ~o:(CI.s2_matrix ci) ~x:(CI.eigenvectors ci) in
Util.list_range 1 (DeterminantSpace.size space) Util.list_range 1 (DeterminantSpace.size space)
|> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i}); |> List.iter (fun i -> Format.printf "@[%f@]@;" s2.{i,i});
*) *)
Format.fprintf ppf "@.";